@MOLECULE ZINC00211484 39 41 0 0 0 SMALL USER_CHARGES N-(2,5-dimethoxyphenyl)-4-hydroxy-phthalazine-1-carboxamide @ATOM 1 C1 1.4747 -4.4826 -1.2182 C.3 1 <0> 0.0268 2 O1 0.1960 -3.8448 -1.2299 O.3 1 <0> -0.3126 3 C2 0.1074 -2.6283 -0.6288 C.ar 1 <0> 0.1170 4 C3 1.2293 -2.0626 -0.0406 C.ar 1 <0> -0.1829 5 C4 1.1428 -0.8262 0.5717 C.ar 1 <0> -0.1462 6 C5 -0.0649 -0.1487 0.5999 C.ar 1 <0> 0.0687 7 C6 -1.1946 -0.7164 0.0149 C.ar 1 <0> 0.1568 8 C7 -1.1037 -1.9544 -0.6046 C.ar 1 <0> -0.1275 9 N1 -2.4180 -0.0363 0.0468 N.am 1 <0> -0.6380 10 C8 -3.5736 -0.7233 -0.0468 C.2 1 <0> 0.5964 11 O2 -3.5588 -1.9393 -0.0577 O.2 1 <0> -0.4953 12 C9 -4.8569 -0.0001 -0.1362 C.2 1 <0> 0.0676 13 C10 -6.1218 -0.7255 -0.2385 C.ar 1 <0> -0.0298 14 C11 -6.1978 -2.1196 -0.2465 C.ar 1 <0> -0.0983 15 C12 -7.4193 -2.7223 -0.3337 C.ar 1 <0> -0.0743 16 C13 -8.5877 -1.9684 -0.4090 C.ar 1 <0> -0.1128 17 C14 -8.5479 -0.6051 -0.3980 C.ar 1 <0> -0.0423 18 C15 -7.3113 0.0446 -0.3095 C.ar 1 <0> -0.1197 19 C16 -7.1840 1.4502 -0.2868 C.2 1 <0> 0.4634 20 N2 -5.9820 1.9947 -0.2014 N.am 1 <0> -0.4105 21 N3 -4.8937 1.3248 -0.1258 N.2 1 <0> -0.1929 22 O3 -8.2838 2.2348 -0.3575 O.2 1 <0> -0.5701 23 O4 -0.1492 1.0679 1.2032 O.3 1 <0> -0.3198 24 C17 1.0473 1.5866 1.7874 C.3 1 <0> 0.0293 25 H1 2.2009 -3.8501 -1.7287 H 1 <0> 0.0556 26 H2 1.7921 -4.6414 -0.1877 H 1 <0> 0.0558 27 H3 1.4064 -5.4428 -1.7294 H 1 <0> 0.1017 28 H4 2.1719 -2.5891 -0.0609 H 1 <0> 0.1339 29 H5 2.0177 -0.3885 1.0291 H 1 <0> 0.1375 30 H6 -1.9767 -2.3949 -1.0631 H 1 <0> 0.1629 31 H7 -2.4338 0.9295 0.1364 H 1 <0> 0.4267 32 H8 -5.2986 -2.7150 -0.1890 H 1 <0> 0.1727 33 H9 -7.4805 -3.8005 -0.3449 H 1 <0> 0.1403 34 H10 -9.5409 -2.4714 -0.4777 H 1 <0> 0.1397 35 H11 -9.4617 -0.0325 -0.4566 H 1 <0> 0.1489 36 H12 -5.9191 2.9927 -0.1956 H 1 <0> 0.4568 37 H13 1.8108 1.6940 1.0170 H 1 <0> 0.0564 38 H14 0.8417 2.5597 2.2333 H 1 <0> 0.1019 39 H15 1.4021 0.9017 2.5576 H 1 <0> 0.0562 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 ar 13 6 23 1 14 7 8 ar 15 7 9 1 16 8 30 1 17 9 10 am 18 9 31 1 19 10 11 2 20 10 12 1 21 12 13 1 22 12 21 2 23 13 14 ar 24 13 18 ar 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 ar 30 16 34 1 31 17 18 ar 32 17 35 1 33 18 19 1 34 19 20 am 35 19 22 2 36 20 36 1 37 20 21 1 38 23 24 1 39 24 37 1 40 24 38 1 41 24 39 1 @MOLECULE ZINC00211498 33 35 0 0 0 SMALL USER_CHARGES 4-oxo-N-(3-pyridylmethyl)-3H-phthalazine-1-carboxamide @ATOM 1 C1 0.1073 -6.0653 2.6032 C.ar 1 <0> -0.0855 2 C2 0.1258 -6.4661 3.9327 C.ar 1 <0> -0.1133 3 C3 0.1233 -5.5351 4.9495 C.ar 1 <0> -0.0536 4 C4 0.1023 -4.1803 4.6333 C.ar 1 <0> -0.1411 5 C5 0.0783 -3.7721 3.2795 C.ar 1 <0> -0.0362 6 C6 0.0860 -4.7277 2.2693 C.ar 1 <0> -0.0950 7 C7 0.0622 -2.3256 3.0086 C.2 1 <0> 0.0589 8 N1 0.0603 -1.4860 4.0154 N.2 1 <0> -0.1934 9 N2 0.0763 -1.8368 5.2456 N.am 1 <0> -0.4644 10 H1 0.0728 -1.1194 5.9423 H 1 <0> 0.4496 11 C8 0.0976 -3.1225 5.6533 C.2 1 <0> 0.5167 12 O1 0.1122 -3.4000 6.8385 O.2 1 <0> -0.4974 13 C9 0.0422 -1.8260 1.6194 C.2 1 <0> 0.5974 14 O2 0.0441 -2.6110 0.6910 O.2 1 <0> -0.5191 15 N3 0.0219 -0.4998 1.3805 N.am 1 <0> -0.7082 16 C10 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1655 17 C11 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1672 18 C12 -1.2236 2.1886 0.0197 C.ar 1 <0> -0.0539 19 C13 -1.1941 3.5745 0.0317 C.ar 1 <0> -0.1737 20 C14 0.0270 4.2222 0.0240 C.ar 1 <0> 0.1089 21 N4 1.1537 3.5373 0.0100 N.ar 1 <0> -0.4848 22 C15 1.1636 2.2185 0.0029 C.ar 1 <0> 0.1209 23 H2 0.1094 -6.8104 1.8213 H 1 <0> 0.1377 24 H3 0.1421 -7.5190 4.1728 H 1 <0> 0.1376 25 H4 0.1377 -5.8542 5.9812 H 1 <0> 0.1432 26 H5 0.0713 -4.4249 1.2327 H 1 <0> 0.1716 27 H6 0.0204 0.1265 2.1212 H 1 <0> 0.4113 28 H7 -0.8878 -0.3767 -0.5053 H 1 <0> 0.0859 29 H8 0.8920 -0.3525 -0.5222 H 1 <0> 0.0877 30 H9 -2.1630 1.6556 0.0215 H 1 <0> 0.1378 31 H10 -2.1135 4.1410 0.0429 H 1 <0> 0.1391 32 H11 0.0587 5.3017 0.0291 H 1 <0> 0.1589 33 H12 2.1064 1.6919 -0.0086 H 1 <0> 0.1579 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 2 20 13 15 am 21 15 16 1 22 15 27 1 23 16 17 1 24 16 28 1 25 16 29 1 26 17 22 ar 27 17 18 ar 28 18 19 ar 29 18 30 1 30 19 20 ar 31 19 31 1 32 20 21 ar 33 20 32 1 34 21 22 ar 35 22 33 1 @MOLECULE ZINC00269684 37 39 0 0 0 SMALL USER_CHARGES N-benzyl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide @ATOM 1 C1 1.0847 3.3489 -0.5995 C.3 1 <0> 0.0798 2 N1 1.1435 1.9300 -0.2398 N.am 1 <0> -0.5912 3 C2 2.4042 1.1943 -0.3647 C.3 1 <0> 0.1556 4 C3 2.4988 0.5898 -1.7419 C.ar 1 <0> -0.1132 5 C4 2.0079 -0.6815 -1.9739 C.ar 1 <0> -0.0931 6 C5 2.0904 -1.2341 -3.2383 C.ar 1 <0> -0.1237 7 C6 2.6727 -0.5194 -4.2683 C.ar 1 <0> -0.1144 8 C7 3.1686 0.7496 -4.0350 C.ar 1 <0> -0.1250 9 C8 3.0815 1.3043 -2.7718 C.ar 1 <0> -0.1059 10 C9 0.0378 1.3014 0.2059 C.2 1 <0> 0.5934 11 O1 0.0594 0.1025 0.4070 O.2 1 <0> -0.5203 12 C10 -1.2015 2.0677 0.4443 C.2 1 <0> 0.0589 13 C11 -2.4554 1.3716 0.7748 C.ar 1 <0> -0.0348 14 C12 -2.5415 -0.0116 0.8896 C.ar 1 <0> -0.0942 15 C13 -3.7517 -0.5902 1.2086 C.ar 1 <0> -0.0860 16 C14 -4.8798 0.1916 1.4201 C.ar 1 <0> -0.1138 17 C15 -4.8151 1.5648 1.3163 C.ar 1 <0> -0.0541 18 C16 -3.6030 2.1679 0.9957 C.ar 1 <0> -0.1411 19 C17 -3.4454 3.6230 0.8645 C.2 1 <0> 0.5164 20 O2 -4.3913 4.3700 1.0354 O.2 1 <0> -0.4994 21 N2 -2.2281 4.1117 0.5497 N.am 1 <0> -0.4701 22 H1 -2.1244 5.1023 0.4609 H 1 <0> 0.4488 23 N3 -1.1992 3.3758 0.3587 N.2 1 <0> -0.1874 24 H2 1.2275 3.9565 0.2941 H 1 <0> 0.0663 25 H3 1.8703 3.5737 -1.3210 H 1 <0> 0.0701 26 H4 0.1127 3.5723 -1.0393 H 1 <0> 0.0860 27 H5 3.2400 1.8765 -0.2092 H 1 <0> 0.0922 28 H6 2.4381 0.4019 0.3830 H 1 <0> 0.0969 29 H7 1.5567 -1.2415 -1.1682 H 1 <0> 0.1302 30 H8 1.7032 -2.2257 -3.4205 H 1 <0> 0.1224 31 H9 2.7404 -0.9526 -5.2553 H 1 <0> 0.1213 32 H10 3.6239 1.3079 -4.8397 H 1 <0> 0.1219 33 H11 3.4690 2.2958 -2.5895 H 1 <0> 0.1204 34 H12 -1.6692 -0.6273 0.7268 H 1 <0> 0.1703 35 H13 -3.8233 -1.6644 1.2947 H 1 <0> 0.1371 36 H14 -5.8184 -0.2815 1.6683 H 1 <0> 0.1372 37 H15 -5.6965 2.1664 1.4825 H 1 <0> 0.1429 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 10 am 7 3 4 1 8 3 27 1 9 3 28 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 29 1 14 6 7 ar 15 6 30 1 16 7 8 ar 17 7 31 1 18 8 9 ar 19 8 32 1 20 9 33 1 21 10 11 2 22 10 12 1 23 12 23 2 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 35 1 31 16 17 ar 32 16 36 1 33 17 18 ar 34 17 37 1 35 18 19 1 36 19 20 2 37 19 21 am 38 21 22 1 39 21 23 1 @MOLECULE ZINC00366896 36 39 0 0 0 SMALL USER_CHARGES 10-methyl-3-(4-oxo-3H-phthalazin-1-yl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one @ATOM 1 C1 -3.6877 3.5727 -0.5216 C.3 1 <0> 0.0737 2 N1 -2.3892 4.2506 -0.5473 N.am 1 <0> -0.5540 3 C2 -1.2113 3.5436 -0.2651 C.ar 1 <0> 0.0977 4 C3 -1.1988 2.1612 -0.2800 C.ar 1 <0> -0.0857 5 C4 -0.0180 1.4771 0.0102 C.ar 1 <0> -0.0293 6 C5 1.1451 2.1897 0.3024 C.ar 1 <0> -0.0879 7 C6 1.1285 3.5697 0.3095 C.ar 1 <0> -0.1027 8 C7 -0.0443 4.2511 0.0266 C.ar 1 <0> 0.0951 9 O1 -0.0711 5.6107 0.0287 O.3 1 <0> -0.2983 10 C8 -0.9597 6.2377 -0.8997 C.3 1 <0> 0.0514 11 C9 -2.3082 5.5662 -0.8427 C.2 1 <0> 0.4869 12 O2 -3.3161 6.2044 -1.0617 O.2 1 <0> -0.5023 13 C10 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1831 14 C11 0.7466 -0.7366 1.0366 C.ar 1 <0> -0.0555 15 C12 1.4475 -0.0754 2.0441 C.ar 1 <0> -0.1040 16 C13 2.1295 -0.8073 2.9910 C.ar 1 <0> -0.0855 17 C14 2.1261 -2.1956 2.9528 C.ar 1 <0> -0.1093 18 C15 1.4403 -2.8696 1.9665 C.ar 1 <0> -0.0533 19 C16 0.7434 -2.1482 0.9981 C.ar 1 <0> -0.1251 20 C17 -0.0053 -2.8137 -0.0761 C.2 1 <0> 0.5297 21 O3 -0.0357 -4.0293 -0.1476 O.2 1 <0> -0.5180 22 N2 -0.6590 -2.0577 -0.9817 N.am 1 <0> -0.5334 23 H1 -1.1663 -2.5089 -1.7159 H 1 <0> 0.4448 24 N3 -0.6473 -0.6638 -0.9230 N.2 1 <0> -0.2248 25 H2 -4.1103 3.6349 0.4812 H 1 <0> 0.0702 26 H3 -4.3623 4.0528 -1.2305 H 1 <0> 0.0890 27 H4 -3.5567 2.5261 -0.7964 H 1 <0> 0.0830 28 H5 -2.1002 1.6132 -0.5114 H 1 <0> 0.1434 29 H6 2.0603 1.6605 0.5231 H 1 <0> 0.1464 30 H7 2.0305 4.1190 0.5355 H 1 <0> 0.1505 31 H8 -0.5529 6.1499 -1.9071 H 1 <0> 0.1037 32 H9 -1.0679 7.2914 -0.6426 H 1 <0> 0.1496 33 H10 1.4561 1.0039 2.0816 H 1 <0> 0.1488 34 H11 2.6728 -0.2959 3.7718 H 1 <0> 0.1388 35 H12 2.6669 -2.7523 3.7038 H 1 <0> 0.1388 36 H13 1.4421 -3.9494 1.9437 H 1 <0> 0.1445 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 11 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 28 1 11 5 6 ar 12 5 13 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 30 1 17 8 9 1 18 9 10 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 12 2 23 13 24 2 24 13 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 33 1 29 16 17 ar 30 16 34 1 31 17 18 ar 32 17 35 1 33 18 19 ar 34 18 36 1 35 19 20 1 36 20 21 2 37 20 22 am 38 22 23 1 39 22 24 1 @MOLECULE ZINC00443455 32 35 0 0 0 SMALL USER_CHARGES 4-(benzothiazol-2-ylmethyl)-2H-phthalazin-1-one @ATOM 1 C1 2.4388 11.3925 0.9986 C.ar 1 <0> -0.0856 2 C2 2.5416 11.8098 2.3194 C.ar 1 <0> -0.1093 3 C3 2.3618 10.9187 3.3546 C.ar 1 <0> -0.0535 4 C4 2.0740 9.5851 3.0672 C.ar 1 <0> -0.1237 5 C5 1.9698 9.1645 1.7217 C.ar 1 <0> -0.0569 6 C6 2.1570 10.0903 0.6935 C.ar 1 <0> -0.0980 7 C7 1.6659 7.7594 1.4497 C.2 1 <0> 0.1381 8 N1 1.4928 6.9293 2.4347 N.2 1 <0> -0.2195 9 N2 1.5947 7.3146 3.7717 N.am 1 <0> -0.5333 10 H1 1.4593 6.6294 4.4874 H 1 <0> 0.4437 11 C8 1.8711 8.5873 4.1248 C.2 1 <0> 0.5299 12 O1 1.9504 8.9024 5.2988 O.2 1 <0> -0.5192 13 C9 1.5475 7.2759 0.0273 C.3 1 <0> 0.0302 14 C10 1.2317 5.8024 0.0224 C.2 1 <0> 0.1428 15 N3 0.0628 5.2260 0.0301 N.2 1 <0> -0.4927 16 C11 -0.0841 3.8848 0.0238 C.ar 1 <0> 0.0779 17 C12 -1.2710 3.1189 0.0306 C.ar 1 <0> -0.0579 18 C13 -1.2205 1.7595 0.0174 C.ar 1 <0> -0.1119 19 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0924 20 C15 1.1713 1.7891 0.0005 C.ar 1 <0> -0.0684 21 C16 1.1308 3.1622 0.0083 C.ar 1 <0> -0.1483 22 S1 2.3376 4.4639 0.0043 S.3 1 <0> 0.0403 23 H2 2.5832 12.1070 0.2017 H 1 <0> 0.1380 24 H3 2.7644 12.8439 2.5372 H 1 <0> 0.1384 25 H4 2.4435 11.2500 4.3793 H 1 <0> 0.1444 26 H5 2.0799 9.7789 -0.3378 H 1 <0> 0.1431 27 H6 2.4891 7.4474 -0.4943 H 1 <0> 0.1282 28 H7 0.7487 7.8204 -0.4762 H 1 <0> 0.1338 29 H8 -2.2288 3.6179 0.0425 H 1 <0> 0.1328 30 H9 -2.1433 1.1983 0.0183 H 1 <0> 0.1350 31 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.1396 32 H11 2.1193 1.2717 -0.0117 H 1 <0> 0.1346 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 1 20 13 27 1 21 13 28 1 22 14 22 1 23 14 15 2 24 15 16 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 29 1 29 18 19 ar 30 18 30 1 31 19 20 ar 32 19 31 1 33 20 21 ar 34 20 32 1 35 21 22 1 @MOLECULE ZINC00492832 33 36 0 0 0 SMALL USER_CHARGES 4-(1H-benzoimidazol-2-ylmethyl)-2H-phthalazin-1-one @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0860 2 C2 1.1864 1.7770 0.0003 C.ar 1 <0> -0.1118 3 C3 1.1954 3.1546 0.0076 C.ar 1 <0> -0.0530 4 C4 -0.0148 3.8468 0.0229 C.ar 1 <0> -0.1254 5 C5 -1.2328 3.1295 0.0306 C.ar 1 <0> -0.0545 6 C6 -1.2108 1.7336 0.0173 C.ar 1 <0> -0.1008 7 C7 -2.4874 3.8820 0.0461 C.2 1 <0> 0.1295 8 N1 -2.4660 5.1815 0.0525 N.2 1 <0> -0.1954 9 N2 -1.2798 5.9158 0.0451 N.am 1 <0> -0.5342 10 H1 -1.3257 6.9147 0.0505 H 1 <0> 0.4437 11 C8 -0.0722 5.3138 0.0308 C.2 1 <0> 0.5284 12 O1 0.9508 5.9750 0.0250 O.2 1 <0> -0.5214 13 C9 -3.8047 3.1501 0.0552 C.3 1 <0> 0.0253 14 C10 -4.9337 4.1482 0.0707 C.2 1 <0> 0.2827 15 N3 -5.9469 4.1928 -0.8359 N.pl3 1 <0> -0.6000 16 H2 -6.0702 3.5813 -1.6174 H 1 <0> 0.4276 17 C11 -6.7733 5.2388 -0.4770 C.ar 1 <0> 0.0509 18 C12 -7.9445 5.7693 -1.0008 C.ar 1 <0> -0.1139 19 C13 -8.5353 6.8549 -0.3902 C.ar 1 <0> -0.0998 20 C14 -7.9672 7.4197 0.7431 C.ar 1 <0> -0.1291 21 C15 -6.8150 6.9113 1.2722 C.ar 1 <0> -0.0619 22 C16 -6.1987 5.8110 0.6704 C.ar 1 <0> 0.0477 23 N4 -5.0784 5.0963 0.9499 N.2 1 <0> -0.4607 24 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1368 25 H4 2.1214 1.2366 -0.0119 H 1 <0> 0.1376 26 H5 2.1314 3.6935 0.0019 H 1 <0> 0.1438 27 H6 -2.1358 1.1762 0.0183 H 1 <0> 0.1411 28 H7 -3.8813 2.5287 -0.8370 H 1 <0> 0.1148 29 H8 -3.8644 2.5203 0.9429 H 1 <0> 0.1278 30 H9 -8.3908 5.3334 -1.8824 H 1 <0> 0.1225 31 H10 -9.4465 7.2685 -0.7963 H 1 <0> 0.1302 32 H11 -8.4408 8.2700 1.2113 H 1 <0> 0.1294 33 H12 -6.3817 7.3583 2.1547 H 1 <0> 0.1285 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 1 20 13 28 1 21 13 29 1 22 14 23 2 23 14 15 1 24 15 16 1 25 15 17 1 26 17 22 ar 27 17 18 ar 28 18 19 ar 29 18 30 1 30 19 20 ar 31 19 31 1 32 20 21 ar 33 20 32 1 34 21 22 ar 35 21 33 1 36 22 23 1 @MOLECULE ZINC00492868 36 38 0 0 0 SMALL USER_CHARGES 4-[(4-ethylphenyl)methyl]-2H-phthalazin-1-one @ATOM 1 C1 9.3034 6.4898 -0.0530 C.3 1 <0> -0.1469 2 C2 7.9459 7.1954 -0.0383 C.3 1 <0> -0.0876 3 C3 6.8449 6.1664 -0.0325 C.ar 1 <0> -0.0789 4 C4 6.3506 5.6899 1.1673 C.ar 1 <0> -0.1165 5 C5 5.3400 4.7467 1.1726 C.ar 1 <0> -0.1007 6 C6 4.8235 4.2803 -0.0219 C.ar 1 <0> -0.0812 7 C7 5.3215 4.7530 -1.2217 C.ar 1 <0> -0.1008 8 C8 6.3291 5.6994 -1.2269 C.ar 1 <0> -0.1165 9 C9 3.7218 3.2521 -0.0161 C.3 1 <0> -0.0182 10 C10 2.3852 3.9481 -0.0005 C.2 1 <0> 0.1382 11 C11 1.1514 3.1620 0.0076 C.ar 1 <0> -0.0596 12 C12 1.1673 1.7659 0.0004 C.ar 1 <0> -0.0979 13 C13 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0877 14 C14 -1.2301 1.7442 0.0174 C.ar 1 <0> -0.1116 15 C15 -1.2766 3.1211 0.0301 C.ar 1 <0> -0.0550 16 C16 -0.0856 3.8460 0.0226 C.ar 1 <0> -0.1267 17 C17 -0.0677 5.3140 0.0294 C.2 1 <0> 0.5282 18 O1 -1.1082 5.9473 0.0419 O.2 1 <0> -0.5233 19 N1 1.1232 5.9484 0.0210 N.am 1 <0> -0.5374 20 H1 1.1421 6.9482 0.0255 H 1 <0> 0.4424 21 N2 2.3288 5.2466 0.0062 N.2 1 <0> -0.2177 22 H2 10.0998 7.2340 -0.0572 H 1 <0> 0.0579 23 H3 9.3967 5.8629 0.8338 H 1 <0> 0.0556 24 H4 9.3809 5.8697 -0.9461 H 1 <0> 0.0556 25 H5 7.8527 7.8223 -0.9250 H 1 <0> 0.0711 26 H6 7.8684 7.8155 0.8548 H 1 <0> 0.0711 27 H7 6.7536 6.0547 2.1005 H 1 <0> 0.1197 28 H8 4.9538 4.3743 2.1099 H 1 <0> 