@MOLECULE ZINC19806999 32 34 0 0 0 SMALL USER_CHARGES 2-(1H-indole-3-carbonylamino)benzoic acid @ATOM 1 C1 1.1585 1.7821 -0.0377 C.ar 1 <0> -0.1481 2 C2 -0.0397 1.0826 -0.0497 C.ar 1 <0> -0.1054 3 C3 -1.2436 1.7524 -0.0509 C.ar 1 <0> -0.1295 4 C4 -1.2641 3.1433 -0.0285 C.ar 1 <0> 0.0771 5 C5 -0.0508 3.8494 -0.0164 C.ar 1 <0> -0.0632 6 C6 1.1591 3.1596 -0.0212 C.ar 1 <0> -0.0622 7 C7 -0.4152 5.2781 -0.0003 C.2 1 <0> -0.2267 8 C8 -1.7783 5.3293 -0.0037 C.2 1 <0> 0.1306 9 N1 -2.2838 4.0726 -0.0203 N.pl3 1 <0> -0.5919 10 H1 -3.3320 3.7391 -0.0274 H 1 <0> 0.4456 11 C9 0.5075 6.4206 0.0161 C.2 1 <0> 0.5869 12 O1 1.7095 6.2320 0.0174 O.2 1 <0> -0.5479 13 N2 0.0227 7.6781 0.0298 N.am 1 <0> -0.6568 14 C10 0.8933 8.7583 0.1390 C.ar 1 <0> 0.1843 15 C11 2.1436 8.7107 -0.4637 C.ar 1 <0> -0.1443 16 C12 3.0030 9.7853 -0.3590 C.ar 1 <0> -0.1060 17 C13 2.6323 10.9134 0.3557 C.ar 1 <0> -0.1605 18 C14 1.3984 10.9768 0.9652 C.ar 1 <0> -0.0614 19 C15 0.5145 9.8990 0.8635 C.ar 1 <0> -0.1503 20 C16 -0.8067 9.9599 1.5133 C.2 1 <0> 0.4992 21 O2 -1.5327 8.9855 1.5062 O.co2 1 <0> -0.6361 22 O3 -1.2097 11.0961 2.1155 O.co2 1 <0> -0.7482 23 H2 2.0950 1.2442 -0.0418 H 1 <0> 0.1215 24 H3 -0.0285 0.0027 -0.0626 H 1 <0> 0.1225 25 H4 -2.1705 1.1983 -0.0647 H 1 <0> 0.1186 26 H5 2.0930 3.7018 -0.0115 H 1 <0> 0.1318 27 H6 -2.3660 6.2353 0.0049 H 1 <0> 0.1842 28 H7 -1.0611 7.8506 -0.0453 H 1 <0> 0.4418 29 H8 2.4420 7.8333 -1.0184 H 1 <0> 0.1339 30 H9 3.9725 9.7452 -0.8333 H 1 <0> 0.1152 31 H10 3.3144 11.7470 0.4355 H 1 <0> 0.1147 32 H11 1.1147 11.8582 1.5212 H 1 <0> 0.1307 @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 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 27 1 17 9 10 1 18 11 12 2 19 11 13 am 20 13 14 1 21 13 28 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 29 1 26 16 17 ar 27 16 30 1 28 17 18 ar 29 17 31 1 30 18 19 ar 31 18 32 1 32 19 20 1 33 20 21 2 34 20 22 1 @MOLECULE ZINC13384960 36 38 0 0 0 SMALL USER_CHARGES methyl 2-(1H-indole-3-carbonylamino)benzoate @ATOM 1 C1 -2.5261 11.0856 2.7259 C.3 1 <0> 0.0365 2 O1 -1.2124 11.0975 2.1075 O.3 1 <0> -0.3513 3 C2 -0.8086 9.9609 1.5066 C.2 1 <0> 0.5177 4 O2 -1.5346 8.9865 1.4996 O.2 1 <0> -0.5169 5 C3 0.5132 9.8997 0.8581 C.ar 1 <0> -0.1685 6 C4 1.3969 10.9776 0.9598 C.ar 1 <0> -0.0419 7 C5 2.6313 10.9139 0.3515 C.ar 1 <0> -0.1512 8 C6 3.0028 9.7853 -0.3620 C.ar 1 <0> -0.0590 9 C7 2.1436 8.7105 -0.4667 C.ar 1 <0> -0.1374 10 C8 0.8927 8.7584 0.1348 C.ar 1 <0> 0.2213 11 N1 0.0223 7.6781 0.0256 N.am 1 <0> -0.6639 12 C9 0.5072 6.4207 0.0133 C.2 1 <0> 0.5949 13 O3 1.7092 6.2321 0.0159 O.2 1 <0> -0.5206 14 C10 -0.4154 5.2781 -0.0031 C.2 1 <0> -0.2349 15 C11 -1.7784 5.3291 -0.0068 C.2 1 <0> 0.1230 16 N2 -2.2841 4.0725 -0.0223 N.pl3 1 <0> -0.5752 17 H1 -3.2297 3.8565 -0.0281 H 1 <0> 0.4224 18 C12 -1.2644 3.1430 -0.0294 C.ar 1 <0> 0.0829 19 C13 -0.0508 3.8494 -0.0178 C.ar 1 <0> -0.0600 20 C14 1.1587 3.1597 -0.0221 C.ar 1 <0> -0.0664 21 C15 1.1582 1.7818 -0.0378 C.ar 1 <0> -0.1366 22 C16 -0.0397 1.0826 -0.0497 C.ar 1 <0> -0.0979 23 C17 -1.2439 1.7526 -0.0509 C.ar 1 <0> -0.1251 24 H2 -3.2814 10.8695 1.9702 H 1 <0> 0.0648 25 H3 -2.5565 10.3185 3.4997 H 1 <0> 0.0649 26 H4 -2.7266 12.0597 3.1719 H 1 <0> 0.1047 27 H5 1.1126 11.8594 1.5149 H 1 <0> 0.1415 28 H6 3.3132 11.7475 0.4313 H 1 <0> 0.1341 29 H7 3.9728 9.7449 -0.8353 H 1 <0> 0.1350 30 H8 2.4425 7.8328 -1.0204 H 1 <0> 0.1513 31 H9 -0.9333 7.8301 -0.0416 H 1 <0> 0.4177 32 H10 -2.3662 6.2352 0.0014 H 1 <0> 0.1808 33 H11 2.0927 3.7020 -0.0128 H 1 <0> 0.1339 34 H12 2.0947 1.2439 -0.0411 H 1 <0> 0.1273 35 H13 -0.0284 0.0027 -0.0627 H 1 <0> 0.1289 36 H14 -2.1708 1.1984 -0.0645 H 1 <0> 0.1233 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 27 1 12 7 8 ar 13 7 28 1 14 8 9 ar 15 8 29 1 16 9 10 ar 17 9 30 1 18 10 11 1 19 11 12 am 20 11 31 1 21 12 13 2 22 12 14 1 23 14 19 1 24 14 15 2 25 15 16 1 26 15 32 1 27 16 17 1 28 16 18 1 29 18 23 ar 30 18 19 ar 31 19 20 ar 32 20 21 ar 33 20 33 1 34 21 22 ar 35 21 34 1 36 22 23 ar 37 22 35 1 38 23 36 1 @MOLECULE ZINC40176869 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0176 1.3732 0.0469 C.ar 1 <0> -0.1553 2 C2 1.1711 2.0895 0.0429 C.ar 1 <0> -0.0627 3 C3 2.3848 1.4387 0.0230 C.ar 1 <0> -0.1713 4 C4 2.4277 0.0467 0.0070 C.ar 1 <0> 0.1793 5 C5 1.2229 -0.6762 0.0115 C.ar 1 <0> -0.1780 6 C6 0.0010 -0.0037 0.0313 C.ar 1 <0> -0.0283 7 C7 1.2826 -2.1497 -0.0056 C.2 1 <0> 0.4129 8 C8 2.6178 -2.7681 -0.0264 C.2 1 <0> -0.3253 9 C9 3.7304 -1.9521 -0.0289 C.2 1 <0> 0.2315 10 N1 3.6357 -0.6161 -0.0134 N.pl3 1 <0> -0.5991 11 C10 2.7638 -4.2317 -0.0439 C.2 1 <0> 0.5742 12 O1 3.8672 -4.7315 -0.1551 O.2 1 <0> -0.5641 13 N2 1.6751 -5.0188 0.0634 N.am 1 <0> -0.6299 14 C11 1.8213 -6.3985 0.1589 C.ar 1 <0> 0.1774 15 C12 2.9030 -6.9405 0.8410 C.ar 1 <0> -0.1436 16 C13 3.0458 -8.3097 0.9349 C.ar 1 <0> -0.1115 17 C14 2.1147 -9.1548 0.3511 C.ar 1 <0> -0.1602 18 C15 1.0355 -8.6371 -0.3299 C.ar 