0.1187 29 H9 4.9210 4.3855 -2.1549 H 1 <0> 0.1188 30 H10 6.7151 6.0720 -2.1643 H 1 <0> 0.1197 31 H11 3.8151 2.6247 0.8703 H 1 <0> 0.1044 32 H12 3.7984 2.6325 -0.9096 H 1 <0> 0.1044 33 H13 2.1071 1.2340 -0.0114 H 1 <0> 0.1416 34 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.1364 35 H15 -2.1502 1.1786 0.0191 H 1 <0> 0.1372 36 H16 -2.2268 3.6342 0.0416 H 1 <0> 0.1432 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 27 1 12 5 6 ar 13 5 28 1 14 6 7 ar 15 6 9 1 16 7 8 ar 17 7 29 1 18 8 30 1 19 9 10 1 20 9 31 1 21 9 32 1 22 10 21 2 23 10 11 1 24 11 16 ar 25 11 12 ar 26 12 13 ar 27 12 33 1 28 13 14 ar 29 13 34 1 30 14 15 ar 31 14 35 1 32 15 16 ar 33 15 36 1 34 16 17 1 35 17 18 2 36 17 19 am 37 19 20 1 38 19 21 1 @MOLECULE ZINC00554149 34 37 0 0 0 SMALL USER_CHARGES 4-(1H-indol-3-ylmethyl)-2H-phthalazin-1-one @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0881 2 C2 1.1864 1.7770 0.0003 C.ar 1 <0> -0.1130 3 C3 1.1954 3.1546 0.0067 C.ar 1 <0> -0.0554 4 C4 -0.0148 3.8468 0.0215 C.ar 1 <0> -0.1274 5 C5 -1.2328 3.1295 0.0297 C.ar 1 <0> -0.0582 6 C6 -1.2108 1.7335 0.0172 C.ar 1 <0> -0.0983 7 C7 -2.4874 3.8819 0.0458 C.2 1 <0> 0.1365 8 N1 -2.4660 5.1815 0.0526 N.2 1 <0> -0.2125 9 N2 -1.2798 5.9158 0.0447 N.am 1 <0> -0.5389 10 H1 -1.3257 6.9147 0.0505 H 1 <0> 0.4412 11 C8 -0.0722 5.3138 0.0294 C.2 1 <0> 0.5276 12 O1 0.9508 5.9750 0.0231 O.2 1 <0> -0.5257 13 C9 -3.8047 3.1501 0.0549 C.3 1 <0> 0.0187 14 C10 -4.9337 4.1482 0.0710 C.2 1 <0> -0.1659 15 C11 -5.5834 4.6015 1.1547 C.2 1 <0> 0.0681 16 N3 -6.5471 5.4978 0.7801 N.pl3 1 <0> -0.5941 17 H2 -7.1458 5.9589 1.3881 H 1 <0> 0.4162 18 C12 -6.5409 5.6469 -0.5887 C.ar 1 <0> 0.0957 19 C13 -5.5261 4.8125 -1.0925 C.ar 1 <0> -0.0871 20 C14 -5.2838 4.7622 -2.4663 C.ar 1 <0> -0.0713 21 C15 -6.0325 5.5274 -3.3157 C.ar 1 <0> -0.1454 22 C16 -7.0323 6.3546 -2.8235 C.ar 1 <0> -0.1001 23 C17 -7.2933 6.4140 -1.4718 C.ar 1 <0> -0.1302 24 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1357 25 H4 2.1214 1.2366 -0.0112 H 1 <0> 0.1364 26 H5 2.1314 3.6935 0.0006 H 1 <0> 0.1423 27 H6 -2.1358 1.1761 0.0186 H 1 <0> 0.1419 28 H7 -3.8815 2.5290 -0.8375 H 1 <0> 0.1019 29 H8 -3.8642 2.5200 0.9424 H 1 <0> 0.1019 30 H9 -5.3764 4.3027 2.1717 H 1 <0> 0.1678 31 H10 -4.5072 4.1211 -2.8565 H 1 <0> 0.1169 32 H11 -5.8448 5.4878 -4.3786 H 1 <0> 0.1204 33 H12 -7.6156 6.9534 -3.5074 H 1 <0> 0.1238 34 H13 -8.0723 7.0622 -1.0984 H 1 <0> 0.1184 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 1 20 13 28 1 21 13 29 1 22 14 19 1 23 14 15 2 24 15 16 1 25 15 30 1 26 16 17 1 27 16 18 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 20 21 ar 32 20 31 1 33 21 22 ar 34 21 32 1 35 22 23 ar 36 22 33 1 37 23 34 1 @MOLECULE ZINC00802301 51 54 0 0 0 SMALL USER_CHARGES 4-[4-methyl-3-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-2H-phthalazin-1-one @ATOM 1 C1 3.5481 3.4238 -1.5869 C.3 1 <0> -0.1982 2 C2 3.1189 3.5150 -3.0286 C.ar 1 <0> 0.0428 3 C3 3.4373 2.4956 -3.9082 C.ar 1 <0> -0.1398 4 C4 3.0520 2.5761 -5.2306 C.ar 1 <0> -0.0191 5 C5 2.3356 3.6855 -5.6788 C.ar 1 <0> -0.0640 6 C6 2.0130 4.7071 -4.7866 C.ar 1 <0> 0.0026 7 C7 2.4039 4.6153 -3.4662 C.ar 1 <0> -0.6825 8 S1 1.9977 5.9056 -2.3372 S.o2 1 <0> 2.6913 9 O1 1.3451 6.9164 -3.0933 O.2 1 <0> -0.9519 10 O2 3.1690 6.1615 -1.5744 O.2 1 <0> -0.9483 11 N1 0.8712 5.2995 -1.2856 N.pl3 1 <0> -0.9929 12 C8 1.2807 4.7415 0.0104 C.3 1 <0> 0.1087 13 C9 0.7062 3.3275 0.1422 C.3 1 <0> -0.1372 14 C10 -0.8085 3.3747 -0.0714 C.3 1 <0> -0.0896 15 C11 -1.1109 3.8896 -1.4805 C.3 1 <0> -0.1326 16 C12 -0.5570 5.3099 -1.6307 C.3 1 <0> 0.1204 17 C13 -1.3905 1.9694 0.0936 C.3 1 <0> -0.1490 18 C14 1.9192 3.7783 -7.0979 C.2 1 <0> 0.1830 19 C15 2.0029 5.0629 -7.8078 C.ar 1 <0> -0.0586 20 C16 2.4689 6.2186 -7.1827 C.ar 1 <0> -0.1048 21 C17 2.5286 7.3982 -7.8915 C.ar 1 <0> -0.0821 22 C18 2.1299 7.4484 -9.2209 C.ar 1 <0> -0.1074 23 C19 1.6661 6.3188 -9.8584 C.ar 1 <0> -0.0525 24 C20 1.5975 5.1144 -9.1595 C.ar 1 <0> -0.1248 25 C21 1.1120 3.8790 -9.7882 C.2 1 <0> 0.5305 26 O3 0.7525 3.8771 -10.9520 O.2 1 <0> -0.5165 27 N2 1.0709 2.7466 -9.0568 N.am 1 <0> -0.5303 28 H1 0.7509 1.9296 -9.4704 H 1 <0> 0.4386 29 N3 1.4813 2.7159 -7.7237 N.2 1 <0> -0.2255 30 H2 2.7308 3.0201 -0.9894 H 1 <0> 0.0967 31 H3 4.4151 2.7681 -1.5068 H 1 <0> 0.0883 32 H4 3.8088 4.4172 -1.2219 H 1 <0> 0.1171 33 H5 3.9925 1.6371 -3.5600 H 1 <0> 0.1407 34 H6 3.3050 1.7819 -5.9172 H 1 <0> 0.1400 35 H7 1.4587 5.5688 -5.1281 H 1 <0> 0.1519 36 H8 0.8973 5.3682 0.8156 H 1 <0> 0.0796 37 H9 2.3687 4.7002 0.0631 H 1 <0> 0.0984 38 H10 0.9213 2.9387 1.1375 H 1 <0> 0.0798 39 H11 1.1593 2.6794 -0.6079 H 1 <0> 0.0723 40 H12 -1.2582 4.0426 0.6633 H 1 <0> 0.0747 41 H13 -0.6406 3.2361 -2.2153 H 1 <0> 0.0681 42 H14 -2.1891 3.9008 -1.6402 H 1 <0> 0.0776 43 H15 -1.0902 5.9830 -0.9593 H 1 <0> 0.0793 44 H16 -0.6815 5.6437 -2.6608 H 1 <0> 0.0889 45 H17 -1.1763 1.6030 1.0976 H 1 <0> 0.0563 46 H18 -2.4694 2.0028 -0.0585 H 1 <0> 0.0560 47 H19 -0.9406 1.3013 -0.6407 H 1 <0> 0.0541 48 H20 2.7813 6.1892 -6.1493 H 1 <0> 0.1428 49 H21 2.8896 8.2939 -7.4080 H 1 <0> 0.1410 50 H22 2.1836 8.3826 -9.7601 H 1 <0> 0.1406 51 H23 1.3582 6.3658 -10.8925 H 1 <0> 0.1458 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 5 ar 10 4 34 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 35 1 15 7 8 1 16 8 9 2 17 8 10 2 18 8 11 1 19 11 16 1 20 11 12 1 21 12 13 1 22 12 36 1 23 12 37 1 24 13 14 1 25 13 38 1 26 13 39 1 27 14 15 1 28 14 17 1 29 14 40 1 30 15 16 1 31 15 41 1 32 15 42 1 33 16 43 1 34 16 44 1 35 17 45 1 36 17 46 1 37 17 47 1 38 18 29 2 39 18 19 1 40 19 24 ar 41 19 20 ar 42 20 21 ar 43 20 48 1 44 21 22 ar 45 21 49 1 46 22 23 ar 47 22 50 1 48 23 24 ar 49 23 51 1 50 24 25 1 51 25 26 2 52 25 27 am 53 27 28 1 54 27 29 1 @MOLECULE ZINC00902556 49 52 0 0 0 SMALL USER_CHARGES N-(4-methoxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-benzenesulfonamide @ATOM 1 C1 -0.1357 1.5349 0.7504 C.3 1 <0> -0.1518 2 C2 0.2842 0.1476 0.3378 C.ar 1 <0> 0.0391 3 C3 0.8506 -0.0590 -0.9076 C.ar 1 <0> -0.1360 4 C4 1.2422 -1.3259 -1.2887 C.ar 1 <0> -0.0375 5 C5 1.0556 -2.4011 -0.4204 C.ar 1 <0> -0.0629 6 C6 0.4791 -2.1876 0.8310 C.ar 1 <0> 0.0214 7 C7 0.0966 -0.9148 1.2033 C.ar 1 <0> -0.6852 8 S1 -0.6317 -0.6428 2.7845 S.o2 1 <0> 2.6909 9 O1 -0.7258 -1.9141 3.4124 O.2 1 <0> -0.9385 10 O2 0.0667 0.4468 3.3713 O.2 1 <0> -0.9424 11 N1 -2.1837 -0.1263 2.5265 N.pl3 1 <0> -1.0539 12 C8 -3.1305 -1.0005 1.9809 C.ar 1 <0> 0.1175 13 C9 -2.8002 -1.7859 0.8844 C.ar 1 <0> -0.1199 14 C10 -3.7334 -2.6526 0.3502 C.ar 1 <0> -0.1751 15 C11 -5.0039 -2.7300 0.9012 C.ar 1 <0> 0.1199 16 C12 -5.3363 -1.9420 1.9932 C.ar 1 <0> -0.1264 17 C13 -4.4026 -1.0789 2.5322 C.ar 1 <0> -0.0873 18 O3 -5.9242 -3.5793 0.3707 O.3 1 <0> -0.3150 19 C14 -5.5139 -4.3609 -0.7531 C.3 1 <0> 0.0251 20 C15 1.4680 -3.7652 -0.8263 C.2 1 <0> 0.1791 21 C16 2.7211 -3.9659 -1.5683 C.ar 1 <0> -0.0555 22 C17 3.5514 -2.8994 -1.9099 C.ar 1 <0> -0.1074 23 C18 4.7155 -3.1397 -2.6059 C.ar 1 <0> -0.0841 24 C19 5.0709 -4.4319 -2.9699 C.ar 1 <0> -0.1087 25 C20 4.2657 -5.5006 -2.6429 C.ar 1 <0> -0.0514 26 C21 3.0827 -5.2797 -1.9389 C.ar 1 <0> -0.1241 27 C22 2.1862 -6.3808 -1.5632 C.2 1 <0> 0.5298 28 O4 2.4586 -7.5298 -1.8619 O.2 1 <0> -0.5154 29 N2 1.0567 -6.0996 -0.8819 N.am 1 <0> -0.5290 30 H1 0.4635 -6.8254 -0.6325 H 1 <0> 0.4395 31 N3 0.7204 -4.7946 -0.5205 N.2 1 <0> -0.2209 32 H2 0.6588 1.9954 1.3376 H 1 <0> 0.1054 33 H3 -0.3258 2.1364 -0.1385 H 1 <0> 0.0900 34 H4 -1.0438 1.4763 1.3505 H 1 <0> 0.0686 35 H5 0.9902 0.7737 -1.5810 H 1 <0> 0.1447 36 H6 1.6883 -1.4853 -2.2593 H 1 <0> 0.1448 37 H7 0.3325 -3.0163 1.5078 H 1 <0> 0.1538 38 H8 -2.4366 0.7823 2.7535 H 1 <0> 0.4269 39 H9 -1.8127 -1.7220 0.4520 H 1 <0> 0.1328 40 H10 -3.4754 -3.2668 -0.4999 H 1 <0> 0.1351 41 H11 -6.3257 -2.0032 2.4218 H 1 <0> 0.1392 42 H12 -4.6615 -0.4654 3.3825 H 1 <0> 0.1390 43 H13 -5.2217 -3.6992 -1.5685 H 1 <0> 0.0560 44 H14 -4.6667 -4.9860 -0.4710 H 1 <0> 0.0576 45 H15 -6.3404 -4.9935 -1.0769 H 1 <0> 0.1021 46 H16 3.2832 -1.8911 -1.6311 H 1 <0> 0.1456 47 H17 5.3589 -2.3139 -2.8716 H 1 <0> 0.1390 48 H18 5.9878 -4.6006 -3.5151 H 1 <0> 0.1398 49 H19 4.5490 -6.5026 -2.9294 H 1 <0> 0.1457 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 5 ar 10 4 36 1 11 5 6 ar 12 5 20 1 13 6 7 ar 14 6 37 1 15 7 8 1 16 8 9 2 17 8 10 2 18 8 11 1 19 11 12 1 20 11 38 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 39 1 25 14 15 ar 26 14 40 1 27 15 16 ar 28 15 18 1 29 16 17 ar 30 16 41 1 31 17 42 1 32 18 19 1 33 19 43 1 34 19 44 1 35 19 45 1 36 20 31 2 37 20 21 1 38 21 26 ar 39 21 22 ar 40 22 23 ar 41 22 46 1 42 23 24 ar 43 23 47 1 44 24 25 ar 45 24 48 1 46 25 26 ar 47 25 49 1 48 26 27 1 49 27 28 2 50 27 29 am 51 29 30 1 52 29 31 1 @MOLECULE ZINC01390957 32 34 0 0 0 SMALL USER_CHARGES 4-[(2,4-difluorophenyl)aminomethyl]-2H-phthalazin-1-one @ATOM 1 C1 2.4673 4.0948 0.0012 C.ar 1 <0> -0.0853 2 C2 3.6642 3.3902 -0.0131 C.ar 1 <0> -0.1072 3 C3 3.6694 2.0126 -0.0209 C.ar 1 <0> -0.0535 4 C4 2.4572 1.3238 -0.0139 C.ar 1 <0> -0.1229 5 C5 1.2412 2.0445 0.0012 C.ar 1 <0> -0.0600 6 C6 1.2672 3.4404 0.0078 C.ar 1 <0> -0.0966 7 C7 -0.0156 1.2955 0.0092 C.2 1 <0> 0.1305 8 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.2332 9 N2 1.1862 -0.7416 -0.0133 N.am 1 <0> -0.5318 10 H1 1.1375 -1.7404 -0.0186 H 1 <0> 0.4452 11 C8 2.3955 -0.1430 -0.0212 C.2 1 <0> 0.5302 12 O1 3.4166 -0.8071 -0.0345 O.2 1 <0> -0.5160 13 C9 -1.3308 2.0311 0.0194 C.3 1 <0> 0.1904 14 N3 -2.4312 1.0639 0.0194 N.pl3 1 <0> -0.7388 15 C10 -3.7573 1.5124 0.0281 C.ar 1 <0> 0.1815 16 C11 -4.0309 2.8731 0.0368 C.ar 1 <0> -0.1487 17 C12 -5.3403 3.3140 0.0449 C.ar 1 <0> -0.1088 18 C13 -6.3804 2.4000 0.0444 C.ar 1 <0> 0.0692 19 C14 -6.1115 1.0418 0.0357 C.ar 1 <0> -0.1402 20 C15 -4.8026 0.5955 0.0222 C.ar 1 <0> 0.0538 21 F1 -4.5399 -0.7296 0.0086 F 1 <0> -0.1331 22 F2 -7.6597 2.8342 0.0528 F 1 <0> -0.1363 23 H2 2.4850 5.1746 0.0067 H 1 <0> 0.1388 24 H3 4.6008 3.9281 -0.0185 H 1 <0> 0.1394 25 H4 4.6038 1.4712 -0.0320 H 1 <0> 0.1452 26 H5 0.3438 4.0004 0.0189 H 1 <0> 0.1423 27 H6 -1.3929 2.6520 0.9131 H 1 <0> 0.0969 28 H7 -1.4013 2.6617 -0.8668 H 1 <0> 0.0970 29 H8 -2.2409 0.1128 0.0133 H 1 <0> 0.4178 30 H9 -3.2205 3.5871 0.0368 H 1 <0> 0.1425 31 H10 -5.5529 4.3728 0.0513 H 1 <0> 0.1434 32 H11 -6.9243 0.3306 0.0353 H 1 <0> 0.1484 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 1 20 13 27 1 21 13 28 1 22 14 15 1 23 14 29 1 24 15 20 ar 25 15 16 ar 26 16 17 ar 27 16 30 1 28 17 18 ar 29 17 31 1 30 18 19 ar 31 18 22 1 32 19 20 ar 33 19 32 1 34 20 21 1 @MOLECULE ZINC01390969 43 46 0 0 0 SMALL USER_CHARGES 4-[(4-phenoxyphenyl)aminomethyl]-2H-phthalazin-1-one @ATOM 1 C1 -0.0063 1.0769 -0.0637 C.ar 1 <0> -0.1241 2 C2 0.3404 1.7465 1.0954 C.ar 1 <0> -0.1030 3 C3 0.3256 3.1274 1.1274 C.ar 1 <0> -0.1251 4 C4 -0.0482 3.8424 -0.0016 C.ar 1 <0> 0.0919 5 C5 -0.4007 3.1678 -1.1618 C.ar 1 <0> -0.1420 6 C6 -0.3787 1.7869 -1.1902 C.ar 1 <0> -0.1039 7 O1 -0.0685 5.2007 0.0288 O.3 1 <0> -0.2613 8 C7 -1.2741 5.8232 -0.0614 C.ar 1 <0> 0.0639 9 C8 -2.4425 5.0754 -0.0580 C.ar 1 <0> -0.1428 10 C9 -3.6674 5.7073 -0.1448 C.ar 1 <0> -0.1623 11 C10 -3.7289 7.0909 -0.2456 C.ar 1 <0> 0.1893 12 C11 -2.5586 7.8385 -0.2543 C.ar 1 <0> -0.1537 13 C12 -1.3347 7.2055 -0.1626 C.ar 1 <0> -0.0928 14 N1 -4.9694 7.7316 -0.3380 N.pl3 1 <0> -0.7458 15 C13 -6.2038 6.9426 -0.3289 C.3 1 <0> 0.1919 16 C14 -7.3904 7.8650 -0.4392 C.2 1 <0> 0.1333 17 C15 -8.7456 7.3143 -0.4575 C.ar 1 <0> -0.0603 18 C16 -8.9847 5.9419 -0.3638 C.ar 1 <0> -0.0962 19 C17 -10.2698 5.4764 -0.3781 C.ar 1 <0> -0.0858 20 C18 -11.3443 6.3506 -0.4798 C.ar 1 <0> -0.1076 21 C19 -11.1391 7.7100 -0.5687 C.ar 1 <0> -0.0541 22 C20 -9.8367 8.2077 -0.5556 C.ar 1 <0> -0.1234 23 C21 -9.5518 9.6450 -0.6467 C.2 1 <0> 0.5301 24 O2 -10.4589 10.4529 -0.7383 O.2 1 <0> -0.5175 25 N2 -8.2661 10.0542 -0.6275 N.am 1 <0> -0.5329 26 H1 -8.0655 11.0319 -0.6896 H 1 <0> 0.4445 27 N3 -7.2093 9.1494 -0.5233 N.2 1 <0> -0.2343 28 H2 0.0096 -0.0027 -0.0877 H 1 <0> 0.1275 29 H3 0.6266 1.1895 1.9752 H 1 <0> 0.1309 30 H4 0.6001 3.6500 2.0318 H 1 <0> 0.1319 31 H5 -0.6923 3.7219 -2.0418 H 1 <0> 0.1294 32 H6 -0.6530 1.2614 -2.0930 H 1 <0> 0.1290 33 H7 -2.3944 3.9990 0.0163 H 1 <0> 0.1282 34 H8 -4.5771 5.1253 -0.1377 H 1 <0> 0.1246 35 H9 -2.6056 8.9146 -0.3323 H 1 <0> 0.1303 36 H10 -0.4244 7.7868 -0.1693 H 1 <0> 0.1327 37 H11 -5.0121 8.6981 -0.4081 H 1 <0> 0.4121 38 H12 -6.2002 6.2526 -1.1727 H 1 <0> 0.0915 39 H13 -6.2674 6.3784 0.6016 H 1 <0> 0.0915 40 H14 -8.1582 5.2513 -0.2844 H 1 <0> 0.1419 41 H15 -10.4522 4.4141 -0.3098 H 1 <0> 0.1384 42 H16 -12.3514 5.9606 -0.4895 H 1 <0> 0.1391 43 H17 -11.9793 8.3840 -0.6476 H 1 <0> 0.1450 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 6 32 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 33 1 18 10 11 ar 19 10 34 1 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 35 1 24 13 36 1 25 14 15 1 26 14 37 1 27 15 16 1 28 15 38 1 29 15 39 1 30 16 27 2 31 16 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 40 1 36 19 20 ar 37 19 41 1 38 20 21 ar 39 20 42 1 40 21 22 ar 41 21 43 1 42 22 23 1 43 23 24 2 44 23 25 am 45 25 26 1 46 25 27 1 @MOLECULE ZINC01391264 37 40 0 0 0 SMALL USER_CHARGES 4-[[5-(2,4-dichlorophenyl)-2-furyl]methyl]-2H-phthalazin-1-one @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0862 2 C2 1.1864 1.7770 0.0003 C.ar 1 <0> -0.1101 3 C3 1.1954 3.1546 0.0076 C.ar 1 <0> -0.0540 4 C4 -0.0148 3.8468 0.0229 C.ar 1 <0> -0.1251 5 C5 -1.2328 3.1295 0.0306 C.ar 1 <0> -0.0583 6 C6 -1.2108 1.7336 0.0173 C.ar 1 <0> -0.0984 7 C7 -2.4874 3.8820 0.0461 C.2 1 <0> 0.1340 8 N1 -2.4660 5.1815 0.0525 N.2 1 <0> -0.2168 9 N2 -1.2798 5.9158 0.0451 N.am 1 <0> -0.5352 10 H1 -1.3257 6.9147 0.0505 H 1 <0> 0.4433 11 C8 -0.0722 5.3138 0.0308 C.2 1 <0> 0.5291 12 O1 0.9508 5.9750 0.0250 O.2 1 <0> -0.5204 13 C9 -3.8047 3.1501 0.0552 C.3 1 <0> 0.0232 14 C10 -4.9337 4.1482 0.0707 C.2 1 <0> 0.0079 15 C11 -5.5326 4.6736 -1.0157 C.2 1 <0> -0.1896 16 C12 -6.5295 5.5554 -0.5517 C.2 1 <0> -0.1726 17 C13 -6.4832 5.5189 0.8065 C.2 1 <0> 0.0195 18 O2 -5.5139 4.6574 1.1700 O.3 1 <0> -0.1507 19 C14 -7.3503 6.2865 1.7247 C.ar 1 <0> -0.0041 20 C15 -7.5077 7.6630 1.5534 C.ar 1 <0> -0.0687 21 C16 -8.3224 8.3732 2.4103 C.ar 1 <0> -0.1037 22 C17 -8.9748 7.7259 3.4464 C.ar 1 <0> -0.0170 23 C18 -8.8192 6.3621 3.6255 C.ar 1 <0> -0.1028 24 C19 -8.0110 5.6388 2.7711 C.ar 1 <0> -0.0080 25 Cl1 -7.8162 3.9286 2.9970 Cl 1 <0> -0.0400 26 Cl2 -9.9926 8.6287 4.5247 Cl 1 <0> -0.0495 27 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1374 28 H3 2.1214 1.2366 -0.0119 H 1 <0> 0.1380 29 H4 2.1314 3.6935 0.0019 H 1 <0> 0.1440 30 H5 -2.1358 1.1762 0.0183 H 1 <0> 0.1422 31 H6 -3.8813 2.5287 -0.8370 H 1 <0> 0.1283 32 H7 -3.8644 2.5203 0.9429 H 1 <0> 0.1152 33 H8 -5.2942 4.4593 -2.0471 H 1 <0> 0.1508 34 H9 -7.2006 6.1457 -1.1580 H 1 <0> 0.1516 35 H10 -6.9962 8.1700 0.7487 H 1 <0> 0.1492 36 H11 -8.4482 9.4373 2.2757 H 1 <0> 0.1479 37 H12 -9.3306 5.8630 4.4353 H 1 <0> 0.1499 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 1 20 13 31 1 21 13 32 1 22 14 18 1 23 14 15 2 24 15 16 1 25 15 33 1 26 16 17 2 27 16 34 1 28 17 18 1 29 17 19 1 30 19 24 ar 31 19 20 ar 32 20 21 ar 33 20 35 1 34 21 22 ar 35 21 36 1 36 22 23 ar 37 22 26 1 38 23 24 ar 39 23 37 1 40 24 25 1 @MOLECULE ZINC01395022 34 37 0 0 0 SMALL USER_CHARGES 4-indan-5-yl-2H-phthalazin-1-one @ATOM 1 C1 -4.2356 1.1457 2.1985 C.ar 1 <0> -0.0870 2 C2 -4.1494 -0.2401 2.1675 C.ar 1 <0> -0.1103 3 C3 -3.1523 -0.8663 1.4526 C.ar 1 <0> -0.0540 4 C4 -2.2219 -0.0984 0.7536 C.ar 1 <0> -0.1259 5 C5 -2.3094 1.3106 0.7844 C.ar 1 <0> -0.0553 6 C6 -3.3267 1.9229 1.5150 C.ar 1 <0> -0.1033 7 C7 -1.3177 2.0925 0.0320 C.2 1 <0> 0.1846 8 N1 -0.3752 1.4782 -0.6362 N.2 1 <0> -0.2269 9 N2 -0.2711 0.0877 -0.6796 N.am 1 <0> -0.5342 10 H1 0.4673 -0.3280 -1.2106 H 1 <0> 0.4443 11 C8 -1.1383 -0.7118 -0.0255 C.2 1 <0> 0.5294 12 O1 -1.0250 -1.9233 -0.0804 O.2 1 <0> -0.5202 13 C9 -1.3776 3.5731 0.0407 C.ar 1 <0> -0.0415 14 C10 -0.2045 4.3215 0.1330 C.ar 1 <0> -0.0768 15 C11 -0.2691 5.6983 0.1399 C.ar 1 <0> -0.1072 16 C12 -1.4934 6.3436 0.0561 C.ar 1 <0> -0.0778 17 C13 -2.6604 5.6062 -0.0356 C.ar 1 <0> -0.0973 18 C14 -2.6056 4.2246 -0.0491 C.ar 1 <0> -0.0847 19 C15 -3.8501 6.5392 -0.1143 C.3 1 <0> -0.0834 20 C16 -3.3258 7.9047 0.3780 C.3 1 <0> -0.1214 21 C17 -1.8211 7.8218 0.0451 C.3 1 <0> -0.0873 22 H2 -5.0240 1.6191 2.7647 H 1 <0> 0.1376 23 H3 -4.8713 -0.8329 2.7098 H 1 <0> 0.1385 24 H4 -3.0919 -1.9444 1.4334 H 1 <0> 0.1444 25 H5 -3.4019 2.9999 1.5446 H 1 <0> 0.1475 26 H6 0.7517 3.8238 0.1984 H 1 <0> 0.1325 27 H7 0.6394 6.2780 0.2114 H 1 <0> 0.1280 28 H8 -3.5167 3.6497 -0.1253 H 1 <0> 0.1306 29 H9 -4.6516 6.1856 0.5343 H 1 <0> 0.0778 30 H10 -4.2018 6.6177 -1.1430 H 1 <0> 0.0830 31 H11 -3.4796 8.0145 1.4515 H 1 <0> 0.0743 32 H12 -3.7990 8.7210 -0.1677 H 1 <0> 0.0791 33 H13 -1.2369 8.3443 0.8025 H 1 <0> 0.0786 34 H14 -1.6281 8.2446 -0.9408 H 1 <0> 0.0842 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 24 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 26 1 23 15 16 ar 24 15 27 1 25 16 21 1 26 16 17 ar 27 17 18 ar 28 17 19 1 29 18 28 1 30 19 20 1 31 19 29 1 32 19 30 1 33 20 21 1 34 20 31 1 35 20 32 1 36 21 33 1 37 21 34 1 @MOLECULE ZINC01514670 32 34 0 0 0 SMALL USER_CHARGES 4-[(6-methyl-2-pyridyl)methyl]-2H-phthalazin-1-one @ATOM 1 C1 -3.5508 2.9990 2.1268 C.3 1 <0> -0.1039 2 C2 -3.5170 1.9700 1.0264 C.ar 1 <0> 0.1361 3 C3 -4.5286 1.9433 0.0848 C.ar 1 <0> -0.1758 4 C4 -4.4877 0.9931 -0.9237 C.ar 1 <0> -0.0723 5 C5 -3.4234 0.1045 -0.9507 C.ar 1 <0> -0.1760 6 C6 -2.4512 0.1886 0.0276 C.ar 1 <0> 0.1414 7 N1 -2.5225 1.1059 0.9724 N.ar 1 <0> -0.4547 8 C7 -1.2927 -0.7751 0.0111 C.3 1 <0> -0.0112 9 C8 0.0021 -0.0041 0.0026 C.ar 1 <0> 0.0956 10 C9 1.2787 -0.7185 -0.0142 C.ar 1 <0> -0.0399 11 C10 1.3422 -2.1132 -0.0232 C.ar 1 <0> -0.0925 12 C11 2.5594 -2.7350 -0.0393 C.ar 1 <0> -0.0921 13 C12 3.7369 -1.9983 -0.0469 C.ar 1 <0> -0.1006 14 C13 3.7050 -0.6210 -0.0375 C.ar 1 <0> -0.1003 15 C14 2.4747 0.0349 -0.0214 C.ar 1 <0> -0.1625 16 C15 2.3733 1.4994 -0.0115 C.ar 1 <0> 0.3522 17 O1 3.3760 2.1910 -0.0164 O.3 1 <0> -0.3840 18 N2 1.1482 2.0649 0.0032 N.ar 1 <0> -0.3510 19 H1 4.1856 1.6041 -0.0274 H 1 <0> 0.4188 20 N3 -0.0155 1.2955 0.0102 N.ar 1 <0> -0.2129 21 H2 -3.0262 3.8971 1.8008 H 1 <0> 0.0794 22 H3 -4.5861 3.2475 2.3602 H 1 <0> 0.0726 23 H4 -3.0645 2.5966 3.0155 H 1 <0> 0.0750 24 H5 -5.3407 2.6535 0.1344 H 1 <0> 0.1325 25 H6 -5.2641 0.9487 -1.6732 H 1 <0> 0.1334 26 H7 -3.3573 -0.6463 -1.7242 H 1 <0> 0.1321 27 H8 -1.3507 -1.3977 -0.8817 H 1 <0> 0.1035 28 H9 -1.3333 -1.4073 0.8982 H 1 <0> 0.1058 29 H10 0.4342 -2.6979 -0.0172 H 1 <0> 0.1418 30 H11 2.6062 -3.8139 -0.0463 H 1 <0> 0.1369 31 H12 4.6875 -2.5106 -0.0596 H 1 <0> 0.1370 32 H13 4.6245 -0.0546 -0.0432 H 1 <0> 0.1355 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 26 1 13 6 7 ar 14 6 8 1 15 8 9 1 16 8 27 1 17 8 28 1 18 9 10 ar 19 9 20 ar 20 10 11 ar 21 10 15 ar 22 11 12 ar 23 11 29 1 24 12 13 ar 25 12 30 1 26 13 14 ar 27 13 31 1 28 14 15 ar 29 14 32 1 30 15 16 ar 31 16 18 ar 32 16 17 1 33 17 19 1 34 18 20 ar @MOLECULE ZINC02262861 48 51 0 0 0 SMALL USER_CHARGES 2-methyl-N-(o-tolyl)-5-(4-oxo-3H-phthalazin-1-yl)-benzenesulfonamide @ATOM 1 C1 -4.7115 -1.6987 -0.7970 C.3 1 <0> -0.1147 2 C2 -4.4396 -0.3293 -1.3645 C.ar 1 <0> -0.1058 3 C3 -5.2554 0.1834 -2.3542 C.ar 1 <0> -0.0902 4 C4 -5.0072 1.4400 -2.8747 C.ar 1 <0> -0.1321 5 C5 -3.9417 2.1876 -2.4071 C.ar 1 <0> -0.0857 6 C6 -3.1251 1.6831 -1.4144 C.ar 1 <0> -0.1718 7 C7 -3.3688 0.4188 -0.8926 C.ar 1 <0> 0.1664 8 N1 -2.5422 -0.0965 0.1085 N.pl3 1 <0> -1.0514 9 S1 -1.8372 0.9232 1.2065 S.o2 1 <0> 2.6903 10 O1 -1.0838 0.1074 2.0930 O.2 1 <0> -0.9398 11 O2 -2.8590 1.8001 1.6607 O.2 1 <0> -0.9376 12 C8 -0.6770 1.9151 0.3262 C.ar 1 <0> -0.6838 13 C9 -0.8586 3.2810 0.2474 C.ar 1 <0> -0.0023 14 C10 0.0570 4.0636 -0.4548 C.ar 1 <0> -0.0589 15 C11 1.1547 3.4611 -1.0688 C.ar 1 <0> -0.0165 16 C12 1.3286 2.0954 -0.9782 C.ar 1 <0> -0.1347 17 C13 0.4164 1.3238 -0.2804 C.ar 1 <0> 0.0392 18 C14 0.6117 -0.1675 -0.1861 C.3 1 <0> -0.1474 19 C15 -0.1353 5.5299 -0.5479 C.2 1 <0> 0.1799 20 C16 -0.6176 6.2853 0.6173 C.ar 1 <0> -0.0580 21 C17 -0.9056 5.6604 1.8298 C.ar 1 <0> -0.1070 22 C18 -1.3552 6.4126 2.8926 C.ar 1 <0> -0.0818 23 C19 -1.5234 7.7857 2.7695 C.ar 1 <0> -0.1073 24 C20 -1.2450 8.4239 1.5810 C.ar 1 <0> -0.0521 25 C21 -0.7893 7.6813 0.4925 C.ar 1 <0> -0.1246 26 C22 -0.4763 8.3086 -0.7983 C.2 1 <0> 0.5309 27 O3 -0.6094 9.5097 -0.9508 O.2 1 <0> -0.5165 28 N2 -0.0390 7.5336 -1.8118 N.am 1 <0> -0.5327 29 H1 0.1707 7.9581 -2.6926 H 1 <0> 0.4453 30 N3 0.1290 6.1563 -1.6659 N.2 1 <0> -0.2223 31 H2 -5.3843 -1.6114 0.0561 H 1 <0> 0.0758 32 H3 -5.1732 -2.3237 -1.5614 H 1 <0> 0.0731 33 H4 -3.7736 -2.1514 -0.4752 H 1 <0> 0.0622 34 H5 -6.0882 -0.3978 -2.7216 H 1 <0> 0.1297 35 H6 -5.6470 1.8388 -3.6480 H 1 <0> 0.1272 36 H7 -3.7509 3.1690 -2.8156 H 1 <0> 0.1280 37 H8 -2.2960 2.2692 -1.0466 H 1 <0> 0.1286 38 H9 -2.3810 -1.0516 0.1606 H 1 <0> 0.4267 39 H10 -1.7105 3.7420 0.7249 H 1 <0> 0.1563 40 H11 1.8670 4.0623 -1.6144 H 1 <0> 0.1430 41 H12 2.1783 1.6277 -1.4533 H 1 <0> 0.1440 42 H13 1.2271 -0.3991 0.6832 H 1 <0> 0.1043 43 H14 -0.3579 -0.6552 -0.0853 H 1 <0> 0.0628 44 H15 1.1071 -0.5268 -1.0881 H 1 <0> 0.0914 45 H16 -0.7778 4.5931 1.9349 H 1 <0> 0.1423 46 H17 -1.5792 5.9292 3.8320 H 1 <0> 0.1409 47 H18 -1.8765 8.3588 3.6140 H 1 <0> 0.1407 48 H19 -1.3783 9.4920 1.4931 H 1 <0> 0.1459 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 34 1 9 4 5 ar 10 4 35 1 11 5 6 ar 12 5 36 1 13 6 7 ar 14 6 37 1 15 7 8 1 16 8 9 1 17 8 38 1 18 9 10 2 19 9 11 2 20 9 12 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 39 1 25 14 15 ar 26 14 19 1 27 15 16 ar 28 15 40 1 29 16 17 ar 30 16 41 1 31 17 18 1 32 18 42 1 33 18 43 1 34 18 44 1 35 19 30 2 36 19 20 1 37 20 25 ar 38 20 21 ar 39 21 22 ar 40 21 45 1 41 22 23 ar 42 22 46 1 43 23 24 ar 44 23 47 1 45 24 25 ar 46 24 48 1 47 25 26 1 48 26 27 2 49 26 28 am 50 28 29 1 51 28 30 1 @MOLECULE ZINC02335905 54 57 0 0 0 SMALL USER_CHARGES N-cyclohexyl-N,2-dimethyl-5-(4-oxo-3H-phthalazin-1-yl)-benzenesulfonamide @ATOM 1 C1 -5.0459 8.2442 0.3517 C.3 1 <0> -0.1533 2 C2 -3.7399 7.4965 0.2729 C.ar 1 <0> 0.0371 3 C3 -3.7401 6.1146 0.2029 C.ar 1 <0> -0.1324 4 C4 -2.5476 5.4246 0.1306 C.ar 1 <0> -0.0235 5 C5 -1.3403 6.1227 0.1282 C.ar 1 <0> -0.0603 6 C6 -1.3462 7.5148 0.2043 C.ar 1 <0> -0.0096 7 C7 -2.5456 8.1943 0.2714 C.ar 1 <0> -0.6750 8 S1 -2.5554 9.9540 0.3615 S.o2 1 <0> 2.6882 9 O1 -2.7965 10.4268 -0.9566 O.2 1 <0> -0.9473 10 O2 -3.3888 10.2998 1.4592 O.2 1 <0> -0.9461 11 N1 -1.0216 10.4322 0.7627 N.pl3 1 <0> -0.9971 12 C8 -0.0246 10.6524 -0.2878 C.3 1 <0> 0.0800 13 C9 -0.6616 10.6351 2.1683 C.3 1 <0> 0.1452 14 C10 -0.2185 12.0846 2.3772 C.3 1 <0> -0.1244 15 C11 0.1573 12.2965 3.8451 C.3 1 <0> -0.1197 16 C12 1.3030 11.3540 4.2193 C.3 1 <0> -0.1221 17 C13 0.8599 9.9045 4.0104 C.3 1 <0> -0.1187 18 C14 0.4840 9.6926 2.5425 C.3 1 <0> -0.1330 19 C15 -0.0561 5.3874 0.0512 C.2 1 <0> 0.1791 20 C16 1.0432 5.9090 -0.7736 C.ar 1 <0> -0.0550 21 C17 0.9193 7.0931 -1.4990 C.ar 1 <0> -0.1101 22 C18 1.9808 7.5431 -2.2527 C.ar 1 <0> -0.0835 23 C19 3.1683 6.8250 -2.3060 C.ar 1 <0> -0.1077 24 C20 3.3129 5.6526 -1.5974 C.ar 1 <0> -0.0509 25 C21 2.2527 5.1819 -0.8238 C.ar 1 <0> -0.1237 26 C22 2.3505 3.9389 -0.0476 C.2 1 <0> 0.5299 27 O3 3.3745 3.2795 -0.0619 O.2 1 <0> -0.5164 28 N2 1.2883 3.5388 0.6809 N.am 1 <0> -0.5327 29 H1 1.3529 2.6927 1.2101 H 1 <0> 0.4455 30 N3 0.1019 4.2721 0.7170 N.2 1 <0> -0.2216 31 H2 -5.2763 8.4642 1.3941 H 1 <0> 0.1046 32 H3 -4.9651 9.1765 -0.2071 H 1 <0> 0.0687 33 H4 -5.8410 7.6327 -0.0749 H 1 <0> 0.0915 34 H5 -4.6757 5.5751 0.2052 H 1 <0> 0.1438 35 H6 -2.5491 4.3459 0.0763 H 1 <0> 0.1413 36 H7 -0.4142 8.0605 0.2074 H 1 <0> 0.1432 37 H8 -0.0036 11.7095 -0.5530 H 1 <0> 0.0692 38 H9 0.9578 10.3491 0.0742 H 1 <0> 0.0785 39 H10 -0.2861 10.0626 -1.1663 H 1 <0> 0.0737 40 H11 -1.5257 10.4249 2.7986 H 1 <0> 0.1054 41 H12 0.6455 12.2948 1.7468 H 1 <0> 0.0706 42 H13 -1.0347 12.7560 2.1105 H 1 <0> 0.0694 43 H14 -0.7067 12.0863 4.4754 H 1 <0> 0.0668 44 H15 0.4730 13.3291 3.9939 H 1 <0> 0.0681 45 H16 1.5708 11.5049 5.2651 H 1 <0> 0.0647 46 H17 2.1671 11.5642 3.5890 H 1 <0> 0.0630 47 H18 -0.0042 9.6943 4.6407 H 1 <0> 0.0663 48 H19 1.6761 9.2331 4.2770 H 1 <0> 0.0664 49 H20 0.1683 8.6600 2.3937 H 1 <0> 0.0647 50 H21 1.3481 9.9028 1.9122 H 1 <0> 0.0721 51 H22 -0.0017 7.6562 -1.4669 H 1 <0> 0.1406 52 H23 1.8872 8.4626 -2.8115 H 1 <0> 0.1405 53 H24 3.9883 7.1917 -2.9056 H 1 <0> 0.1405 54 H25 4.2411 5.1021 -1.6405 H 1 <0> 0.1457 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 34 1 9 4 5 ar 10 4 35 1 11 5 6 ar 12 5 19 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 9 2 17 8 10 2 18 8 11 1 19 11 12 1 20 11 13 1 21 12 37 1 22 12 38 1 23 12 39 1 24 13 18 1 25 13 14 1 26 13 40 1 27 14 15 1 28 14 41 1 29 14 42 1 30 15 16 1 31 15 43 1 32 15 44 1 33 16 17 1 34 16 45 1 35 16 46 1 36 17 18 1 37 17 47 1 38 17 48 1 39 18 49 1 40 18 50 1 41 19 30 2 42 19 20 1 43 20 25 ar 44 20 21 ar 45 21 22 ar 46 21 51 1 47 22 23 ar 48 22 52 1 49 23 24 ar 50 23 53 1 51 24 25 ar 52 24 54 1 53 25 26 1 54 26 27 2 55 26 28 am 56 28 29 1 57 28 30 1 @MOLECULE ZINC02455911 37 40 0 0 0 SMALL USER_CHARGES 4-hydroxy-N-(6-methoxybenzothiazol-2-yl)-phthalazine-1-carboxamide @ATOM 1 C1 0.9297 8.5451 0.0478 C.3 1 <0> 0.0239 2 O1 -0.1598 7.6204 0.0590 O.3 1 <0> -0.3080 3 C2 0.1535 6.2972 0.0477 C.ar 1 <0> 0.1512 4 C3 1.4839 5.8886 0.0259 C.ar 1 <0> -0.1889 5 C4 1.8239 4.5616 0.0138 C.ar 1 <0> -0.0174 6 C5 0.8271 3.5586 0.0233 C.ar 1 <0> 0.0615 7 C6 -0.5127 4.0078 0.0455 C.ar 1 <0> -0.1088 8 C7 -0.8489 5.3386 0.0575 C.ar 1 <0> -0.1004 9 S1 -1.4234 2.4822 0.0424 S.3 1 <0> 0.0303 10 C8 -0.0164 1.3804 0.0234 C.2 1 <0> 0.3545 11 N1 0.9943 2.2172 0.0133 N.2 1 <0> -0.4918 12 N2 0.0024 -0.0041 0.0154 N.am 1 <0> -0.6010 13 C9 1.1785 -0.6620 -0.0051 C.2 1 <0> 0.5965 14 O2 2.2229 -0.0398 -0.0165 O.2 1 <0> -0.4451 15 C10 1.1984 -2.1372 -0.0137 C.2 1 <0> 0.0695 16 C11 2.4626 -2.8708 -0.0360 C.ar 1 <0> -0.0300 17 C12 3.7067 -2.2373 -0.0496 C.ar 1 <0> -0.0987 18 C13 4.8426 -2.9941 -0.0639 C.ar 1 <0> -0.0725 19 C14 4.7779 -4.3851 -0.0651 C.ar 1 <0> -0.1113 20 C15 3.5785 -5.0342 -0.0411 C.ar 1 <0> -0.0414 21 C16 2.3945 -4.2880 -0.0315 C.ar 1 <0> -0.1181 22 C17 1.1144 -4.8822 -0.0173 C.2 1 <0> 0.4643 23 N3 0.0384 -4.1132 -0.0083 N.am 1 <0> -0.4091 24 N4 0.0704 -2.8334 -0.0015 N.2 1 <0> -0.1927 25 O3 0.9887 -6.2293 -0.0177 O.2 1 <0> -0.5663 26 H1 1.5520 8.3840 0.9281 H 1 <0> 0.0600 27 H2 1.5262 8.3929 -0.8517 H 1 <0> 0.0599 28 H3 0.5418 9.5637 0.0585 H 1 <0> 0.1053 29 H4 2.2653 6.6341 0.0180 H 1 <0> 0.1417 30 H5 2.8659 4.2781 -0.0027 H 1 <0> 0.1403 31 H6 -1.8866 5.6373 0.0741 H 1 <0> 0.1439 32 H7 -0.8310 -0.5004 0.0244 H 1 <0> 0.4377 33 H8 3.7696 -1.1591 -0.0492 H 1 <0> 0.1714 34 H9 5.8062 -2.5065 -0.0741 H 1 <0> 0.1409 35 H10 5.6926 -4.9594 -0.0766 H 1 <0> 0.1407 36 H11 3.5427 -6.1137 -0.0423 H 1 <0> 0.1500 37 H12 -0.8564 -4.5595 -0.0066 H 1 <0> 0.4580 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 11 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 31 1 17 9 10 1 18 10 11 2 19 10 12 1 20 12 13 am 21 12 32 1 22 13 14 2 23 13 15 1 24 15 16 1 25 15 24 2 26 16 17 ar 27 16 21 ar 28 17 18 ar 29 17 33 1 30 18 19 ar 31 18 34 1 32 19 20 ar 33 19 35 1 34 20 21 ar 35 20 36 1 36 21 22 1 37 22 23 am 38 22 25 2 39 23 37 1 40 23 24 1 @MOLECULE ZINC02621062 36 39 0 0 0 SMALL USER_CHARGES N-(2-methylbenzothiazol-6-yl)-4-oxo-3H-phthalazine-1-carboxamide @ATOM 1 C1 -2.5121 1.7903 0.8966 C.3 1 <0> -0.0704 2 C2 -1.0689 2.1819 0.7097 C.2 1 <0> 0.1371 3 N1 -0.1241 1.5206 0.1033 N.2 1 <0> -0.5081 4 C3 1.1392 