1 <0> -0.0690 19 C16 0.8727 -7.2514 -0.4290 C.ar 1 <0> -0.1647 20 C17 -0.2813 -6.6909 -1.1493 C.2 1 <0> 0.5200 21 O2 -1.0555 -7.4342 -1.7367 O.co2 1 <0> -0.6874 22 O3 -0.4667 -5.4817 -1.1608 O.co2 1 <0> -0.6697 23 O4 0.2692 -2.8264 -0.0021 O.2 1 <0> -0.4339 24 H1 -0.9614 1.8979 0.0667 H 1 <0> 0.1319 25 H2 1.1441 3.1691 0.0552 H 1 <0> 0.1311 26 H3 3.3028 2.0076 0.0194 H 1 <0> 0.1324 27 H4 -0.9250 -0.5596 0.0347 H 1 <0> 0.1446 28 H5 4.7103 -2.4058 -0.0442 H 1 <0> 0.1800 29 H6 0.7896 -4.6231 0.0740 H 1 <0> 0.4391 30 H7 3.6334 -6.2894 1.2982 H 1 <0> 0.1247 31 H8 3.8888 -8.7258 1.4665 H 1 <0> 0.1134 32 H9 2.2366 -10.2249 0.4305 H 1 <0> 0.1128 33 H10 0.3136 -9.3002 -0.7834 H 1 <0> 0.1273 34 H11 4.4524 -0.0927 -0.0163 H 1 <0> 0.4212 @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 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 1 14 7 23 2 15 8 9 2 16 8 11 1 17 9 10 1 18 9 28 1 19 10 34 1 20 11 12 2 21 11 13 am 22 13 14 1 23 13 29 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 30 1 28 16 17 ar 29 16 31 1 30 17 18 ar 31 17 32 1 32 18 19 ar 33 18 33 1 34 19 20 1 35 20 21 2 36 20 22 1 @MOLECULE ZINC48596171 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.3753 -0.0232 C.ar 1 <0> -0.1408 2 C2 1.0868 1.9470 -0.6265 C.ar 1 <0> -0.0974 3 C3 2.2949 1.2781 -0.6329 C.ar 1 <0> -0.1309 4 C4 2.3991 0.0299 -0.0322 C.ar 1 <0> 0.1573 5 C5 1.2873 -0.5410 0.5731 C.ar 1 <0> -0.1296 6 C6 0.0817 0.1331 0.5756 C.ar 1 <0> -0.0754 7 C7 1.3958 -1.8951 1.2256 C.3 1 <0> 0.1210 8 O1 0.1280 -2.2630 1.7729 O.3 1 <0> -0.5646 9 N1 3.6211 -0.6504 -0.0373 N.am 1 <0> -0.6722 10 C8 4.7749 0.0374 -0.1472 C.2 1 <0> 0.5918 11 O2 4.7608 1.2541 -0.1408 O.2 1 <0> -0.5144 12 C9 6.0493 -0.6817 -0.2748 C.2 1 <0> -0.2329 13 C10 6.2243 -2.0340 -0.3036 C.2 1 <0> 0.1139 14 N2 7.5417 -2.3230 -0.4319 N.pl3 1 <0> -0.5748 15 H1 7.9099 -3.2193 -0.4751 H 1 <0> 0.4226 16 C11 8.2856 -1.1626 -0.4926 C.ar 1 <0> 0.0837 17 C12 7.3910 -0.0839 -0.4035 C.ar 1 <0> -0.0612 18 C13 7.8676 1.2238 -0.4439 C.ar 1 <0> -0.0658 19 C14 9.2200 1.4531 -0.5749 C.ar 1 <0> -0.1360 20 C15 10.1047 0.3887 -0.6668 C.ar 1 <0> -0.0963 21 C16 9.6474 -0.9105 -0.6199 C.ar 1 <0> -0.1257 22 H2 -0.9613 1.9024 -0.0160 H 1 <0> 0.1239 23 H3 1.0051 2.9174 -1.0934 H 1 <0> 0.1262 24 H4 3.1576 1.7247 -1.1048 H 1 <0> 0.1481 25 H5 -0.7833 -0.3104 1.0461 H 1 <0> 0.1351 26 H6 1.6989 -2.6331 0.4829 H 1 <0> 0.0540 27 H7 2.1381 -1.8558 2.0228 H 1 <0> 0.0578 28 H8 0.1236 -3.1258 2.2096 H 