1.9864 0.0051 C.ar 1 <0> 0.0681 5 C4 2.2606 1.3908 -0.6148 C.ar 1 <0> -0.0402 6 C5 3.4686 2.0139 -0.6149 C.ar 1 <0> -0.1246 7 C6 3.6489 3.2562 -0.0082 C.ar 1 <0> 0.1602 8 C7 2.5698 3.8721 0.6114 C.ar 1 <0> -0.0647 9 C8 1.3479 3.2456 0.6130 C.ar 1 <0> -0.1354 10 S1 -0.2652 3.6224 1.2513 S.3 1 <0> 0.0322 11 N2 4.9036 3.8755 -0.0235 N.am 1 <0> -0.6493 12 C9 4.9918 5.2170 -0.1185 C.2 1 <0> 0.5996 13 O1 3.9826 5.8951 -0.1053 O.2 1 <0> -0.4994 14 C10 6.3135 5.8630 -0.2383 C.2 1 <0> 0.0574 15 C11 6.4196 7.3268 -0.3487 C.ar 1 <0> -0.0358 16 C12 5.3106 8.1656 -0.3355 C.ar 1 <0> -0.0959 17 C13 5.4917 9.5287 -0.4378 C.ar 1 <0> -0.0838 18 C14 6.7656 10.0704 -0.5479 C.ar 1 <0> -0.1121 19 C15 7.8788 9.2571 -0.5579 C.ar 1 <0> -0.0524 20 C16 7.7172 7.8790 -0.4557 C.ar 1 <0> -0.1401 21 C17 8.8477 6.9402 -0.4583 C.2 1 <0> 0.5173 22 O2 9.9923 7.3439 -0.5525 O.2 1 <0> -0.4942 23 N3 8.5876 5.6207 -0.3544 N.am 1 <0> -0.4619 24 H1 9.3593 4.9847 -0.3565 H 1 <0> 0.4510 25 N4 7.4066 5.1393 -0.2533 N.2 1 <0> -0.1886 26 H2 -2.6190 1.2293 1.8250 H 1 <0> 0.0962 27 H3 -3.1292 2.6876 0.9411 H 1 <0> 0.0916 28 H4 -2.8318 1.1706 0.0588 H 1 <0> 0.0975 29 H5 2.1567 0.4285 -1.0940 H 1 <0> 0.1401 30 H6 4.3088 1.5353 -1.0960 H 1 <0> 0.1408 31 H7 2.6901 4.8343 1.0869 H 1 <0> 0.1522 32 H8 5.7098 3.3392 0.0342 H 1 <0> 0.4242 33 H9 4.3162 7.7529 -0.2498 H 1 <0> 0.1705 34 H10 4.6324 10.1829 -0.4325 H 1 <0> 0.1383 35 H11 6.8857 11.1408 -0.6270 H 1 <0> 0.1384 36 H12 8.8665 9.6855 -0.6439 H 1 <0> 0.1441 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 10 1 6 2 3 2 7 3 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 29 1 12 6 7 ar 13 6 30 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 8 31 1 18 9 10 1 19 11 12 am 20 11 32 1 21 12 13 2 22 12 14 1 23 14 25 2 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 33 1 29 17 18 ar 30 17 34 1 31 18 19 ar 32 18 35 1 33 19 20 ar 34 19 36 1 35 20 21 1 36 21 22 2 37 21 23 am 38 23 24 1 39 23 25 1 @MOLECULE ZINC02629123 38 41 0 0 0 SMALL USER_CHARGES N-indan-5-yl-4-oxo-3H-phthalazine-1-carboxamide @ATOM 1 C1 3.7172 7.8189 -0.4295 C.ar 1 <0> -0.0844 2 C2 4.9442 8.4601 -0.5382 C.ar 1 <0> -0.1126 3 C3 6.1185 7.7378 -0.5476 C.ar 1 <0> -0.0528 4 C4 6.0667 6.3511 -0.4461 C.ar 1 <0> -0.1404 5 C5 4.8171 5.6976 -0.3405 C.ar 1 <0> -0.0358 6 C6 3.6448 6.4456 -0.3284 C.ar 1 <0> -0.0956 7 C7 4.8274 4.2299 -0.2313 C.2 1 <0> 0.0580 8 N1 5.9745 3.5953 -0.2458 N.2 1 <0> -0.1906 9 N2 7.1136 4.1690 -0.3457 N.am 1 <0> -0.4627 10 H1 7.9333 3.5963 -0.3477 H 1 <0> 0.4505 11 C8 7.2682 5.5051 -0.4485 C.2 1 <0> 0.5170 12 O1 8.3773 5.9985 -0.5415 O.2 1 <0> -0.4956 13 C9 3.5611 3.4809 -0.1129 C.2 1 <0> 0.5975 14 O2 2.5012 4.0768 -0.1001 O.2 1 <0> -0.5011 15 N3 3.5795 2.1365 -0.0189 N.am 1 <0> -0.6524 16 C10 2.3793 1.4192 -0.0180 C.ar 1 <0> 0.1416 17 C11 2.2676 0.2486 0.7216 C.ar 1 <0> -0.1393 18 C12 1.0811 -0.4555 0.7182 C.ar 1 <0> -0.0875 19 C13 -0.0003 -0.0001 -0.0189 C.ar 1 <0> -0.1087 20 C14 0.1075 1.1652 -0.7555 C.ar 1 <0> -0.0773 21 C15 1.2956 1.8745 -0.7554 C.ar 1 <0> -0.1066 22 C16 -1.2003 1.4448 -1.4649 C.3 1 <0> -0.0836 23 C17 -2.2473 0.5723 -0.7407 C.3 1 <0> -0.1212 24 C18 -1.3881 -0.5824 -0.1835 C.3 1 <0> -0.0822 25 H2 2.8087 8.4028 -0.4244 H 1 <0> 0.1380 26 H3 4.9790 9.5367 -0.6167 H 1 <0> 0.1381 27 H4 7.0691 8.2433 -0.6325 H 1 <0> 0.1439 28 H5 2.6863 5.9552 -0.2445 H 1 <0> 0.1709 29 H6 4.4255 1.6666 0.0481 H 1 <0> 0.4202 30 H7 3.1078 -0.1097 1.2978 H 1 <0> 0.1292 31 H8 0.9934 -1.3635 1.2963 H 1 <0> 0.1260 32 H9 1.3798 2.7845 -1.3309 H 1 <0> 0.1340 33 H10 -1.4606 2.4996 -1.3765 H 1 <0> 0.0774 34 H11 -1.1300 1.1585 -2.5143 H 1 <0> 0.0815 35 H12 -2.7216 1.1277 0.0684 H 1 <0> 0.0732 36 H13 -2.9917 0.1973 -1.4431 H 1 <0> 0.0777 37 H14 -1.3683 -1.4134 -0.8886 H 1 <0> 0.0803 38 H15 -1.7767 -0.9121 0.7800 H 1 <0> 0.0752 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 14 2 20 13 15 am 21 15 16 1 22 15 29 1 23 16 21 ar 24 16 17 ar 25 17 18 ar 26 17 30 1 27 18 19 ar 28 18 31 1 29 19 24 1 30 19 20 ar 31 20 21 ar 32 20 22 1 33 21 32 1 34 22 23 1 35 22 33 1 36 22 34 1 37 23 24 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 @MOLECULE ZINC02631519 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0256 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3163 3 C2 0.6058 -0.6071 -1.0557 C.ar 1 <0> 0.1385 4 C3 1.1730 0.1607 -2.0624 C.ar 1 <0> -0.2110 5 C4 1.7865 -0.4547 -3.1363 C.ar 1 <0> -0.0565 6 C5 1.8352 -1.8346 -3.2086 C.ar 1 <0> -0.1530 7 C6 1.2702 -2.6021 -2.2068 C.ar 1 <0> -0.0573 8 C7 0.6609 -1.9915 -1.1277 C.ar 1 <0> -0.1540 9 C8 2.5046 -2.5033 -4.3815 C.3 1 <0> 0.1653 10 N1 3.9227 -2.7134 -4.0797 N.am 1 <0> -0.7062 11 C9 4.7256 -3.3002 -4.9894 C.2 1 <0> 0.5951 12 O2 4.2729 -3.6552 -6.0605 O.2 1 <0> -0.5211 13 C10 6.1547 -3.5119 -4.6853 C.2 1 <0> 0.0618 14 C11 7.0405 -4.1463 -5.6747 C.ar 1 <0> -0.0365 15 C12 6.5946 -4.5726 -6.9211 C.ar 1 <0> -0.0945 16 C13 7.4859 -5.1593 -7.7944 C.ar 1 <0> -0.0858 17 C14 8.8188 -5.3284 -7.4431 C.ar 1 <0> -0.1133 18 C15 9.2814 -4.9133 -6.2124 C.ar 1 <0> -0.0538 19 C16 8.3979 -4.3182 -5.3173 C.ar 1 <0> -0.1408 20 C17 8.8061 -3.8473 -3.9866 C.2 1 <0> 0.5160 21 O3 9.9586 -3.9622 -3.6116 O.2 1 <0> -0.4977 22 N2 7.8741 -3.2843 -3.1903 N.am 1 <0> -0.4614 23 H1 8.1469 -2.9743 -2.3126 H 1 <0> 0.4427 24 N3 6.6509 -3.1322 -3.5329 N.2 1 <0> -0.1950 25 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0571 26 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0574 27 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1024 28 H5 1.1347 1.2385 -2.0068 H 1 <0> 0.1308 29 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1282 30 H7 1.3092 -3.6798 -2.2657 H 1 <0> 0.1329 31 H8 0.2237 -2.5913 -0.3432 H 1 <0> 0.1339 32 H9 2.0276 -3.4646 -4.5726 H 1 <0> 0.0829 33 H10 2.4108 -1.8695 -5.2632 H 1 <0> 0.0820 34 H11 4.2839 -2.4302 -3.2252 H 1 <0> 0.4113 35 H12 5.5596 -4.4457 -7.2022 H 1 <0> 0.1719 36 H13 7.1432 -5.4916 -8.7632 H 1 <0> 0.1376 37 H14 9.5006 -5.7906 -8.1416 H 1 <0> 0.1374 38 H15 10.3191 -5.0487 -5.9458 H 1 <0> 0.1431 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 30 1 16 8 31 1 17 9 10 1 18 9 32 1 19 9 33 1 20 10 11 am 21 10 34 1 22 11 12 2 23 11 13 1 24 13 24 2 25 13 14 1 26 14 19 ar 27 14 15 ar 28 15 16 ar 29 15 35 1 30 16 17 ar 31 16 36 1 32 17 18 ar 33 17 37 1 34 18 19 ar 35 18 38 1 36 19 20 1 37 20 21 2 38 20 22 am 39 22 23 1 40 22 24 1 @MOLECULE ZINC02631519 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0270 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3189 3 C2 0.6258 -0.6184 1.0415 C.ar 1 <0> 0.1293 4 C3 1.2022 0.1384 2.0513 C.ar 1 <0> -0.2100 5 C4 1.8353 -0.4884 3.1070 C.ar 1 <0> -0.0584 6 C5 1.8951 -1.8688 3.1577 C.ar 1 <0> -0.1391 7 C6 1.3218 -2.6253 2.1523 C.ar 1 <0> -0.0589 8 C7 0.6822 -2.0034 1.0976 C.ar 1 <0> -0.1533 9 C8 2.5867 -2.5500 4.3104 C.3 1 <0> 0.1675 10 N1 1.6200 -2.7967 5.3831 N.am 1 <0> -0.7207 11 C9 2.0158 -3.4003 6.5213 C.2 1 <0> 0.6057 12 O2 3.1752 -3.7401 6.6578 O.2 1 <0> -0.5602 13 C10 1.0417 -3.6488 7.6022 C.ar 1 <0> -0.1318 14 C11 1.4508 -4.2964 8.8470 C.ar 1 <0> 0.0037 15 C12 2.7612 -4.7127 9.0902 C.ar 1 <0> -0.1277 16 C13 3.0634 -5.3101 10.2796 C.ar 1 <0> -0.1041 17 C14 2.0859 -5.5095 11.2512 C.ar 1 <0> -0.1596 18 C15 0.7969 -5.1144 11.0445 C.ar 1 <0> -0.0511 19 C16 0.4534 -4.4986 9.8356 C.ar 1 <0> -0.1589 20 C17 -0.8562 -4.0604 9.5439 C.ar 1 <0> 0.4143 21 O3 -1.8476 -4.2267 10.4492 O.3 1 <0> -0.6519 22 N2 -1.1073 -3.4857 8.3795 N.ar 1 <0> -0.3972 23 N3 -0.2264 -3.2858 7.4724 N.ar 1 <0> -0.1451 24 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0548 25 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0986 26 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0567 27 H4 1.1564 1.2167 2.0118 H 1 <0> 0.1281 28 H5 2.2842 0.1003 3.8934 H 1 <0> 0.1277 29 H6 1.3701 -3.7035 2.1940 H 1 <0> 0.1325 30 H7 0.2307 -2.5948 0.3148 H 1 <0> 0.1311 31 H8 3.0056 -3.4983 3.9736 H 1 <0> 0.0729 32 H9 3.3874 -1.9109 4.6827 H 1 <0> 0.0720 33 H10 0.6950 -2.5256 5.2742 H 1 <0> 0.4106 34 H11 3.5280 -4.5638 8.3443 H 1 <0> 0.1558 35 H12 4.0761 -5.6334 10.4700 H 1 <0> 0.1155 36 H13 2.3527 -5.9852 12.1833 H 1 <0> 0.1147 37 H14 0.0485 -5.2754 11.8063 H 1 <0> 0.1284 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 29 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 11 am 21 10 33 1 22 11 12 2 23 11 13 1 24 13 23 ar 25 13 14 ar 26 14 19 ar 27 14 15 ar 28 15 16 ar 29 15 34 1 30 16 17 ar 31 16 35 1 32 17 18 ar 33 17 36 1 34 18 19 ar 35 18 37 1 36 19 20 ar 37 20 21 1 38 20 22 ar 39 22 23 ar @MOLECULE ZINC02634574 34 36 0 0 0 SMALL USER_CHARGES N-[(2-chlorophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide @ATOM 1 C1 2.3773 1.4115 -0.0135 C.ar 1 <0> -0.1160 2 C2 2.3967 0.0290 -0.0207 C.ar 1 <0> -0.0966 3 C3 1.2100 -0.6790 -0.0131 C.ar 1 <0> -0.1120 4 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0205 5 C5 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.1060 6 C6 1.1711 2.0862 0.0021 C.ar 1 <0> -0.0860 7 C7 -1.3318 2.1149 0.0198 C.3 1 <0> 0.1585 8 N1 -1.8686 2.1367 1.3828 N.am 1 <0> -0.7035 9 C8 -3.0447 2.7450 1.6342 C.2 1 <0> 0.5978 10 O1 -3.6601 3.2758 0.7299 O.2 1 <0> -0.5199 11 C9 -3.5857 2.7669 3.0077 C.2 1 <0> 0.0602 12 C10 -4.8662 3.4341 3.2931 C.ar 1 <0> -0.0357 13 C11 -5.6265 4.0574 2.3095 C.ar 1 <0> -0.0949 14 C12 -6.8196 4.6562 2.6545 C.ar 1 <0> -0.0858 15 C13 -7.2701 4.6391 3.9680 C.ar 1 <0> -0.1137 16 C14 -6.5341 4.0227 4.9575 C.ar 1 <0> -0.0539 17 C15 -5.3276 3.4124 4.6297 C.ar 1 <0> -0.1411 18 C16 -4.4809 2.7340 5.6208 C.2 1 <0> 0.5167 19 O2 -4.8124 2.6805 6.7909 O.2 1 <0> -0.4984 20 N2 -3.3276 2.1722 5.2038 N.am 1 <0> -0.4644 21 H1 -2.7537 1.7116 5.8809 H 1 <0> 0.4494 22 N3 -2.9286 2.1971 3.9885 N.2 1 <0> -0.1931 23 Cl1 -1.4892 -0.8928 0.0109 Cl 1 <0> -0.0587 24 H2 3.3050 1.9644 -0.0201 H 1 <0> 0.1330 25 H3 3.3395 -0.4977 -0.0325 H 1 <0> 0.1349 26 H4 1.2252 -1.7589 -0.0194 H 1 <0> 0.1365 27 H5 1.1566 3.1661 0.0077 H 1 <0> 0.1360 28 H6 -1.1790 3.1370 -0.3268 H 1 <0> 0.0877 29 H7 -2.0364 1.6089 -0.6402 H 1 <0> 0.0889 30 H8 -1.3776 1.7132 2.1042 H 1 <0> 0.4112 31 H9 -5.2835 4.0758 1.2856 H 1 <0> 0.1717 32 H10 -7.4108 5.1447 1.8941 H 1 <0> 0.1374 33 H11 -8.2074 5.1143 4.2173 H 1 <0> 0.1373 34 H12 -6.8908 4.0134 5.9769 H 1 <0> 0.1430 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 1 14 7 28 1 15 7 29 1 16 8 9 am 17 8 30 1 18 9 10 2 19 9 11 1 20 11 22 2 21 11 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 31 1 26 14 15 ar 27 14 32 1 28 15 16 ar 29 15 33 1 30 16 17 ar 31 16 34 1 32 17 18 1 33 18 19 2 34 18 20 am 35 20 21 1 36 20 22 1 @MOLECULE ZINC02637302 43 45 0 0 0 SMALL USER_CHARGES methyl 2-[(4-oxo-3H-phthalazin-1-yl)carbonylamino]-3-phenyl-propanoate @ATOM 1 C1 1.3046 -0.6456 -0.0139 C.3 1 <0> 0.0352 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3554 3 C2 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4481 4 O2 1.0219 1.9564 0.0028 O.2 1 <0> -0.4917 5 C3 -1.3313 2.0738 0.0196 C.3 1 <0> 0.1641 6 H1 -1.8950 1.7979 0.9108 H 1 <0> 0.1355 7 C4 -2.1344 1.7001 -1.2279 C.3 1 <0> -0.0830 8 C5 -3.4977 2.3385 -1.1576 C.ar 1 <0> -0.0898 9 C6 -4.5485 1.6614 -0.5674 C.ar 1 <0> -0.1096 10 C7 -5.7978 2.2491 -0.4986 C.ar 1 <0> -0.1166 11 C8 -5.9989 3.5096 -1.0293 C.ar 1 <0> -0.1174 12 C9 -4.9493 4.1845 -1.6242 C.ar 1 <0> -0.1172 13 C10 -3.6988 3.5990 -1.6883 C.ar 1 <0> -0.1098 14 N1 -1.0832 3.5176 0.0263 N.am 1 <0> -0.6900 15 H2 -1.0772 4.0125 -0.8079 H 1 <0> 0.4155 16 C11 -0.8633 4.1582 1.1915 C.2 1 <0> 0.6081 17 O3 -0.8708 3.5378 2.2371 O.2 1 <0> -0.5157 18 C12 -0.6132 5.6132 1.1983 C.2 1 <0> 0.0625 19 C13 -0.3721 6.3215 2.4657 C.ar 1 <0> -0.0349 20 C14 -0.3658 5.6783 3.6987 C.ar 1 <0> -0.0951 21 C15 -0.1316 6.4111 4.8429 C.ar 1 <0> -0.0852 22 C16 0.0976 7.7792 4.7768 C.ar 1 <0> -0.1133 23 C17 0.0962 8.4361 3.5647 C.ar 1 <0> -0.0534 24 C18 -0.1391 7.7147 2.3985 C.ar 1 <0> -0.1406 25 C19 -0.1582 8.3346 1.0664 C.2 1 <0> 0.5172 26 O4 0.0348 9.5291 0.9324 O.2 1 <0> -0.4974 27 N2 -0.3941 7.5492 -0.0046 N.am 1 <0> -0.4632 28 H3 -0.4105 7.9751 -0.9092 H 1 <0> 0.4497 29 N3 -0.5980 6.2887 0.0749 N.2 1 <0> -0.1905 30 H4 1.8660 -0.3499 0.8724 H 1 <0> 0.0645 31 H5 1.1764 -1.7280 -0.0185 H 1 <0> 0.1050 32 H6 1.8490 -0.3404 -0.9075 H 1 <0> 0.0641 33 H7 -1.6122 2.0554 -2.1162 H 1 <0> 0.0885 34 H8 -2.2428 0.6167 -1.2791 H 1 <0> 0.1090 35 H9 -4.3924 0.6748 -0.1568 H 1 <0> 0.1260 36 H10 -6.6178 1.7216 -0.0342 H 1 <0> 0.1238 37 H11 -6.9760 3.9669 -0.9796 H 1 <0> 0.1218 38 H12 -5.1065 5.1692 -2.0391 H 1 <0> 0.1221 39 H13 -2.8789 4.1262 -2.1533 H 1 <0> 0.1204 40 H14 -0.5431 4.6147 3.7594 H 1 <0> 0.1704 41 H15 -0.1260 5.9151 5.8023 H 1 <0> 0.1374 42 H16 0.2793 8.3347 5.6850 H 1 <0> 0.1377 43 H17 0.2751 9.5003 3.5209 H 1 <0> 0.1435 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 7 1 10 5 14 1 11 7 8 1 12 7 33 1 13 7 34 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 35 1 18 10 11 ar 19 10 36 1 20 11 12 ar 21 11 37 1 22 12 13 ar 23 12 38 1 24 13 39 1 25 14 15 1 26 14 16 am 27 16 17 2 28 16 18 1 29 18 29 2 30 18 19 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 40 1 35 21 22 ar 36 21 41 1 37 22 23 ar 38 22 42 1 39 23 24 ar 40 23 43 1 41 24 25 1 42 25 26 2 43 25 27 am 44 27 28 1 45 27 29 1 @MOLECULE ZINC02653792 43 45 0 0 0 SMALL USER_CHARGES 4-oxo-N-(4-tert-butylphenyl)-3H-phthalazine-1-carboxamide @ATOM 1 C1 -10.6983 1.4583 -0.7635 C.3 1 <0> -0.1395 2 C2 -9.8417 1.1636 0.4696 C.3 1 <0> -0.0296 3 C3 -9.5674 -0.3393 0.5527 C.3 1 <0> -0.1457 4 C4 -10.5857 1.6166 1.7274 C.3 1 <0> -0.1398 5 C5 -8.5355 1.9075 0.3633 C.ar 1 <0> -0.0789 6 C6 -8.5327 3.2876 0.2755 C.ar 1 <0> -0.0975 7 C7 -7.3373 3.9724 0.1784 C.ar 1 <0> -0.1147 8 C8 -6.1370 3.2735 0.1691 C.ar 1 <0> 0.1326 9 C9 -6.1436 1.8870 0.2521 C.ar 1 <0> -0.1362 10 C10 -7.3423 1.2086 0.3543 C.ar 1 <0> -0.1032 11 N1 -4.9250 3.9638 0.0704 N.am 1 <0> -0.6528 12 C11 -4.7851 5.1675 0.6603 C.2 1 <0> 0.5980 13 O1 -5.7369 5.6912 1.2064 