1 <0> 0.3846 29 H9 3.6382 -1.6173 0.0383 H 1 <0> 0.4045 30 H10 5.4319 -2.7645 -0.2342 H 1 <0> 0.1781 31 H11 7.1807 2.0542 -0.3732 H 1 <0> 0.1343 32 H12 9.5929 2.4662 -0.6066 H 1 <0> 0.1279 33 H13 11.1626 0.5799 -0.7696 H 1 <0> 0.1294 34 H14 10.3447 -1.7320 -0.6938 H 1 <0> 0.1237 @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 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 28 1 17 9 10 am 18 9 29 1 19 10 11 2 20 10 12 1 21 12 17 1 22 12 13 2 23 13 14 1 24 13 30 1 25 14 15 1 26 14 16 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 31 1 32 19 20 ar 33 19 32 1 34 20 21 ar 35 20 33 1 36 21 34 1 @MOLECULE ZINC40176872 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4282 0.3023 2.3294 C.3 1 <0> 0.0352 2 O1 -1.8027 -0.8350 1.7318 O.3 1 <0> -0.3496 3 C2 -0.6046 -1.2044 2.2258 C.2 1 <0> 0.5046 4 O2 -0.1047 -0.5778 3.1391 O.2 1 <0> -0.4923 5 C3 0.0994 -2.3681 1.6585 C.ar 1 <0> -0.1614 6 C4 -0.5279 -3.1720 0.7028 C.ar 1 <0> -0.0440 7 C5 0.1357 -4.2585 0.1764 C.ar 1 <0> -0.1513 8 C6 1.4239 -4.5597 0.5896 C.ar 1 <0> -0.0630 9 C7 2.0566 -3.7754 1.5324 C.ar 1 <0> -0.1354 10 C8 1.4061 -2.6726 2.0703 C.ar 1 <0> 0.2176 11 N1 2.0445 -1.8767 3.0166 N.am 1 <0> -0.6547 12 C9 2.8184 -2.4443 3.9628 C.2 1 <0> 0.5914 13 O3 3.0252 -3.6427 3.9411 O.2 1 <0> -0.5434 14 C10 3.4129 -1.6144 5.0219 C.2 1 <0> -0.3510 15 C11 4.1380 -2.1936 6.0429 C.2 1 <0> 0.2562 16 N2 4.6935 -1.4698 7.0236 N.pl3 1 <0> -0.5907 17 C12 4.5859 -0.0977 7.0917 C.ar 1 <0> 0.1741 18 C13 5.1831 0.6079 8.1335 C.ar 1 <0> -0.1639 19 C14 5.0687 1.9794 8.1901 C.ar 1 <0> -0.0569 20 C15 4.3622 2.6728 7.2174 C.ar 1 <0> -0.1476 21 C16 3.7637 1.9956 6.1783 C.ar 1 <0> -0.0306 22 C17 3.8713 0.6066 6.1081 C.ar 1 <0> -0.1809 23 C18 3.2495 -0.1520 5.0068 C.2 1 <0> 0.4320 24 O4 2.6226 0.4079 4.1246 O.2 1 <0> -0.4704 25 H1 -1.7832 1.1735 2.2153 H 1 <0> 0.0621 26 H2 -3.3835 0.4909 1.8395 H 1 <0> 0.1033 27 H3 -2.5951 0.1101 3.3893 H 1 <0> 0.0605 28 H4 -1.5318 -2.9421 0.3776 H 1 <0> 0.1412 29 H5 -0.3506 -4.8791 -0.5618 H 1 <0> 0.1334 30 H6 1.9356 -5.4138 0.1712 H 1 <0> 0.1336 31 H7 3.0606 -4.0168 1.8490 H 1 <0> 0.1455 32 H8 1.9326 -0.9134 2.9951 H 1 <0> 0.4325 33 H9 4.2615 -3.2665 6.0518 H 1 <0> 0.1840 34 H10 5.7353 0.0799 8.8968 H 1 <0> 0.1373 35 H11 5.5336 2.5210 9.0005 H 1 <0> 0.1366 36 H12 4.2811 3.7482 7.2758 H 1 <0> 0.1358 37 H13 3.2139 2.5367 5.4223 H 1 <0> 0.1435 38 H14 5.1925 -1.9313 7.7157 H 1 <0> 0.4265 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 