O.2 1 <0> -0.5027 14 C12 -3.4764 5.8499 0.6435 C.2 1 <0> 0.0583 15 C13 -3.3137 7.1643 1.2855 C.ar 1 <0> -0.0358 16 C14 -4.3550 7.8206 1.9327 C.ar 1 <0> -0.0954 17 C15 -4.1255 9.0536 2.5057 C.ar 1 <0> -0.0845 18 C16 -2.8675 9.6394 2.4522 C.ar 1 <0> -0.1127 19 C17 -1.8201 9.0032 1.8204 C.ar 1 <0> -0.0529 20 C18 -2.0326 7.7608 1.2315 C.ar 1 <0> -0.1405 21 C19 -0.9736 7.0143 0.5382 C.2 1 <0> 0.5170 22 O2 0.1536 7.4662 0.4531 O.2 1 <0> -0.4957 23 N2 -1.2794 5.8164 -0.0013 N.am 1 <0> -0.4629 24 H1 -0.5563 5.3110 -0.4721 H 1 <0> 0.4504 25 N3 -2.4450 5.2922 0.0570 N.2 1 <0> -0.1910 26 H2 -10.1682 1.1356 -1.6596 H 1 <0> 0.0565 27 H3 -11.6431 0.9202 -0.6866 H 1 <0> 0.0589 28 H4 -10.8937 2.5290 -0.8227 H 1 <0> 0.0573 29 H5 -8.9572 -0.5492 1.4312 H 1 <0> 0.0589 30 H6 -10.5122 -0.8774 0.6296 H 1 <0> 0.0589 31 H7 -9.0374 -0.6620 -0.3434 H 1 <0> 0.0589 32 H8 -10.7812 2.6873 1.6682 H 1 <0> 0.0575 33 H9 -11.5305 1.0785 1.8043 H 1 <0> 0.0588 34 H10 -9.9755 1.4067 2.6059 H 1 <0> 0.0566 35 H11 -9.4663 3.8304 0.2824 H 1 <0> 0.1253 36 H12 -7.3358 5.0503 0.1102 H 1 <0> 0.1400 37 H13 -5.2123 1.3403 0.2406 H 1 <0> 0.1262 38 H14 -7.3479 0.1308 0.4230 H 1 <0> 0.1314 39 H15 -4.1849 3.5763 -0.4226 H 1 <0> 0.4194 40 H16 -5.3353 7.3703 1.9829 H 1 <0> 0.1711 41 H17 -4.9326 9.5680 3.0060 H 1 <0> 0.1380 42 H18 -2.7077 10.6040 2.9109 H 1 <0> 0.1381 43 H19 -0.8443 9.4646 1.7834 H 1 <0> 0.1438 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 35 1 18 7 8 ar 19 7 36 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 37 1 24 10 38 1 25 11 12 am 26 11 39 1 27 12 13 2 28 12 14 1 29 14 25 2 30 14 15 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 40 1 35 17 18 ar 36 17 41 1 37 18 19 ar 38 18 42 1 39 19 20 ar 40 19 43 1 41 20 21 1 42 21 22 2 43 21 23 am 44 23 24 1 45 23 25 1 @MOLECULE ZINC02659383 35 39 0 0 0 SMALL USER_CHARGES 4-BLAHyl-2H-phthalazin-1-one @ATOM 1 C1 0.5287 -1.4765 -5.5781 C.ar 1 <0> -0.0804 2 C2 0.5799 -2.7542 -6.1198 C.ar 1 <0> -0.1024 3 C3 1.4090 -3.7130 -5.5807 C.ar 1 <0> -0.0501 4 C4 2.2035 -3.3946 -4.4801 C.ar 1 <0> -0.1202 5 C5 2.1516 -2.0957 -3.9292 C.ar 1 <0> -0.0533 6 C6 1.3054 -1.1413 -4.4908 C.ar 1 <0> -0.0868 7 C7 3.0021 -1.7901 -2.7684 C.2 1 <0> 0.2144 8 N1 3.7875 -2.7156 -2.2747 N.2 1 <0> -0.1928 9 N2 3.8489 -4.0058 -2.8020 N.am 1 <0> -0.5260 10 H1 4.4610 -4.6745 -2.3799 H 1 <0> 0.4504 11 C8 3.1061 -4.3767 -3.8648 C.2 1 <0> 0.5329 12 O1 3.1828 -5.5086 -4.3080 O.2 1 <0> -0.5057 13 C9 2.9754 -0.4429 -2.1653 C.2 1 <0> 0.2436 14 N3 3.8063 0.5485 -2.4188 N.2 1 <0> -0.2348 15 N4 3.4846 1.5776 -1.7149 N.2 1 <0> -0.2534 16 C10 2.4425 1.3065 -0.9833 C.2 1 <0> 0.1885 17 N5 2.0845 0.0167 -1.2361 N.pl3 1 <0> -0.4071 18 C11 1.0212 -0.6761 -0.6493 C.ar 1 <0> 0.1189 19 C12 1.0109 -2.0637 -0.6583 C.ar 1 <0> -0.1108 20 C13 -0.0305 -2.7533 -0.0676 C.ar 1 <0> -0.0875 21 C14 -1.0682 -2.0655 0.5353 C.ar 1 <0> -0.0956 22 C15 -1.0705 -0.6840 0.5464 C.ar 1 <0> -0.0654 23 C16 -0.0298 0.0172 -0.0468 C.ar 1 <0> -0.1014 24 S1 -0.0409 1.7805 -0.0369 S.3 1 <0> -0.0602 25 C17 1.7231 2.2206 -0.0222 C.3 1 <0> -0.0266 26 H2 -0.1276 -0.7376 -6.0137 H 1 <0> 0.1407 27 H3 -0.0367 -2.9986 -6.9722 H 1 <0> 0.1430 28 H4 1.4431 -4.7046 -6.0073 H 1 <0> 0.1493 29 H5 1.2587 -0.1453 -4.0760 H 1 <0> 0.1309 30 H6 1.8183 -2.6057 -1.1283 H 1 <0> 0.1313 31 H7 -0.0341 -3.8332 -0.0763 H 1 <0> 0.1407 32 H8 -1.8783 -2.6095 0.9981 H 1 <0> 0.1438 33 H9 -1.8825 -0.1494 1.0167 H 1 <0> 0.1478 34 H10 1.8466 3.2567 -0.3373 H 1 <0> 0.1573 35 H11 2.1267 2.0900 0.9819 H 1 <0> 0.1269 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 1 17 9 11 am 18 11 12 2 19 13 17 1 20 13 14 2 21 14 15 1 22 15 16 2 23 16 25 1 24 16 17 1 25 17 18 1 26 18 23 ar 27 18 19 ar 28 19 20 ar 29 19 30 1 30 20 21 ar 31 20 31 1 32 21 22 ar 33 21 32 1 34 22 23 ar 35 22 33 1 36 23 24 1 37 24 25 1 38 25 34 1 39 25 35 1 @MOLECULE ZINC54108548 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0864 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0042 3 C3 0.0080 -0.7790 -1.1020 C.2 1 <0> -0.1229 4 C4 0.0295 -2.1514 -0.6272 C.2 1 <0> -0.2618 5 C5 0.0328 -2.0953 0.7617 C.2 1 <0> 0.0912 6 N1 0.0235 -0.8039 1.1156 N.pl3 1 <0> -0.3804 7 C6 0.0312 -0.3363 2.4366 C.ar 1 <0> 0.1082 8 C7 1.1470 -0.5698 3.2485 C.ar 1 <0> -0.0958 9 C8 1.1827 -0.1278 4.5332 C.ar 1 <0> -0.0720 10 C9 0.0874 0.5761 5.0651 C.ar 1 <0> 0.1324 11 C10 -1.0456 0.8158 4.2477 C.ar 1 <0> -0.0966 12 C11 -1.0568 0.3538 2.9225 C.ar 1 <0> -0.0770 13 C12 -2.1388 1.5209 4.7857 C.ar 1 <0> -0.0523 14 C13 -2.0573 1.9456 6.0815 C.ar 1 <0> -0.1693 15 C14 -0.9140 1.6765 6.8302 C.ar 1 <0> 0.1416 16 N2 0.1025 1.0199 6.3259 N.ar 1 <0> -0.4726 17 C15 0.0476 -3.3283 1.6282 C.3 1 <0> -0.0565 18 C16 -0.4454 -4.5257 0.8104 C.3 1 <0> -0.1068 19 C17 0.3418 -4.6503 -0.4979 C.3 1 <0> -0.1640 20 C18 0.0485 -3.4257 -1.3529 C.2 1 <0> 0.4268 21 O1 -0.1549 -3.4983 -2.5470 O.2 1 <0> -0.4637 22 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0732 23 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0847 24 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0637 25 H4 -0.0016 -0.4466 -2.1296 H 1 <0> 0.1520 26 H5 1.9923 -1.1098 2.8482 H 1 <0> 0.1382 27 H6 2.0519 -0.3173 5.1456 H 1 <0> 0.1476 28 H7 -1.9133 0.5350 2.2901 H 1 <0> 0.1394 29 H8 -3.0174 1.7209 4.1904 H 1 <0> 0.1429 30 H9 -2.8782 2.4895 6.5248 H 1 <0> 0.1438 31 H10 -0.8632 2.0185 7.8534 H 1 <0> 0.1650 32 H11 1.0637 -3.5176 1.9745 H 1 <0> 0.0898 33 H12 -0.6081 -3.1784 2.4859 H 1 <0> 0.0820 34 H13 -0.3168 -5.4368 1.3948 H 1 <0> 0.0857 35 H14 -1.5029 -4.3932 0.5818 H 1 <0> 0.0718 36 H15 1.4088 -4.6998 -0.2811 H 1 <0> 0.1001 37 H16 0.0323 -5.5509 -1.0283 H 1 <0> 0.0939 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 20 1 10 4 5 2 11 5 6 1 12 5 17 1 13 6 7 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 26 1 18 9 10 ar 19 9 27 1 20 10 16 ar 21 10 11 ar 22 11 12 ar 23 11 13 ar 24 12 28 1 25 13 14 ar 26 13 29 1 27 14 15 ar 28 14 30 1 29 15 16 ar 30 15 31 1 31 17 18 1 32 17 32 1 33 17 33 1 34 18 19 1 35 18 34 1 36 18 35 1 37 19 20 1 38 19 36 1 39 19 37 1 40 20 21 2 @MOLECULE ZINC00107963 33 35 0 0 0 SMALL USER_CHARGES 3-[(4-fluorophenyl)methyl]-1-methyl-quinoxalin-2-one @ATOM 1 C1 -3.7090 3.0811 0.0531 C.3 1 <0> 0.0599 2 N1 -2.4404 3.8137 0.0454 N.am 1 <0> -0.5143 3 C2 -1.2386 3.1346 0.0307 C.ar 1 <0> 0.1457 4 C3 -1.2177 1.7429 0.0173 C.ar 1 <0> -0.1600 5 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0580 6 C5 1.1839 1.7813 0.0003 C.ar 1 <0> -0.1438 7 C6 1.1875 3.1453 0.0072 C.ar 1 <0> -0.0331 8 C7 -0.0265 3.8496 0.0225 C.ar 1 <0> 0.0254 9 N2 -0.0259 5.1964 0.0297 N.2 1 <0> -0.3891 10 C8 -1.1410 5.8687 0.0440 C.2 1 <0> 0.1134 11 C9 -2.4281 5.1647 0.0525 C.2 1 <0> 0.4971 12 O1 -3.4726 5.7905 0.0663 O.2 1 <0> -0.5102 13 C10 -1.1093 7.3753 0.0523 C.3 1 <0> -0.0163 14 C11 0.3217 7.8477 0.0416 C.ar 1 <0> -0.0758 15 C12 0.9870 8.0629 1.2342 C.ar 1 <0> -0.0751 16 C13 2.3008 8.4914 1.2256 C.ar 1 <0> -0.1513 17 C14 2.9475 8.7154 0.0219 C.ar 1 <0> 0.0965 18 C15 2.2785 8.5047 -1.1718 C.ar 1 <0> -0.1514 19 C16 0.9664 8.0710 -1.1608 C.ar 1 <0> -0.0750 20 F1 4.2304 9.1389 0.0124 F 1 <0> -0.1414 21 H1 -4.5375 3.7894 0.0645 H 1 <0> 0.1040 22 H2 -3.7749 2.4593 -0.8397 H 1 <0> 0.0803 23 H3 -3.7585 2.4497 0.9402 H 1 <0> 0.0803 24 H4 -2.1440 1.1875 0.0188 H 1 <0> 0.1368 25 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1370 26 H6 2.1209 1.2444 -0.0115 H 1 <0> 0.1368 27 H7 2.1241 3.6831 0.0011 H 1 <0> 0.1427 28 H8 -1.6237 7.7544 -0.8308 H 1 <0> 0.1061 29 H9 -1.6070 7.7443 0.9491 H 1 <0> 0.1061 30 H10 0.4811 7.8920 2.1729 H 1 <0> 0.1292 31 H11 2.8216 8.6555 2.1574 H 1 <0> 0.1341 32 H12 2.7820 8.6787 -2.1113 H 1 <0> 0.1341 33 H13 0.4445 7.9062 -2.0919 H 1 <0> 0.1292 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 11 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 ar 16 7 27 1 17 8 9 1 18 9 10 2 19 10 11 1 20 10 13 1 21 11 12 2 22 13 14 1 23 13 28 1 24 13 29 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 20 1 33 18 19 ar 34 18 32 1 35 19 33 1 @MOLECULE ZINC00107974 33 35 0 0 0 SMALL USER_CHARGES 3-[(3,4-difluorophenyl)methyl]-1-methyl-quinoxalin-2-one @ATOM 1 C1 -3.7090 3.0811 0.0546 C.3 1 <0> 0.0625 2 N1 -2.4404 3.8138 0.0454 N.am 1 <0> -0.5136 3 C2 -1.2387 3.1346 0.0307 C.ar 1 <0> 0.1472 4 C3 -1.2177 1.7429 0.0173 C.ar 1 <0> -0.1627 5 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0563 6 C5 1.1839 1.7813 0.0003 C.ar 1 <0> -0.1437 7 C6 1.1875 3.1453 0.0072 C.ar 1 <0> -0.0324 8 C7 -0.0265 3.8496 0.0225 C.ar 1 <0> 0.0247 9 N2 -0.0259 5.1964 0.0289 N.2 1 <0> -0.3902 10 C8 -1.1410 5.8687 0.0427 C.2 1 <0> 0.1114 11 C9 -2.4281 5.1647 0.0517 C.2 1 <0> 0.4973 12 O1 -3.4727 5.7905 0.0650 O.2 1 <0> -0.5084 13 C10 -1.1093 7.3753 0.0500 C.3 1 <0> -0.0165 14 C11 0.3217 7.8477 0.0385 C.ar 1 <0> -0.0465 15 C12 0.9873 8.0635 1.2309 C.ar 1 <0> -0.0847 16 C13 2.3015 8.4913 1.2229 C.ar 1 <0> -0.1222 17 C14 2.9492 8.7150 0.0203 C.ar 1 <0> 0.0660 18 C15 2.2799 8.5040 -1.1755 C.ar 1 <0> 0.0701 19 C16 0.9656 8.0701 -1.1641 C.ar 1 <0> -0.1110 20 F1 2.9101 8.7212 -2.3506 F 1 <0> -0.1289 21 F2 4.2322 9.1380 0.0116 F 1 <0> -0.1294 22 H1 -4.0137 2.8950 1.0844 H 1 <0> 0.0783 23 H2 -4.4737 3.6724 -0.4493 H 1 <0> 0.0962 24 H3 -3.5837 2.1310 -0.4647 H 1 <0> 0.0888 25 H4 -2.1440 1.1875 0.0184 H 1 <0> 0.1384 26 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1374 27 H6 2.1209 1.2444 -0.0115 H 1 <0> 0.1373 28 H7 2.1240 3.6831 0.0011 H 1 <0> 0.1428 29 H8 -1.6240 7.7539 -0.8331 H 1 <0> 0.1095 30 H9 -1.6067 7.7449 0.9468 H 1 <0> 0.1113 31 H10 0.4811 7.8934 2.1697 H 1 <0> 0.1382 32 H11 2.8218 8.6553 2.1550 H 1 <0> 0.1460 33 H12 0.4431 7.9058 -2.0949 H 1 <0> 0.1430 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 11 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 26 1 13 6 7 ar 14 6 27 1 15 7 8 ar 16 7 28 1 17 8 9 1 18 9 10 2 19 10 11 1 20 10 13 1 21 11 12 2 22 13 14 1 23 13 29 1 24 13 30 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 31 1 29 16 17 ar 30 16 32 1 31 17 18 ar 32 17 21 1 33 18 19 ar 34 18 20 1 35 19 33 1 @MOLECULE ZINC75870704 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3811 0.0285 C.ar 1 <0> -0.0796 2 C2 1.1699 2.0950 0.0353 C.ar 1 <0> -0.1406 3 C3 2.3786 1.4311 0.0137 C.ar 1 <0> -0.0552 4 C4 2.4043 0.0348 -0.0147 C.ar 1 <0> -0.1649 5 C5 1.2038 -0.6794 -0.0209 C.ar 1 <0> -0.0653 6 C6 0.0024 -0.0025 0.0005 C.ar 1 <0> -0.1393 7 C7 3.6954 -0.6835 -0.0384 C.2 1 <0> 0.4884 8 O1 4.7355 -0.0616 -0.1430 O.2 1 <0> -0.4472 9 C8 3.7228 -2.1514 0.0645 C.2 1 <0> 0.1483 10 N1 2.6613 -2.9417 0.0768 N.2 1 <0> -0.4271 11 C9 3.0470 -4.2056 0.1791 C.2 1 <0> 0.0828 12 C10 4.4266 -4.2222 0.2350 C.2 1 <0> -0.0866 13 N2 4.8426 -2.9160 0.1565 N.pl3 1 <0> -0.3258 14 C11 6.1924 -2.6308 0.1842 C.2 1 <0> -0.0373 15 C12 7.0986 -3.6001 0.2824 C.2 1 <0> 0.1017 16 N3 6.7387 -4.9294 0.3609 N.am 1 <0> -0.6420 17 H1 7.4236 -5.6127 0.4314 H 1 <0> 0.4275 18 C13 5.4335 -5.2817 0.3484 C.2 1 <0> 0.5832 19 O2 5.1028 -6.4516 0.4158 O.2 1 <0> -0.4971 20 H2 -0.9593 1.9060 0.0496 H 1 <0> 0.1278 21 H3 1.1485 3.1746 0.0572 H 1 <0> 0.1304 22 H4 3.3030 1.9895 0.0183 H 1 <0> 0.1334 23 H5 1.2164 -1.7591 -0.0428 H 1 <0> 0.1737 24 H6 -0.9266 -0.5533 -0.0043 H 1 <0> 0.1310 25 H7 2.3982 -5.0684 0.2131 H 1 <0> 0.2011 26 H8 6.5189 -1.6031 0.1248 H 1 <0> 0.1895 27 H9 8.1463 -3.3385 0.3007 H 1 <0> 0.1895 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 23 1 12 6 24 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 25 1 20 12 18 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 26 1 25 15 16 1 26 15 27 1 27 16 17 1 28 16 18 am 29 18 19 2 @MOLECULE ZINC75870704 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3810 0.0285 C.ar 1 <0> -0.0948 2 C2 1.1699 2.0946 0.0357 C.ar 1 <0> -0.1454 3 C3 2.3786 1.4303 0.0141 C.ar 1 <0> -0.0653 4 C4 2.4040 0.0345 -0.0146 C.ar 1 <0> -0.1473 5 C5 1.2040 -0.6794 -0.0213 C.ar 1 <0> -0.0675 6 C6 0.0024 -0.0024 0.0001 C.ar 1 <0> -0.1422 7 C7 3.6958 -0.6843 -0.0384 C.2 1 <0> 0.4862 8 O1 4.7372 -0.0617 -0.1432 O.2 1 <0> -0.4749 9 C8 3.7230 -2.1437 0.0639 C.2 1 <0> 0.0252 10 N1 2.6587 -2.9369 0.0763 N.2 1 <0> -0.4360 11 C9 3.0412 -4.1970 0.1791 C.2 1 <0> 0.0329 12 C10 4.4301 -4.2186 0.2362 C.2 1 <0> -0.0720 13 N2 4.8461 -2.9118 0.1563 N.pl3 1 <0> -0.2564 14 C11 6.1834 -2.6403 0.1845 C.2 1 <0> -0.1798 15 C12 7.0737 -3.6527 0.2864 C.2 1 <0> 0.1560 16 N3 6.6757 -4.9241 0.3609 N.2 1 <0> -0.6067 17 C13 5.3954 -5.2404 0.3465 C.2 1 <0> 0.4746 18 O2 5.0115 -6.5377 0.4211 O.3 1 <0> -0.6576 19 H1 -0.9592 1.9059 0.0497 H 1 <0> 0.1209 20 H2 1.1488 3.1742 0.0580 H 1 <0> 0.1236 21 H3 3.3031 1.9885 0.0191 H 1 <0> 0.1293 22 H4 1.2166 -1.7591 -0.0439 H 1 <0> 0.1788 23 H5 -0.9266 -0.5534 -0.0050 H 1 <0> 0.1257 24 H6 2.3902 -5.0581 0.2130 H 1 <0> 0.1832 25 H7 6.5296 -1.6190 0.1252 H 1 <0> 0.1558 26 H8 8.1297 -3.4274 0.3075 H 1 <0> 0.1537 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 24 1 20 12 17 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 25 1 25 15 16 1 26 15 26 1 27 16 17 2 28 17 18 1 @MOLECULE ZINC75872206 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0181 1.3939 -0.0177 C.ar 1 <0> -0.0243 2 C2 1.1670 2.0969 -0.0315 C.ar 1 <0> -0.1743 3 C3 2.3778 1.4204 -0.0330 C.ar 1 <0> 0.1397 4 C4 2.4035 0.0337 -0.0207 C.ar 1 <0> -0.1723 5 C5 1.2248 -0.6798 -0.0069 C.ar 1 <0> -0.0353 6 C6 0.0017 -0.0035 -0.0048 C.ar 1 <0> -0.1768 7 C7 -1.2647 -0.7624 0.0105 C.2 1 <0> 0.4910 8 O1 -2.3244 -0.1753 0.1216 O.2 1 <0> -0.4447 9 C8 -1.2451 -2.2295 -0.1087 C.2 1 <0> 0.1471 10 N1 -0.1589 -2.9851 -0.1290 N.2 1 <0> -0.4297 11 C9 -0.5038 -4.2596 -0.2456 C.2 1 <0> 0.0843 12 C10 -1.8820 -4.3198 -0.3024 C.2 1 <0> -0.0851 13 N2 -2.3397 -3.0284 -0.2097 N.pl3 1 <0> -0.3246 14 C11 -3.6980 -2.7863 -0.2350 C.2 1 <0> -0.0383 15 C12 -4.5726 -3.7829 -0.3444 C.2 1 <0> 0.1031 16 N3 -4.1702 -5.0992 -0.4374 N.am 1 <0> -0.6419 17 H1 -4.8328 -5.8032 -0.5162 H 1 <0> 0.4278 18 C13 -2.8545 -5.4096 -0.4281 C.2 1 <0> 0.5830 19 O2 -2.4865 -6.5675 -0.5083 O.2 1 <0> -0.4963 20 F1 3.5366 2.1148 -0.0470 F 1 <0> -0.1317 21 H2 -0.9602 1.9218 -0.0124 H 1 <0> 0.1450 22 H3 1.1530 3.1768 -0.0415 H 1 <0> 0.1445 23 H4 3.3493 -0.4878 -0.0223 H 1 <0> 0.1450 24 H5 1.2460 -1.7596 0.0020 H 1 <0> 0.1833 25 H6 0.1723 -5.1007 -0.2884 H 1 <0> 0.2016 26 H7 -4.0574 -1.7703 -0.1644 H 1 <0> 0.1900 27 H8 -5.6282 -3.5549 -0.3605 H 1 <0> 0.1899 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 25 1 20 12 18 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 26 1 25 15 16 1 26 15 27 1 27 16 17 1 28 16 18 am 29 18 19 2 @MOLECULE ZINC75872206 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0181 1.3933 -0.0181 C.ar 1 <0> -0.0355 2 C2 1.1672 2.0965 -0.0319 C.ar 1 <0> -0.1770 3 C3 2.3777 1.4201 -0.0332 C.ar 1 <0> 0.1215 4 C4 2.4033 0.0337 -0.0205 C.ar 1 <0> -0.1731 5 C5 1.2241 -0.6797 -0.0066 C.ar 1 <0> -0.0386 6 C6 0.0017 -0.0035 -0.0048 C.ar 1 <0> -0.1575 7 C7 -1.2656 -0.7628 0.0105 C.2 1 <0> 0.4884 8 O1 -2.3264 -0.1749 0.1218 O.2 1 <0> -0.4724 9 C8 -1.2462 -2.2216 -0.1080 C.2 1 <0> 0.0240 10 N1 -0.1574 -2.9802 -0.1285 N.2 1 <0> -0.4390 11 C9 -0.4994 -4.2507 -0.2454 C.2 1 <0> 0.0354 12 C10 -1.8867 -4.3159 -0.3035 C.2 1 <0> -0.0712 13 N2 -2.3441 -3.0239 -0.2094 N.pl3 1 <0> -0.2554 14 C11 -3.6896 -2.7949 -0.2351 C.2 1 <0> -0.1799 15 C12 -4.5471 -3.8338 -0.3484 C.2 1 <0> 0.1570 16 N3 -4.1088 -5.0911 -0.4367 N.2 1 <0> -0.6061 17 C13 -2.8191 -5.3668 -0.4250 C.2 1 <0> 0.4746 18 O2 -2.3941 -6.6503 -0.5137 O.3 1 <0> -0.6565 19 F1 3.5366 2.1145 -0.0472 F 1 <0> -0.1400 20 H1 -0.9603 1.9211 -0.0130 H 1 <0> 0.1411 21 H2 1.1531 3.1764 -0.0422 H 1 <0> 0.1378 22 H3 3.3489 -0.4880 -0.0219 H 1 <0> 0.1398 23 H4 1.2452 -1.7595 0.0026 H 1 <0> 0.1884 24 H5 0.1787 -5.0902 -0.2885 H 1 <0> 0.1838 25 H6 -4.0682 -1.7858 -0.1648 H 1 <0> 0.1563 26 H7 -5.6098 -3.6421 -0.3675 H 1 <0> 0.1541 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 19 1 8 4 5 ar 9 4 22 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 24 1 20 12 17 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 25 1 25 15 16 1 26 15 26 1 27 16 17 2 28 17 18 1 @MOLECULE ZINC27788872 34 37 0 0 0 SMALL USER_CHARGES 10-benzoyl-1H-pyrimido[5,6-a]indolizine-2,4-dione @ATOM 1 C1 1.8583 1.0694 3.6704 C.ar 1 <0> -0.0806 2 C2 2.4485 1.4237 2.4701 C.ar 1 <0> -0.1314 3 C3 1.8510 1.0781 1.2757 C.ar 1 <0> -0.0576 4 C4 0.6488 0.3695 1.2797 C.ar 1 <0> -0.1735 5 C5 0.0560 0.0198 2.4936 C.ar 1 <0> -0.0629 6 C6 0.6663 0.3669 3.6812 C.ar 1 <0> -0.1317 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4770 8 O1 0.4667 0.3893 -1.0542 O.2 1 <0> -0.4208 9 C8 -1.1507 -0.8145 0.0063 C.2 1 <0> -0.1519 10 C9 -2.4626 -0.3590 -0.0232 C.2 1 <0> 0.2217 11 C10 -3.2983 -1.4959 -0.0100 C.2 1 <0> -0.3009 12 C11 -2.4630 -2.6304 0.0376 C.2 1 <0> 0.1775 13 N1 -1.1661 -2.2021 0.0469 N.pl3 1 <0> -0.2866 14 C12 -0.1478 -3.1046 0.0903 C.2 1 <0> 0.0590 15 C13 -0.3994 -4.4339 0.1248 C.2 1 <0> -0.1295 16 C14 -1.7192 -4.9001 0.1161 C.2 1 <0> -0.0836 17 C15 -2.7471 -4.0014 0.0727 C.2 1 <0> -0.0966 18 C16 -4.7446 -1.2930 -0.0400 C.2 1 <0> 0.5999 19 O2 -5.5069 -2.2422 -0.0246 O.2 1 <0> -0.5102 20 N2 -5.2169 -0.0287 -0.0848 N.am 1 <0> -0.6744 21 H1 -6.3016 0.1527 -0.1082 H 1 <0> 0.4655 22 C17 -4.3856 1.0252 -0.1017 C.2 1 <0> 0.7188 23 O3 -4.8618 2.1431 -0.1423 O.2 1 <0> -0.5458 24 N3 -3.0477 0.8947 -0.0761 N.am 1 <0> -0.6419 25 H2 -2.4169 1.7956 -0.0976 H 1 <0> 0.4611 26 H3 2.3298 1.3427 4.6028 H 1 <0> 0.1304 27 H4 3.3788 1.9724 2.4684 H 1 <0> 0.1326 28 H5 2.3125 1.3555 0.3395 H 1 <0> 0.1358 29 H6 -0.8765 -0.5249 2.5034 H 1 <0> 0.1271 30 H7 0.2107 0.0933 4.6214 H 1 <0> 0.1308 31 H8 0.8741 -2.7552 0.0970 H 1 <0> 0.1695 32 H9 0.4200 -5.1367 0.1587 H 1 <0> 0.1609 33 H10 -1.9230 -5.9604 0.1432 H 1 <0> 0.1504 34 H11 -3.7708 -4.3454 0.0651 H 1 <0> 0.1618 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 24 1 18 10 11 1 19 11 12 2 20 11 18 1 21 12 17 1 22 12 13 1 23 13 14 1 24 14 15 2 25 14 31 1 26 15 16 1 27 15 32 1 28 16 17 2 29 16 33 1 30 17 34 1 31 18 19 2 32 18 20 am 33 20 21 1 34 20 22 am 35 22 23 2 36 22 24 am 37 24 25 1 @MOLECULE ZINC27788872 33 36 0 0 0 SMALL USER_CHARGES 10-benzoyl-1H-pyrimido[5,6-a]indolizine-2,4-dione @ATOM 1 C1 1.8583 1.0694 3.6704 C.ar 1 <0> -0.0965 2 C2 2.4485 1.4237 2.4701 C.ar 1 <0> -0.1387 3 C3 1.8510 1.0781 1.2757 C.ar 1 <0> -0.0668 4 C4 0.6488 0.3695 1.2797 C.ar 1 <0> -0.1515 5 C5 0.0560 0.0198 2.4936 C.ar 1 <0> -0.0535 6 C6 0.6663 0.3669 3.6812 C.ar 1 <0> -0.1366 7 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5093 8 O1 0.4667 0.3893 -1.0542 O.2 1 <0> -0.4467 9 C8 -1.1507 -0.8145 0.0063 C.2 1 <0> -0.2215 10 C9 -2.4626 -0.3590 -0.0232 C.2 1 <0> 0.2727 11 C10 -3.2983 -1.4959 -0.0100 C.2 1 <0> -0.3560 12 C11 -2.4630 -2.6304 0.0376 C.2 1 <0> 0.1568 13 N1 -1.1661 -2.2021 0.0469 N.pl3 1 <0> -0.2791 14 C12 -0.1478 -3.1046 0.0903 C.2 1 <0> 0.0533 15 C13 -0.3994 -4.4339 0.1248 C.2 1 <0> -0.1595 16 C14 -1.7192 -4.9001 0.1161 C.2 1 <0> -0.1149 17 C15 -2.7471 -4.0014 0.0727 C.2 1 <0> -0.0977 18 C16 -4.7446 -1.2930 -0.0400 C.2 1 <0> 0.5952 19 O2 -5.5069 -2.2422 -0.0246 O.2 1 <0> -0.5763 20 N2 -5.2169 -0.0287 -0.0848 N.am 1 <0> -0.6995 21 H1 -6.3016 0.1527 -0.1082 H 1 <0> 0.4152 22 C17 -4.3856 1.0252 -0.1017 C.2 1 <0> 0.6511 23 O3 -4.8618 2.1431 -0.1423 O.3 1 <0> -0.6072 24 N3 -3.0477 0.8947 -0.0761 N.2 1 <0> -0.6621 25 H2 2.3298 1.3427 4.6028 H 1 <0> 0.1221 26 H3 3.3788 1.9724 2.4684 H 1 <0> 0.1245 27 H4 2.3125 1.3555 0.3395 H 1 <0> 0.1309 28 H5 -0.8765 -0.5249 2.5034 H 1 <0> 0.1294 29 H6 0.2107 0.0933 4.6214 H 1 <0> 0.1245 30 H7 0.8741 -2.7552 0.0970 H 1 <0> 0.1550 31 H8 0.4200 -5.1367 0.1587 H 1 <0> 0.1436 32 H9 -1.9230 -5.9604 0.1432 H 1 <0> 0.1329 33 H10 -3.7708 -4.3454 0.0651 H 1 <0> 0.1475 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 24 1 18 10 11 1 19 11 12 2 20 11 18 1 21 12 17 1 22 12 13 1 23 13 14 1 24 14 15 2 25 14 30 1 26 15 16 1 27 15 31 1 28 16 17 2 29 16 32 1 30 17 33 1 31 18 19 2 32 18 20 am 33 20 21 1 34 20 22 1 35 22 23 1 36 22 24 2 @MOLECULE ZINC75870893 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3950 0.0097 C.ar 1 <0> -0.1119 2 C2 1.1819 2.0807 0.0019 C.ar 1 <0> 0.0869 3 N1 2.3312 1.4351 -0.0129 N.ar 1 <0> -0.4601 4 C3 2.3943 0.1183 -0.0206 C.ar 1 <0> 0.0874 5 C4 1.2447 -0.6470 -0.0138 C.ar 1 <0> -0.1176 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1164 7 C6 -1.2574 -0.7823 0.0103 C.2 1 <0> 0.4905 8 O1 -2.3281 -0.2060 0.0241 O.2 1 <0> -0.4365 9 C7 -1.2136 -2.2526 0.0020 C.2 1 <0> 0.1421 10 N2 -0.1139 -2.9896 -0.0071 N.2 1 <0> -0.4257 11 C8 -0.4381 -4.2745 -0.0127 C.2 1 <0> 0.0846 12 C9 -1.8166 -4.3617 -0.0069 C.2 1 <0> -0.0826 13 N3 -2.2956 -3.0755 0.0083 N.pl3 1 <0> -0.3226 14 C10 -3.6578 -2.8586 0.0230 C.2 1 <0> -0.0407 15 C11 -4.5167 -3.8752 0.0264 C.2 1 <0> 0.1056 16 N4 -4.0926 -5.1875 0.0157 N.am 1 <0> -0.6412 17 H1 -4.7438 -5.9064 0.0186 H 1 <0> 0.4283 18 C12 -2.7716 -5.4742 -0.0086 C.2 1 <0> 0.5827 19 O2 -2.3842 -6.6285 -0.0172 O.2 1 <0> -0.4949 20 H2 -0.9547 1.9305 0.0260 H 1 <0> 0.1465 21 H3 1.1777 3.1607 0.0078 H 1 <0> 0.1645 22 H4 3.3582 -0.3687 -0.0328 H 1 <0> 0.1652 23 H5 1.3040 -1.7254 -0.0205 H 1 <0> 0.1828 24 H6 0.2521 -5.1050 -0.0205 H 1 <0> 0.2026 25 H7 -4.0339 -1.8462 0.0321 H 1 <0> 0.1899 26 H8 -5.5763 -3.6666 0.0384 H 1 <0> 0.1905 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 4 5 ar 8 4 22 1 9 5 6 ar 10 5 23 1 11 6 7 1 12 7 8 2 13 7 9 1 14 9 13 1 15 9 10 2 16 10 11 1 17 11 12 2 18 11 24 1 19 12 18 1 20 12 13 1 21 13 14 1 22 14 15 2 23 14 25 1 24 15 16 1 25 15 26 1 26 16 17 1 27 16 18 am 28 18 19 2 @MOLECULE ZINC75870893 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3948 0.0097 C.ar 1 <0> -0.1207 2 C2 1.1816 2.0805 0.0019 C.ar 1 <0> 0.0778 3 N1 2.3311 1.4348 -0.0125 N.ar 1 <0> -0.4717 4 C3 2.3940 0.1178 -0.0202 C.ar 1 <0> 0.0799 5 C4 1.2445 -0.6471 -0.0133 C.ar 1 <0> -0.1180 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1005 7 C6 -1.2578 -0.7824 0.0103 C.2 1 <0> 0.4862 8 O1 -2.3298 -0.2053 0.0241 O.2 1 <0> -0.4667 9 C7 -1.2143 -2.2438 0.0021 C.2 1 <0> 0.0193 10 N2 -0.1117 -2.9839 -0.0071 N.2 1 <0> -0.4360 11 C8 -0.4330 -4.2646 -0.0127 C.2 1 <0> 0.0373 12 C9 -1.8209 -4.3574 -0.0068 C.2 1 <0> -0.0706 13 N3 -2.2997 -3.0703 0.0084 N.pl3 1 <0> -0.2532 14 C10 -3.6487 -2.8665 0.0229 C.2 1 <0> -0.1804 15 C11 -4.4897 -3.9256 0.0256 C.2 1 <0> 0.1584 16 N4 -4.0305 -5.1780 0.0143 N.2 1 <0> -0.6040 17 C12 -2.7359 -5.4299 -0.0090 C.2 1 <0> 0.4744 18 O2 -2.2889 -6.7090 -0.0181 O.3 1 <0> -0.6550 19 H1 -0.9547 1.9302 0.0260 H 1 <0> 0.1418 20 H2 1.1774 3.1605 0.0074 H 1 <0> 0.1579 21 H3 3.3579 -0.3693 -0.0323 H 1 <0> 0.1604 22 H4 1.3035 -1.7255 -0.0200 H 1 <0> 0.1871 23 H5 0.2594 -5.0935 -0.0208 H 1 <0> 0.1847 24 H6 -4.0440 -1.8615 0.0326 H 1 <0> 0.1565 25 H7 -5.5559 -3.7538 0.0374 H 1 <0> 0.1549 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 4 5 ar 8 4 21 1 9 5 6 ar 10 5 22 1 11 6 7 1 12 7 8 2 13 7 9 1 14 9 13 1 15 9 10 2 16 10 11 1 17 11 12 2 18 11 23 1 19 12 17 1 20 12 13 1 21 13 14 1 22 14 15 2 23 14 24 1 24 15 16 1 25 15 25 1 26 16 17 2 27 17 18 1 @MOLECULE ZINC00109349 33 35 0 0 0 SMALL USER_CHARGES 3-[(2-fluorophenyl)methyl]-1-methyl-quinoxalin-2-one @ATOM 1 C1 -0.4413 1.3737 -4.9852 C.3 1 <0> 0.0602 2 N1 -0.9102 1.6980 -3.6357 N.am 1 <0> -0.5140 3 C2 -2.0379 2.4728 -3.4526 C.ar 1 <0> 0.1455 4 C3 -2.7445 2.9563 -4.5500 C.ar 1 <0> -0.1595 5 C4 -3.8690 3.7278 -4.3552 C.ar 1 <0> -0.0586 6 C5 -4.3039 4.0287 -3.0709 C.ar 1 <0> -0.1436 7 C6 -3.6272 3.5657 -1.9808 C.ar 1 <0> -0.0333 8 C7 -2.4787 2.7771 -2.1512 C.ar 1 <0> 0.0264 9 N2 -1.8120 2.3139 -1.0766 N.2 1 <0> -0.3911 10 C8 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.1162 11 C9 -0.2461 1.2431 -2.5507 C.2 1 <0> 0.4983 12 O1 0.7516 0.5571 -2.6816 O.2 1 <0> -0.5098 13 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0168 14 C11 -0.7181 1.5718 1.2479 C.ar 1 <0> -0.0998 15 C12 -0.2923 2.7260 1.8781 C.ar 1 <0> -0.0789 16 C13 -0.9427 3.1751 3.0120 C.ar 1 <0> -0.1285 17 C14 -2.0126 2.4644 3.5238 C.ar 1 <0> -0.0910 18 C15 -2.4365 1.3073 2.8988 C.ar 1 <0> -0.1534 19 C16 -1.7892 0.8594 1.7594 C.ar 1 <0> 0.1137 20 F1 -2.2031 -0.2716 1.1472 F 1 <0> -0.1389 21 H1 0.4554 0.7574 -4.9200 H 1 <0> 0.1040 22 H2 -1.2193 0.8277 -5.5188 H 1 <0> 0.0804 23 H3 -0.2111 2.2946 -5.5209 H 1 <0> 0.0806 24 H4 -2.4120 2.7271 -5.5517 H 1 <0> 0.1370 25 H5 -4.4164 4.1019 -5.2077 H 1 <0> 0.1370 26 H6 -5.1871 4.6350 -2.9339 H 1 <0> 0.1369 27 H7 -3.9749 3.8061 -0.9869 H 1 <0> 0.1423 28 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1064 29 H9 1.0099 1.4631 0.0003 H 1 <0> 0.1096 30 H10 0.5462 3.2795 1.4817 H 1 <0> 0.1296 31 H11 -0.6118 4.0792 3.5014 H 1 <0> 0.1287 32 H12 -2.5170 2.8136 4.4126 H 1 <0> 0.1311 33 H13 -3.2720 0.7521 3.2989 H 1 <0> 0.1336 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 11 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 ar 16 7 27 1 17 8 9 1 18 9 10 2 19 10 11 1 20 10 13 1 21 11 12 2 22 13 14 1 23 13 28 1 24 13 29 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 19 20 1 @MOLECULE ZINC08135256 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3733 0.0096 C.ar 1 <0> -0.0573 2 C2 1.1703 2.0948 0.0021 C.ar 1 <0> -0.1426 3 C3 2.3741 1.4536 -0.0133 C.ar 1 <0> -0.0330 4 C4 2.4214 0.0509 -0.0213 C.ar 1 <0> 0.0255 5 C5 1.2188 -0.6800 -0.0133 C.ar 1 <0> 0.1456 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1598 7 N1 1.2499 -2.0600 -0.0205 N.am 1 <0> -0.6204 8 H1 0.4257 -2.5715 -0.0154 H 1 <0> 0.4209 9 C7 2.4465 -2.6871 -0.0354 C.2 1 <0> 0.5007 10 O1 2.5048 -3.9035 -0.0424 O.2 1 <0> -0.5092 11 C8 3.6748 -1.8850 -0.0433 C.2 1 <0> 0.1138 12 N2 3.6088 -0.5845 -0.0356 N.2 1 <0> -0.3873 13 C9 5.0178 -2.5685 -0.0598 C.3 1 <0> -0.0192 14 C10 6.1099 -1.5302 -0.0653 C.ar 1 <0> -0.0609 15 C11 6.5950 -1.0439 -1.2650 C.ar 1 <0> -0.0914 16 C12 7.5966 -0.0915 -1.2706 C.ar 1 <0> -0.1084 17 C13 8.1138 0.3751 -0.0752 C.ar 1 <0> -0.0347 18 C14 7.6279 -0.1119 1.1251 C.ar 1 <0> -0.1085 19 C15 6.6223 -1.0601 1.1295 C.ar 1 <0> -0.0915 20 Cl1 9.3723 1.5709 -0.0815 Cl 1 <0> -0.0731 21 H2 -0.9614 1.8963 0.0260 H 1 <0> 0.1376 22 H3 1.1397 3.1743 0.0082 H 1 <0> 0.1374 23 H4 3.2905 2.0251 -0.0197 H 1 <0> 0.1431 24 H5 -0.9250 -0.5581 0.0076 H 1 <0> 0.1369 25 H6 5.1172 -3.1958 0.8261 H 1 <0> 0.1070 26 H7 5.0998 -3.1868 -0.9538 H 1 <0> 0.1071 27 H8 6.1915 -1.4085 -2.1980 H 1 <0> 0.1286 28 H9 7.9758 0.2880 -2.2079 H 1 <0> 0.1321 29 H10 8.0314 0.2518 2.0586 H 1 <0> 0.1321 30 H11 6.2396 -1.4369 2.0666 H 1 <0> 0.1287 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 12 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 1 14 7 9 am 15 9 10 2 16 9 11 1 17 11 12 2 18 11 13 1 19 13 14 1 20 13 25 1 21 13 26 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 27 1 26 16 17 ar 27 16 28 1 28 17 18 ar 29 17 20 1 30 18 19 ar 31 18 29 1 32 19 30 1 @MOLECULE ZINC06663980 31 33 0 0 0 SMALL USER_CHARGES 2-amino-3-benzoyl-indolizine-1-carbonitrile @ATOM 1 C1 1.8446 0.1816 3.6888 C.ar 1 <0> -0.0842 2 C2 2.3967 -0.2452 2.4940 C.ar 1 <0> -0.1333 3 C3 1.7973 0.0862 1.2964 C.ar 1 <0> -0.0615 4 C4 0.6318 0.8535 1.2918 C.ar 1 <0> -0.1713 5 C5 0.0830 1.2853 2.4999 C.ar 1 <0> -0.0601 6 C6 0.6891 0.9427 3.6910 C.ar 1 <0> -0.1339 7 C7 -0.0161 1.2130 0.0106 C.2 1 <0> 0.4859 8 O1 0.5186 0.9220 -1.0458 O.2 1 <0> -0.4306 9 C8 -1.2473 1.8965 0.0117 C.2 1 <0> -0.2190 10 C9 -1.4118 3.2782 -0.0730 C.2 1 <0> 0.3104 11 C10 -2.7950 3.5373 -0.0412 C.2 1 <0> -0.2102 12 C11 -3.4499 2.2897 0.0726 C.2 1 <0> 0.1584 13 N1 -2.5006 1.3084 0.1033 N.pl3 1 <0> -0.2836 14 C12 -2.8707 0.0013 0.2103 C.2 1 <0> 0.0643 15 C13 -4.1763 -0.3447 0.2875 C.2 1 <0> -0.1426 16 C14 -5.1697 0.6420 0.2582 C.2 1 <0> -0.0842 17 C15 -4.8080 1.9547 0.1512 C.2 1 <0> -0.1110 18 C16 -3.4210 4.8236 -0.1063 C.1 1 <0> 0.2934 19 N2 -3.9176 5.8440 -0.1580 N.1 1 <0> -0.4439 20 N3 -0.4007 4.2219 -0.1726 N.pl3 1 <0> -0.8663 21 H1 2.3178 -0.0802 4.6236 H 1 <0> 0.1284 22 H2 3.2990 -0.8388 2.4990 H 1 <0> 0.1304 23 H3 2.2294 -0.2473 0.3645 H 1 <0> 0.1339 24 H4 -0.8166 1.8828 2.5027 H 1 <0> 0.1296 25 H5 0.2633 1.2730 4.6269 H 1 <0> 0.1292 26 H6 -2.1127 -0.7676 0.2338 H 1 <0> 0.1648 27 H7 -4.4534 -1.3851 0.3716 H 1 <0> 0.1557 28 H8 -6.2124 0.3674 0.3194 H 1 <0> 0.1450 29 H9 -5.5621 2.7274 0.1269 H 1 <0> 0.1490 30 H10 -0.6506 5.2914 -0.2336 H 1 <0> 0.4314 31 H11 0.6513 3.9010 -0.1906 H 1 <0> 0.4262 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 10 20 1 19 11 12 2 20 11 18 1 21 12 17 1 22 12 13 1 23 13 14 1 24 14 15 2 25 14 26 1 26 15 16 1 27 15 27 1 28 16 17 2 29 16 28 1 30 17 29 1 31 18 19 3 32 20 30 1 33 20 31 1 @MOLECULE ZINC09316397 43 45 0 0 0 SMALL USER_CHARGES 2-amino-3-(4-tert-butylbenzoyl)-indolizine-1-carbonitrile @ATOM 1 C1 5.8228 3.3034 0.7392 C.3 1 <0> -0.1403 2 C2 5.0827 2.9311 -0.5470 C.3 1 <0> -0.0359 3 C3 5.2566 1.4359 -0.8209 C.3 1 <0> -0.1469 4 C4 5.6565 3.7339 -1.7163 C.3 1 <0> -0.1401 5 C5 3.6171 3.2464 -0.3925 C.ar 1 <0> -0.0321 6 C6 3.2152 4.5455 -0.1375 C.ar 1 <0> -0.1295 7 C7 1.8750 4.8407 0.0050 C.ar 1 <0> -0.0564 8 C8 0.9242 3.8257 -0.1085 C.ar 1 <0> -0.1765 9 C9 1.3366 2.5165 -0.3601 C.ar 1 <0> -0.0571 10 C10 2.6793 2.2355 -0.5067 C.ar 1 <0> -0.1354 11 C11 -0.5151 4.1353 0.0432 C.2 1 <0> 0.4839 12 O1 -0.8799 5.2919 0.1691 O.2 1 <0> -0.4296 13 C12 -1.4632 3.0941 0.0422 C.2 1 <0> -0.2066 14 C13 -1.9727 2.4556 1.1718 C.2 1 <0> 0.2978 15 C14 -2.8914 1.4869 0.7258 C.2 1 <0> -0.2022 16 C15 -2.9158 1.5549 -0.6861 C.2 1 <0> 0.1574 17 N1 -2.0446 2.5285 -1.0835 N.pl3 1 <0> -0.2848 18 C16 -1.8779 2.7984 -2.4087 C.2 1 <0> 0.0638 19 C17 -2.5678 2.1107 -3.3476 C.2 1 <0> -0.1406 20 C18 -3.4671 1.1069 -2.9669 C.2 1 <0> -0.0840 21 C19 -3.6412 0.8303 -1.6408 C.2 1 <0> -0.1093 22 C20 -3.6570 0.5986 1.5478 C.1 1 <0> 0.2919 23 N2 -4.2643 -0.1060 2.1998 N.1 1 <0> -0.4400 24 N3 -1.6407 2.7282 2.4902 N.pl3 1 <0> -0.8436 25 H1 5.4140 2.7315 1.5722 H 1 <0> 0.0578 26 H2 6.8828 3.0754 0.6274 H 1 <0> 0.0620 27 H3 5.6989 4.3686 0.9344 H 1 <0> 0.0587 28 H4 4.7293 1.1707 -1.7373 H 1 <0> 0.0600 29 H5 6.3166 1.2079 -0.9327 H 1 <0> 0.0614 30 H6 4.8477 0.8640 0.0120 H 1 <0> 0.0602 31 H7 5.5326 4.7991 -1.5211 H 1 <0> 0.0586 32 H8 6.7165 3.5059 -1.8280 H 1 <0> 0.0620 33 H9 5.1292 3.4687 -2.6326 H 1 <0> 0.0576 34 H10 3.9520 5.3302 -0.0502 H 1 <0> 0.1289 35 H11 1.5625 5.8552 0.2037 H 1 <0> 0.1338 36 H12 0.6058 1.7257 -0.4446 H 1 <0> 0.1277 37 H13 2.9994 1.2235 -0.7061 H 1 <0> 0.1335 38 H14 -1.1866 3.5702 -2.7132 H 1 <0> 0.1658 39 H15 -2.4242 2.3363 -4.3939 H 1 <0> 0.1563 40 H16 -4.0181 0.5566 -3.7152 H 1 <0> 0.1456 41 H17 -4.3311 0.0592 -1.3311 H 1 <0> 0.1498 42 H18 -2.1098 2.2798 3.2112 H 1 <0> 0.4102 43 H19 -0.9366 3.3644 2.6914 H 1 <0> 0.4061 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 31 1 12 4 32 1 13 4 33 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 34 1 18 7 8 ar 19 7 35 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 36 1 24 10 37 1 25 11 12 2 26 11 13 1 27 13 17 1 28 13 14 2 29 14 15 1 30 14 24 1 31 15 16 2 32 15 22 1 33 16 21 1 34 16 17 1 35 17 18 1 36 18 19 2 37 18 38 1 38 19 20 1 39 19 39 1 40 20 21 2 41 20 40 1 42 21 41 1 43 22 23 3 44 24 42 1 45 24 43 1 @MOLECULE ZINC75872313 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3743 0.0083 C.ar 1 <0> -0.1494 2 C2 1.1716 2.0874 0.0142 C.ar 1 <0> -0.0499 3 C3 2.3847 1.4246 0.0085 C.ar 1 <0> -0.1759 4 C4 2.4202 0.0423 -0.0036 C.ar 1 <0> 0.1620 5 C5 1.2237 -0.6836 -0.0096 C.ar 1 <0> -0.1999 6 C6 0.0026 -0.0037 -0.0033 C.ar 1 <0> -0.0383 7 C7 1.2512 -2.1595 -0.0230 C.2 1 <0> 0.4853 8 O1 2.3108 -2.7471 -0.1324 O.2 1 <0> -0.4342 9 C8 -0.0035 -2.9201 0.0960 C.2 1 <0> 0.1505 10 N1 -1.2197 -2.3992 0.1168 N.2 1 <0> -0.4295 11 C9 -2.1180 -3.3670 0.2331 C.2 1 <0> 0.0841 12 C10 -1.4389 -4.5677 0.2893 C.2 1 <0> -0.0855 13 N2 -0.1012 -4.2717 0.1965 N.pl3 1 <0> -0.3244 14 C11 0.8238 -5.2955 0.2218 C.2 1 <0> -0.0380 15 C12 0.4420 -6.5653 0.3318 C.2 1 <0> 0.1031 16 N3 -0.8876 -6.9213 0.4253 N.am 1 <0> -0.6418 17 H1 -1.1336 -7.8562 0.5045 H 1 <0> 0.4277 18 C13 -1.8481 -5.9700 0.4139 C.2 1 <0> 0.5833 19 O2 -3.0250 -6.2713 0.4945 O.2 1 <0> -0.4967 20 F1 3.6059 -0.6053 -0.0101 F 1 <0> -0.1185 21 H2 -0.9591 1.8999 0.0173 H 1 <0> 0.1390 22 H3 1.1496 3.1671 0.0229 H 1 <0> 0.1393 23 H4 3.3064 1.9874 0.0131 H 1 <0> 0.1438 24 H5 -0.9248 -0.5571 -0.0075 H 1 <0> 0.1823 25 H6 -3.1895 -3.2391 0.2764 H 1 <0> 0.2019 26 H7 1.8759 -5.0620 0.1509 H 1 <0> 0.1898 27 H8 1.1946 -7.3397 0.3479 H 1 <0> 0.1900 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 25 1 20 12 18 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 26 1 25 15 16 1 26 15 27 1 27 16 17 1 28 16 18 am 29 18 19 2 @MOLECULE ZINC75872313 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3746 0.0086 C.ar 1 <0> -0.1528 2 C2 1.1715 2.0874 0.0143 C.ar 1 <0> -0.0650 3 C3 2.3844 1.4241 0.0078 C.ar 1 <0> -0.1807 4 C4 2.4193 0.0418 -0.0038 C.ar 1 <0> 0.1512 5 C5 1.2231 -0.6834 -0.0091 C.ar 1 <0> -0.1825 6 C6 0.0026 -0.0037 -0.0030 C.ar 1 <0> -0.0401 7 C7 1.2504 -2.1602 -0.0220 C.2 1 <0> 0.4834 8 O1 2.3110 -2.7488 -0.1316 O.2 1 <0> -0.4615 9 C8 0.0026 -2.9164 0.0968 C.2 1 <0> 0.0273 10 N1 -1.2174 -2.3944 0.1178 N.2 1 <0> -0.4388 11 C9 -2.1141 -3.3574 0.2349 C.2 1 <0> 0.0347 12 C10 -1.4347 -4.5687 0.2926 C.2 1 <0> -0.0714 13 N2 -0.0965 -4.2725 0.1981 N.pl3 1 <0> -0.2554 14 C11 0.8103 -5.2926 0.2230 C.2 1 <0> -0.1795 15 C12 0.3831 -6.5702 0.3360 C.2 1 <0> 0.1568 16 N3 -0.9156 -6.8643 0.4243 N.2 1 <0> -0.6061 17 C13 -1.8323 -5.9161 0.4144 C.2 1 <0> 0.4746 18 O2 -3.1461 -6.2353 0.5040 O.3 1 <0> -0.6572 19 F1 3.6048 -0.6062 -0.0105 F 1 <0> -0.1220 20 H1 -0.9591 1.9002 0.0178 H 1 <0> 0.1338 21 H2 1.1498 3.1671 0.0234 H 1 <0> 0.1325 22 H3 3.3063 1.9866 0.0116 H 1 <0> 0.1370 23 H4 -0.9248 -0.5571 -0.0070 H 1 <0> 0.1872 24 H5 -3.1852 -3.2267 0.2784 H 1 <0> 0.1840 25 H6 1.8667 -5.0794 0.1523 H 1 <0> 0.1562 26 H7 1.1084 -7.3701 0.3548 H 1 <0> 0.1541 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 2 14 7 9 1 15 9 13 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 24 1 20 12 17 1 21 12 13 1 22 13 14 1 23 14 15 2 24 14 25 1 25 15 16 1 26 15 26 1 27 16 17 2 28 17 18 1 @MOLECULE ZINC75842173 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1389 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0362 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0930 4 C3 0.7309 -0.5033 1.2229 C.ar 1 <0> -0.0869 5 C4 0.2630 -0.1872 2.4847 C.ar 1 <0> -0.0900 6 C5 0.9315 -0.6452 3.6046 C.ar 1 <0> -0.1220 7 C6 2.0678 -1.4195 3.4627 C.ar 1 <0> -0.1165 8 C7 2.5353 -1.7363 2.2010 C.ar 1 <0> -0.1240 9 C8 1.8643 -1.2820 1.0811 C.ar 1 <0> -0.1127 10 C9 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.2486 11 N1 -2.3007 -0.2864 0.9462 N.2 1 <0> -0.4702 12 C10 -3.4478 -0.8979 0.6456 C.2 1 <0> 0.0870 13 C11 -3.2624 -1.5562 -0.5441 C.2 1 <0> -0.1190 14 N2 -1.9591 -1.3029 -0.9349 N.pl3 1 <0> -0.3713 15 C12 -1.4893 -1.8462 -2.1228 C.2 1 <0> -0.0330 16 C13 -2.2698 -2.5984 -2.8862 C.2 1 <0> 0.0901 17 N3 -3.5815 -2.8798 -2.5429 N.am 1 <0> -0.6509 18 H2 -4.1244 -3.4342 -3.1250 H 1 <0> 0.4232 19 C14 -4.1066 -2.3926 -1.3965 C.2 1 <0> 0.5874 20 O1 -5.2597 -2.6336 -1.0874 O.2 1 <0> -0.5071 21 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0709 22 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0604 23 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0734 24 H6 -0.6248 0.4177 2.5955 H 1 <0> 0.1366 25 H7 0.5663 -0.3977 4.5903 H 1 <0> 0.1232 26 H8 2.5906 -1.7767 4.3377 H 1 <0> 0.1214 27 H9 3.4233 -2.3410 2.0902 H 1 <0> 0.1221 28 H10 2.2274 -1.5326 0.0953 H 1 <0> 0.1198 29 H11 -4.3551 -0.8789 1.2312 H 1 <0> 0.1902 30 H12 -0.4721 -1.6529 -2.4301 H 1 <0> 0.1769 31 H13 -1.8704 -3.0038 -3.8041 H 1 <0> 0.1823 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 25 1 14 7 8 ar 15 7 26 1 16 8 9 ar 17 8 27 1 18 9 28 1 19 10 14 1 20 10 11 2 21 11 12 1 22 12 13 2 23 12 29 1 24 13 19 1 25 13 14 1 26 14 15 1 27 15 16 2 28 15 30 1 29 16 17 1 30 16 31 1 31 17 18 1 32 17 19 am 33 19 20 2 @MOLECULE ZINC75842175 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1390 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0361 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0930 4 C3 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.0869 5 C4 -2.2591 -0.2043 1.0565 C.ar 1 <0> -0.0896 6 C5 -3.5560 -0.6827 1.0663 C.ar 1 <0> -0.1221 7 C6 -4.0056 -1.4823 0.0321 C.ar 1 <0> -0.1166 8 C7 -3.1585 -1.8029 -1.0121 C.ar 1 <0> -0.1240 9 C8 -1.8629 -1.3209 -1.0241 C.ar 1 <0> -0.1127 10 C9 0.7309 -0.5033 1.2229 C.2 1 <0> 0.2486 11 N1 0.3801 -0.2678 2.4641 N.2 1 <0> -0.4701 12 C10 1.2405 -0.8565 3.2966 C.2 1 <0> 0.0870 13 C11 2.1818 -1.4957 2.5295 C.2 1 <0> -0.1190 14 N2 1.8373 -1.2632 1.2094 N.pl3 1 <0> -0.3713 15 C12 2.6213 -1.8023 0.1985 C.2 1 <0> -0.0330 16 C13 3.6890 -2.5362 0.4795 C.2 1 <0> 0.0901 17 N3 4.0756 -2.8013 1.7825 N.am 1 <0> -0.6509 18 H2 4.8629 -3.3421 1.9518 H 1 <0> 0.4232 19 C14 3.3662 -2.3031 2.8197 C.2 1 <0> 0.5874 20 O1 3.6978 -2.5324 3.9689 O.2 1 <0> -0.5071 21 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0605 22 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0710 23 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0734 24 H6 -1.9079 0.4204 1.8645 H 1 <0> 0.1363 25 H7 -4.2179 -0.4322 1.8822 H 1 <0> 0.1232 26 H8 -5.0186 -1.8567 0.0402 H 1 <0> 0.1213 27 H9 -3.5096 -2.4278 -1.8199 H 1 <0> 0.1221 28 H10 -1.2022 -1.5684 -1.8418 H 1 <0> 0.1198 29 H11 1.2034 -0.8336 4.3757 H 1 <0> 0.1901 30 H12 2.3571 -1.6212 -0.8329 H 1 <0> 0.1769 31 H13 4.2751 -2.9401 -0.3328 H 1 <0> 0.1823 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 25 1 14 7 8 ar 15 7 26 1 16 8 9 ar 17 8 27 1 18 9 28 1 19 10 14 1 20 10 11 2 21 11 12 1 22 12 13 2 23 12 29 1 24 13 19 1 25 13 14 1 26 14 15 1 27 15 16 2 28 15 30 1 29 16 17 1 30 16 31 1 31 17 18 1 32 17 19 am 33 19 20 2 @MOLECULE ZINC20806702 43 45 0 0 0 SMALL USER_CHARGES 1-methyl-3-[(4-propoxyphenyl)methyl]quinoxalin-2-one @ATOM 1 C1 6.9780 10.0231 2.4278 C.3 1 <0> -0.1523 2 C2 6.3057 9.8131 1.0696 C.3 1 <0> -0.1249 3 C3 4.8672 9.3365 1.2808 C.3 1 <0> 0.0573 4 O1 4.2393 9.1404 0.0123 O.3 1 <0> -0.3172 5 C4 2.9488 8.7144 0.0219 C.ar 1 <0> 0.1298 6 C5 2.2778 8.5035 -1.1738 C.ar 1 <0> -0.1501 7 C6 0.9659 8.0709 -1.1613 C.ar 1 <0> -0.0637 8 C7 0.3217 7.8477 0.0416 C.ar 1 <0> -0.1024 9 C8 0.9865 8.0626 1.2347 C.ar 1 <0> -0.0632 10 C9 2.3001 8.4902 1.2276 C.ar 1 <0> -0.2064 11 C10 -1.1093 7.3753 0.0523 C.3 1 <0> -0.0148 12 C11 -1.1410 5.8687 0.0440 C.2 1 <0> 0.1160 13 C12 -2.4281 5.1647 0.0525 C.2 1 <0> 0.4951 14 O2 -3.4726 5.7905 0.0663 O.2 1 <0> -0.5085 15 N1 -2.4404 3.8137 0.0454 N.am 1 <0> -0.5143 16 C13 -1.2386 3.1346 0.0307 C.ar 1 <0> 0.1450 17 C14 -1.2177 1.7429 0.0173 C.ar 1 <0> -0.1651 18 C15 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0587 19 C16 1.1839 1.7813 0.0003 C.ar 1 <0> -0.1447 20 C17 1.1875 3.1453 0.0072 C.ar 1 <0> -0.0330 21 C18 -0.0265 3.8496 0.0225 C.ar 1 <0> 0.0264 22 N2 -0.0259 5.1964 0.0297 N.2 1 <0> -0.3888 23 C19 -3.7090 3.0811 0.0531 C.3 1 <0> 0.0601 24 H1 8.0122 10.3657 2.2759 H 1 <0> 0.0658 25 H2 6.9841 9.0744 2.9845 H 1 <0> 0.0580 26 H3 6.4211 10.7801 2.9994 H 1 <0> 0.0582 27 H4 6.2996 10.7618 0.5129 H 1 <0> 0.0741 28 H5 6.8626 9.0561 0.4979 H 1 <0> 0.0740 29 H6 4.8733 8.3878 1.8375 H 1 <0> 0.0621 30 H7 4.3103 10.0935 1.8525 H 1 <0> 0.0622 31 H8 2.7805 8.6776 -2.1137 H 1 <0> 0.1286 32 H9 0.4431 7.9065 -2.0920 H 1 <0> 0.1252 33 H10 0.4797 7.8922 2.1731 H 1 <0> 0.1204 34 H11 2.8205 8.6534 2.1598 H 1 <0> 0.1251 35 H12 -1.6116 7.7476 0.9573 H 1 <0> 0.1034 36 H13 -1.6284 7.7579 -0.8388 H 1 <0> 0.1042 37 H14 -2.1440 1.1875 0.0188 H 1 <0> 0.1390 38 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.1366 39 H16 2.1209 1.2444 -0.0115 H 1 <0> 0.1363 40 H17 2.1241 3.6831 0.0011 H 1 <0> 0.1422 41 H18 -3.5079 1.9997 0.0455 H 1 <0> 0.0954 42 H19 -4.2940 3.3516 -0.8383 H 1 <0> 0.0840 43 H20 -4.2776 3.3420 0.9579 H 1 <0> 0.0838 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 31 1 16 7 8 ar 17 7 32 1 18 8 9 ar 19 8 11 1 20 9 10 ar 21 9 33 1 22 10 34 1 23 11 12 1 24 11 35 1 25 11 36 1 26 12 22 2 27 12 13 1 28 13 14 2 29 13 15 am 30 15 16 1 31 15 23 1 32 16 21 ar 33 16 17 ar 34 17 18 ar 35 17 37 1 36 18 19 ar 37 18 38 1 38 19 20 ar 39 19 39 1 40 20 21 ar 41 20 40 1 42 21 22 1 43 23 41 1 44 23 42 1 45 23 43 1 @MOLECULE ZINC75283750 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0059 1.4913 0.0012 C.3 1 <0> -0.1037 2 C2 0.0070 -0.0157 0.0002 C.2 1 <0> 0.0213 3 C3 0.0109 -0.8454 -1.1334 C.2 1 <0> -0.2800 4 C4 0.0237 -2.1839 -0.6654 C.2 1 <0> 0.1306 5 C5 0.0323 -3.4088 -1.3407 C.2 1 <0> -0.1130 6 C6 0.0443 -4.5711 -0.6214 C.2 1 <0> -0.0882 7 C7 0.0478 -4.5124 0.7768 C.2 1 <0> -0.1357 8 C8 0.0389 -3.3148 1.4078 C.2 1 <0> 0.0569 9 N1 0.0274 -2.1533 0.6978 N.pl3 1 <0> -0.2972 10 C9 0.0232 -0.8321 1.1123 C.2 1 <0> -0.1365 11 C10 0.0310 -0.3903 2.4596 C.2 1 <0> 0.4786 12 O1 -1.0172 -0.1214 3.0184 O.2 1 <0> -0.4260 13 C11 1.3122 -0.2561 3.1865 C.ar 1 <0> -0.1703 14 C12 2.5217 -0.4504 2.5171 C.ar 1 <0> -0.0627 15 C13 3.7130 -0.3237 3.2009 C.ar 1 <0> -0.1323 16 C14 3.7109 -0.0049 4.5474 C.ar 1 <0> -0.0826 17 C15 2.5155 0.1885 5.2170 C.ar 1 <0> -0.1319 18 C16 1.3174 0.0710 4.5436 C.ar 1 <0> -0.0591 19 C17 0.0027 -0.4261 -2.4830 C.2 1 <0> 0.4219 20 O2 -0.0089 0.7586 -2.7508 O.2 1 <0> -0.4743 21 C18 0.0084 -1.4488 -3.5898 C.3 1 <0> -0.2042 22 H1 1.0186 1.8634 -0.0070 H 1 <0> 0.0814 23 H2 -0.5302 1.8508 -0.8842 H 1 <0> 0.0947 24 H3 -0.5154 1.8496 0.8957 H 1 <0> 0.0662 25 H4 0.0291 -3.4359 -2.4204 H 1 <0> 0.1588 26 H5 0.0507 -5.5254 -1.1271 H 1 <0> 0.1473 27 H6 0.0572 -5.4252 1.3540 H 1 <0> 0.1570 28 H7 0.0413 -3.2804 2.4872 H 1 <0> 0.1648 29 H8 2.5247 -0.6996 1.4663 H 1 <0> 0.1276 30 H9 4.6495 -0.4741 2.6843 H 1 <0> 0.1306 31 H10 4.6464 0.0931 5.0782 H 1 <0> 0.1300 32 H11 2.5208 0.4365 6.2682 H 1 <0> 0.1321 33 H12 0.3852 0.2274 5.0661 H 1 <0> 0.1350 34 H13 -0.8756 -2.0808 -3.5051 H 1 <0> 0.0892 35 H14 0.0007 -0.9406 -4.5541 H 1 <0> 0.0844 36 H15 0.9043 -2.0646 -3.5109 H 1 <0> 0.0895 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 10 2 6 2 3 1 7 3 4 2 8 3 19 1 9 4 9 1 10 4 5 1 11 5 6 2 12 5 25 1 13 6 7 1 14 6 26 1 15 7 8 2 16 7 27 1 17 8 9 1 18 8 28 1 19 9 10 1 20 10 11 1 21 11 12 2 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 29 1 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 33 1 34 19 20 2 35 19 21 1 36 21 34 1 37 21 35 1 38 21 36 1 @MOLECULE ZINC05570839 42 45 0 0 0 SMALL USER_CHARGES 1-[1-(4-methylbenzoyl)pyrrolo[1,2-a]quinolin-3-yl]ethanone @ATOM 1 C1 6.4023 0.2828 -5.0261 C.3 1 <0> -0.1238 2 C2 5.6628 0.3941 -3.7177 C.ar 1 <0> -0.0451 3 C3 6.3661 0.3831 -2.5260 C.ar 1 <0> -0.1333 4 C4 5.6954 0.4846 -1.3249 C.ar 1 <0> -0.0537 5 C5 4.3041 0.5987 -1.3134 C.ar 1 <0> -0.1774 6 C6 3.6003 0.6038 -2.5191 C.ar 1 <0> -0.0559 7 C7 4.2838 0.5073 -3.7134 C.ar 1 <0> -0.1332 8 C8 3.5784 0.7074 -0.0293 C.2 1 <0> 0.4737 9 O1 4.1984 0.8051 1.0141 O.2 1 <0> -0.4261 10 C9 2.1160 0.6976 -0.0127 C.2 1 <0> -0.0873 11 C10 1.3058 1.8098 -0.0795 C.2 1 <0> -0.0582 12 C11 -0.0265 1.3635 -0.0357 C.2 1 <0> -0.2549 13 C12 0.0122 -0.0488 0.0593 C.2 1 <0> 0.1434 14 N1 1.3184 -0.4312 0.0716 N.pl3 1 <0> -0.3266 15 C13 1.6573 -1.7679 0.1587 C.ar 1 <0> 0.1231 16 C14 2.9916 -2.1636 0.1715 C.ar 1 <0> -0.1313 17 C15 3.3063 -3.5018 0.2588 C.ar 1 <0> -0.0816 18 C16 2.3059 -4.4625 0.3343 C.ar 1 <0> -0.1168 19 C17 0.9902 -4.0984 0.3230 C.ar 1 <0> -0.0774 20 C18 0.6463 -2.7437 0.2353 C.ar 1 <0> -0.0689 21 C19 -0.7524 -2.3193 0.2212 C.2 1 <0> -0.0869 22 C20 -1.0287 -0.9925 0.1342 C.2 1 <0> -0.0936 23 C21 -1.1875 2.1726 -0.0837 C.2 1 <0> 0.4217 24 O2 -2.2872 1.6595 -0.0429 O.2 1 <0> -0.4772 25 C22 -1.0583 3.6706 -0.1854 C.3 1 <0> -0.1882 26 H1 6.4970 -0.7676 -5.3017 H 1 <0> 0.0778 27 H2 5.8502 0.8136 -5.8017 H 1 <0> 0.0721 28 H3 7.3944 0.7218 -4.9212 H 1 <0> 0.0723 29 H4 7.4424 0.2951 -2.5364 H 1 <0> 0.1326 30 H5 6.2455 0.4763 -0.3955 H 1 <0> 0.1359 31 H6 2.5235 0.6873 -2.5169 H 1 <0> 0.1298 32 H7 3.7409 0.5157 -4.6470 H 1 <0> 0.1311 33 H8 1.6340 2.8362 -0.1522 H 1 <0> 0.1650 34 H9 3.7769 -1.4245 0.1130 H 1 <0> 0.1299 35 H10 4.3422 -3.8073 0.2690 H 1 <0> 0.1373 36 H11 2.5714 -5.5072 0.4022 H 1 <0> 0.1372 37 H12 0.2183 -4.8514 0.3822 H 1 <0> 0.1433 38 H13 -1.5495 -3.0457 0.2785 H 1 <0> 0.1522 39 H14 -2.0558 -0.6589 0.1227 H 1 <0> 0.1637 40 H15 -0.5647 3.9065 -1.0225 H 1 <0> 0.0815 41 H16 -2.0510 4.1201 -0.2101 H 1 <0> 0.0833 42 H17 -0.5102 4.0475 0.6781 H 1 <0> 0.0907 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 29 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 31 1 15 7 32 1 16 8 9 2 17 8 10 1 18 10 14 1 19 10 11 2 20 11 12 1 21 11 33 1 22 12 13 2 23 12 23 1 24 13 22 1 25 13 14 1 26 14 15 1 27 15 20 ar 28 15 16 ar 29 16 17 ar 30 16 34 1 31 17 18 ar 32 17 35 1 33 18 19 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 21 1 38 21 22 2 39 21 38 1 40 22 39 1 41 23 24 2 42 23 25 1 43 25 40 1 44 25 41 1 45 25 42 1 @MOLECULE ZINC76657982 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3821 0.0096 C.ar 1 <0> -0.0641 2 C2 1.1937 2.0586 0.0017 C.ar 1 <0> -0.1581 3 C3 2.3701 1.3338 -0.0134 C.ar 1 <0> 0.1140 4 N1 2.3500 0.0151 -0.0207 N.ar 1 <0> -0.4715 5 C4 1.2181 -0.6611 -0.0136 C.ar 1 <0> 0.1231 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1758 7 C6 1.2505 -2.1677 -0.0230 C.3 1 <0> -0.0058 8 H1 2.1938 -2.5135 0.3999 H 1 <0> 0.1225 9 C7 0.0884 -2.7081 0.8127 C.3 1 <0> -0.0040 10 N2 0.1887 -4.1709 0.9028 N.4 1 <0> -0.6353 11 C8 1.1235 -2.6640 -1.4402 C.ar 1 <0> -0.1224 12 C9 0.0017 -2.3426 -2.1852 C.ar 1 <0> -0.1029 13 C10 -0.1238 -2.7927 -3.4847 C.ar 1 <0> -0.0963 14 C11 0.8782 -3.5700 -4.0457 C.ar 1 <0> 0.1114 15 C12 2.0095 -3.8943 -3.2944 C.ar 1 <0> 0.0979 16 C13 2.1292 -3.4330 -1.9922 C.ar 1 <0> -0.0905 17 N3 2.8267 -4.6713 -4.1120 N.am 1 <0> -0.6411 18 H2 3.6860 -5.0465 -3.8637 H 1 <0> 0.4410 19 C14 2.2203 -4.8131 -5.3058 C.2 1 <0> 0.6840 20 O1 2.6682 -5.4372 -6.2495 O.2 1 <0> -0.5317 21 N4 1.0430 -4.1601 -5.2966 N.am 1 <0> -0.6406 22 H3 0.4163 -4.1092 -6.0352 H 1 <0> 0.4423 23 H4 -0.9518 1.9222 0.0259 H 1 <0> 0.1428 24 H5 1.2167 3.1384 0.0069 H 1 <0> 0.1445 25 H6 3.3170 1.8532 -0.0197 H 1 <0> 0.1652 26 H7 -0.9217 -0.5635 0.0082 H 1 <0> 0.1339 27 H8 0.1303 -2.2787 1.8137 H 1 <0> 0.1452 28 H9 -0.8557 -2.4370 0.3403 H 1 <0> 0.1403 29 H10 1.0627 -4.4218 1.3401 H 1 <0> 0.4369 30 H11 -0.5777 -4.5272 1.4539 H 1 <0> 0.4415 31 H12 -0.7787 -1.7374 -1.7480 H 1 <0> 0.1365 32 H13 -1.0005 -2.5402 -4.0627 H 1 <0> 0.1416 33 H14 3.0048 -3.6780 -1.4095 H 1 <0> 0.1398 34 H15 0.1500 -4.5683 -0.0238 H 1 <0> 0.4358 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 26 1 12 7 8 1 13 7 9 1 14 7 11 1 15 9 10 1 16 9 27 1 17 9 28 1 18 10 29 1 19 10 30 1 20 10 34 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 31 1 25 13 14 ar 26 13 32 1 27 14 21 1 28 14 15 ar 29 15 16 ar 30 15 17 1 31 16 33 1 32 17 18 1 33 17 19 am 34 19 20 2 35 19 21 am 36 21 22 1 @MOLECULE ZINC75870500 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1112 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1197 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1052 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1230 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0912 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1167 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.2417 8 H1 4.4960 -0.0399 -0.3940 H 1 <0> 0.1219 9 C8 4.0438 -1.1746 1.3559 C.2 1 <0> 0.2070 10 N1 3.4816 -2.1876 1.9698 N.2 1 <0> -0.4688 11 C9 4.0090 -2.3277 3.1873 C.2 1 <0> 0.0881 12 C10 4.9545 -1.3451 3.3405 C.2 1 <0> -0.1122 13 N2 4.9659 -0.6226 2.1601 N.pl3 1 <0> -0.3627 14 C11 5.8424 0.4455 2.0268 C.2 1 <0> -0.0369 15 C12 6.6674 0.7793 3.0095 C.2 1 <0> 0.0951 16 N3 6.6984 0.0880 4.2089 N.am 1 <0> -0.6498 17 H2 7.3147 0.3599 4.9069 H 1 <0> 0.4243 18 C13 5.8679 -0.9585 4.4153 C.2 1 <0> 0.5874 19 O1 5.8893 -1.5732 5.4663 O.2 1 <0> -0.5044 20 O2 3.6140 -1.8361 -0.9083 O.3 1 <0> -0.5335 21 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1249 22 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1255 23 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1220 24 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1267 25 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1268 26 H8 3.7407 -3.0764 3.9180 H 1 <0> 0.1925 27 H9 5.8527 1.0132 1.1081 H 1 <0> 0.1780 28 H10 7.3362 1.6159 2.8701 H 1 <0> 0.1843 29 H11 2.9338 -2.4736 -0.6512 H 1 <0> 0.3892 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 9 1 15 7 20 1 16 9 13 1 17 9 10 2 18 10 11 1 19 11 12 2 20 11 26 1 21 12 18 1 22 12 13 1 23 13 14 1 24 14 15 2 25 14 27 1 26 15 16 1 27 15 28 1 28 16 17 1 29 16 18 am 30 18 19 2 31 20 29 1 @MOLECULE ZINC32951607 44 47 0 0 0 SMALL USER_CHARGES N-indan-5-yl-2-(3-methyl-2-oxo-quinoxalin-1-yl)acetamide @ATOM 1 C1 -2.9678 -5.5603 1.8914 C.3 1 <0> -0.0991 2 C2 -3.0674 -4.6915 0.6640 C.2 1 <0> 0.1235 3 C3 -3.3481 -3.2585 0.8038 C.2 1 <0> 0.5037 4 O1 -3.5015 -2.7652 1.9066 O.2 1 <0> -0.5068 5 N1 -3.4349 -2.4926 -0.3058 N.am 1 <0> -0.4971 6 C4 -3.2616 -3.0839 -1.5411 C.ar 1 <0> 0.1526 7 C5 -3.3383 -2.3208 -2.7027 C.ar 1 <0> -0.1611 8 C6 -3.1584 -2.9207 -3.9297 C.ar 1 <0> -0.0582 9 C7 -2.8950 -4.2816 -4.0174 C.ar 1 <0> -0.1425 10 C8 -2.8094 -5.0478 -2.8922 C.ar 1 <0> -0.0348 11 C9 -2.9887 -4.4616 -1.6295 C.ar 1 <0> 0.0311 12 N2 -2.9043 -5.2157 -0.5168 N.2 1 <0> -0.4071 13 C10 -3.7146 -1.0584 -0.2000 C.3 1 <0> 0.0751 14 C11 -2.4169 -0.3004 -0.0890 C.2 1 <0> 0.5019 15 O2 -1.3621 -0.8992 -0.0974 O.2 1 <0> -0.5042 16 N3 -2.4282 1.0429 0.0196 N.am 1 <0> -0.6809 17 C12 -1.2242 1.7557 0.0116 C.ar 1 <0> 0.1497 18 C13 -0.1512 1.3024 -0.7448 C.ar 1 <0> -0.1210 19 C14 1.0320 2.0120 -0.7532 C.ar 1 <0> -0.0878 20 C15 1.1570 3.1721 -0.0059 C.ar 1 <0> -0.1121 21 C16 0.0922 3.6231 0.7524 C.ar 1 <0> -0.0804 22 C17 -1.0962 2.9143 0.7640 C.ar 1 <0> -0.1323 23 C18 0.4788 4.8992 1.4693 C.3 1 <0> -0.0864 24 C19 1.7324 5.4136 0.7305 C.3 1 <0> -0.1163 25 C20 2.3313 4.1149 0.1501 C.3 1 <0> -0.0789 26 H1 -3.1328 -4.9467 2.7893 H 1 <0> 0.0911 27 H2 -1.9679 -6.0164 1.9376 H 1 <0> 0.0908 28 H3 -3.7301 -6.3519 1.8431 H 1 <0> 0.0912 29 H4 -3.5431 -1.2621 -2.6425 H 1 <0> 0.1310 30 H5 -3.2229 -2.3282 -4.8304 H 1 <0> 0.1367 31 H6 -2.7562 -4.7378 -4.9865 H 1 <0> 0.1376 32 H7 -2.6042 -6.1050 -2.9728 H 1 <0> 0.1443 33 H8 -4.2591 -0.7240 -1.0954 H 1 <0> 0.1292 34 H9 -4.3273 -0.8693 0.6937 H 1 <0> 0.1356 35 H10 -3.3840 1.5790 0.1145 H 1 <0> 0.4366 36 H11 -0.2443 0.3986 -1.3288 H 1 <0> 0.1323 37 H12 1.8648 1.6614 -1.3448 H 1 <0> 0.1236 38 H13 -1.9280 3.2669 1.3559 H 1 <0> 0.1239 39 H14 -0.3504 5.6194 1.4088 H 1 <0> 0.0756 40 H15 0.6943 4.6760 2.5247 H 1 <0> 0.0810 41 H16 1.4311 6.1306 -0.0474 H 1 <0> 0.0739 42 H17 2.4025 5.9105 1.4475 H 1 <0> 0.0782 43 H18 3.0705 3.6701 0.8325 H 1 <0> 0.0811 44 H19 2.7961 4.2874 -0.8319 H 1 <0> 0.0758 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 12 2 6 2 3 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 29 1 15 8 9 ar 16 8 30 1 17 9 10 ar 18 9 31 1 19 10 11 ar 20 10 32 1 21 11 12 1 22 13 14 1 23 13 33 1 24 13 34 1 25 14 15 2 26 14 16 am 27 16 17 1 28 16 35 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 36 1 33 19 20 ar 34 19 37 1 35 20 25 1 36 20 21 ar 37 21 22 ar 38 21 23 1 39 22 38 1 40 23 24 1 41 23 39 1 42 23 40 1 43 24 25 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 @MOLECULE ZINC40455527 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1747 1.2089 -0.6528 C.3 1 <0> 0.0679 2 N1 -0.1092 -0.2400 -0.4463 N.am 1 <0> -0.5105 3 C2 -0.0879 -1.0615 -1.5362 C.2 1 <0> 0.0831 4 C3 -0.0286 -2.3995 -1.4019 C.2 1 <0> -0.1583 5 C4 0.0139 -2.9751 -0.0579 C.2 1 <0> -0.0656 6 C5 0.0769 -4.2874 0.4472 C.2 1 <0> -0.1437 7 C6 0.0914 -4.2038 1.8076 C.2 1 <0> 0.0146 8 N2 0.0394 -2.8818 2.1746 N.pl3 1 <0> -0.3754 9 C7 -0.0087 -2.1096 1.0440 C.2 1 <0> -0.0302 10 C8 -0.0666 -0.7164 0.8111 C.2 1 <0> 0.5630 11 O1 -0.0825 0.0567 1.7542 O.2 1 <0> -0.5443 12 C9 0.0356 -2.3790 3.5506 C.3 1 <0> 0.0626 13 C10 0.1520 -5.3479 2.7350 C.2 1 <0> 0.5884 14 O2 0.2645 -5.1562 3.9305 O.2 1 <0> -0.5321 15 N3 0.0829 -6.6065 2.2578 N.am 1 <0> -0.7122 16 C11 0.0305 -7.7395 3.1850 C.3 1 <0> 0.1625 17 C12 -0.0423 -9.0256 2.4030 C.ar 1 <0> -0.0984 18 C13 -1.2713 -9.5499 2.0481 C.ar 1 <0> -0.0921 19 C14 -1.3385 -10.7293 1.3305 C.ar 1 <0> -0.0920 20 C15 -0.1759 -11.3849 0.9673 C.ar 1 <0> -0.0815 21 C16 1.0535 -10.8599 1.3226 C.ar 1 <0> -0.0919 22 C17 1.1199 -9.6778 2.0357 C.ar 1 <0> -0.0920 23 Br1 -0.2673 -12.9988 -0.0140 Br 1 <0> -0.0444 24 H1 0.8357 1.6120 -0.7222 H 1 <0> 0.0730 25 H2 -0.7144 1.4203 -1.5759 H 1 <0> 0.0862 26 H3 -0.6940 1.6723 0.1860 H 1 <0> 0.0910 27 H4 -0.1196 -0.6295 -2.5256 H 1 <0> 0.1637 28 H5 -0.0131 -3.0380 -2.2728 H 1 <0> 0.1494 29 H6 0.1082 -5.1953 -0.1369 H 1 <0> 0.1559 30 H7 1.0553 -2.1412 3.8534 H 1 <0> 0.0814 31 H8 -0.5792 -1.4808 3.6075 H 1 <0> 0.0940 32 H9 -0.3722 -3.1411 4.2148 H 1 <0> 0.1071 33 H10 0.0678 -6.7621 1.3005 H 1 <0> 0.4070 34 H11 0.9260 -7.7423 3.8064 H 1 <0> 0.0853 35 H12 -0.8515 -7.6495 3.8193 H 1 <0> 0.0840 36 H13 -2.1789 -9.0382 2.3320 H 1 <0> 0.1355 37 H14 -2.2987 -11.1390 1.0536 H 1 <0> 0.1367 38 H15 1.9615 -11.3715 1.0392 H 1 <0> 0.1367 39 H16 2.0799 -9.2656 2.3096 H 1 <0> 0.1357 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 10 am 6 2 3 1 7 3 4 2 8 3 27 1 9 4 5 1 10 4 28 1 11 5 9 2 12 5 6 1 13 6 7 2 14 6 29 1 15 7 8 1 16 7 13 1 17 8 9 1 18 8 12 1 19 9 10 1 20 10 11 2 21 12 30 1 22 12 31 1 23 12 32 1 24 13 14 2 25 13 15 am 26 15 16 1 27 15 33 1 28 16 17 1 29 16 34 1 30 16 35 1 31 17 22 ar 32 17 18 ar 33 18 19 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 21 ar 38 20 23 1 39 21 22 ar 40 21 38 1 41 22 39 1 @MOLECULE ZINC16953044 33 35 0 0 0 SMALL USER_CHARGES 1-methyl-2-(1-phenylvinyl)-5H-pyrrolo[3,2-c]pyridin-4-one @ATOM 1 C1 -5.3456 5.1120 0.2577 C.3 1 <0> 0.0660 2 N1 -4.6855 4.3249 1.3022 N.pl3 1 <0> -0.4351 3 C2 -5.2162 4.0238 2.5245 C.2 1 <0> 0.1383 4 C3 -6.4424 4.3219 3.1538 C.2 1 <0> -0.2092 5 C4 -6.6792 3.8760 4.4037 C.2 1 <0> 0.1387 6 N2 -5.7562 3.1372 5.0843 N.am 1 <0> -0.6416 7 H1 -5.9757 2.7864 6.1035 H 1 <0> 0.4425 8 C5 -4.5670 2.8218 4.5335 C.2 1 <0> 0.5638 9 O1 -3.7570 2.1596 5.1596 O.2 1 <0> -0.5468 10 C6 -4.2654 3.2635 3.2225 C.2 1 <0> -0.2369 11 C7 -3.1480 3.1155 2.3701 C.2 1 <0> -0.0974 12 C8 -3.4290 3.7650 1.2104 C.2 1 <0> 0.0549 13 C9 -2.5306 3.8612 0.0421 C.2 1 <0> -0.0273 14 C10 -2.1026 5.0615 -0.3780 C.2 1 <0> -0.1512 15 C11 -2.1015 2.6307 -0.6669 C.ar 1 <0> -0.0468 16 C12 -3.0381 1.8490 -1.3407 C.ar 1 <0> -0.1014 17 C13 -2.6341 0.7024 -1.9938 C.ar 1 <0> -0.1190 18 C14 -1.3008 0.3341 -1.9894 C.ar 1 <0> -0.1165 19 C15 -0.3660 1.1090 -1.3267 C.ar 1 <0> -0.1181 20 C16 -0.7595 2.2548 -0.6658 C.ar 1 <0> -0.1030 21 H2 -6.3386 5.4285 0.6095 H 1 <0> 0.0919 22 H3 -5.4560 4.4988 -0.6488 H 1 <0> 0.0810 23 H4 -4.7378 5.9996 0.0282 H 1 <0> 0.0818 24 H5 -7.1891 4.9057 2.6363 H 1 <0> 0.1392 25 H6 -7.6213 4.1094 4.8774 H 1 <0> 0.1656 26 H7 -2.2369 2.5825 2.5986 H 1 <0> 0.1474 27 H8 -1.4335 5.1332 -1.2481 H 1 <0> 0.1168 28 H9 -2.4208 5.9738 0.1477 H 1 <0> 0.1086 29 H10 -4.0787 2.1379 -1.3483 H 1 <0> 0.1170 30 H11 -3.3597 0.0938 -2.5132 H 1 <0> 0.1233 31 H12 -0.9884 -0.5617 -2.5056 H 1 <0> 0.1231 32 H13 0.6737 0.8169 -1.3268 H 1 <0> 0.1252 33 H14 -0.0288 2.8593 -0.1490 H 1 <0> 0.1251 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 12 1 6 2 3 1 7 3 10 2 8 3 4 1 9 4 5 2 10 4 24 1 11 5 6 1 12 5 25 1 13 6 7 1 14 6 8 am 15 8 9 2 16 8 10 1 17 10 11 1 18 11 12 2 19 11 26 1 20 12 13 1 21 13 14 2 22 13 15 1 23 14 27 1 24 14 28 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 29 1 29 17 18 ar 30 17 30 1 31 18 19 ar 32 18 31 1 33 19 20 ar 34 19 32 1 35 20 33 1