28 1 12 7 8 ar 13 7 29 1 14 8 9 ar 15 8 30 1 16 9 10 ar 17 9 31 1 18 10 11 1 19 11 12 am 20 11 32 1 21 12 13 2 22 12 14 1 23 14 23 1 24 14 15 2 25 15 16 1 26 15 33 1 27 16 17 1 28 16 38 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 34 1 33 19 20 ar 34 19 35 1 35 20 21 ar 36 20 36 1 37 21 22 ar 38 21 37 1 39 22 23 1 40 23 24 2 @MOLECULE ZINC40830285 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2993 0.8234 -2.4391 C.3 1 <0> 0.0302 2 O1 -0.2055 -0.4470 -1.7915 O.3 1 <0> -0.3837 3 C2 -1.4403 -0.9122 -1.2428 C.3 1 <0> 0.1066 4 C3 -1.2257 -2.2524 -0.5880 C.ar 1 <0> -0.1200 5 C4 0.0301 -2.8278 -0.5860 C.ar 1 <0> -0.0793 6 C5 0.2277 -4.0577 0.0141 C.ar 1 <0> -0.1346 7 C6 -0.8305 -4.7157 0.6141 C.ar 1 <0> -0.1010 8 C7 -2.0884 -4.1460 0.6156 C.ar 1 <0> -0.1191 9 C8 -2.2890 -2.9077 0.0189 C.ar 1 <0> 0.1526 10 N1 -3.5604 -2.3250 0.0241 N.am 1 <0> -0.6752 11 C9 -4.6579 -3.1015 -0.0714 C.2 1 <0> 0.5924 12 O2 -4.5471 -4.3132 -0.0795 O.2 1 <0> -0.5166 13 C10 -5.9878 -2.4849 -0.1655 C.2 1 <0> -0.2317 14 C11 -6.2703 -1.1507 -0.1749 C.2 1 <0> 0.1131 15 N2 -7.6088 -0.9662 -0.2739 N.pl3 1 <0> -0.5750 16 H1 -8.0479 -0.1017 -0.2996 H 1 <0> 0.4224 17 C12 -8.2592 -2.1815 -0.3337 C.ar 1 <0> 0.0837 18 C13 -7.2801 -3.1864 -0.2749 C.ar 1 <0> -0.0613 19 C14 -7.6520 -4.5274 -0.3214 C.ar 1 <0> -0.0656 20 C15 -8.9843 -4.8624 -0.4287 C.ar 1 <0> -0.1362 21 C16 -9.9525 -3.8710 -0.4902 C.ar 1 <0> -0.0964 22 C17 -9.5990 -2.5400 -0.4373 C.ar 1 <0> -0.1260 23 H2 0.6789 1.1059 -2.8283 H 1 <0> 0.0900 24 H3 -1.0129 0.7607 -3.2606 H 1 <0> 0.0430 25 H4 -0.6353 1.5727 -1.7223 H 1 <0> 0.0428 26 H5 -1.7999 -0.1989 -0.5012 H 1 <0> 0.0574 27 H6 -2.1776 -1.0109 -2.0395 H 1 <0> 0.0618 28 H7 0.8584 -2.3167 -1.0540 H 1 <0> 0.1355 29 H8 1.2104 -4.5056 0.0140 H 1 <0> 0.1246 30 H9 -0.6730 -5.6764 1.0817 H 1 <0> 0.1264 31 H10 -2.9144 -4.6608 1.0836 H 1 <0> 0.1423 32 H11 -3.6523 -1.3621 0.0963 H 1 <0> 0.4042 33 H12 -5.5372 -0.3600 -0.1124 H 1 <0> 0.1778 34 H13 -6.9000 -5.3011 -0.2740 H 1 <0> 0.1343 35 H14 -9.2760 -5.9016 -0.4653 H 1 <0> 0.1277 36 H15 -10.9938 -4.1448 -0.5745 H 1 <0> 0.1293 37 H16 -10.3607 -1.7760 -0.4874 H 1 <0> 0.1235 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 1 7 3 26 1 8 3 27 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 29 1 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 31 1 19 9 10 1 20 10 11 am 21 10 32 1 22 11 12 2 23 11 13 1 24 13 18 1 25 13 14 2 26 14 15 1 27 14 33 1 28 15 16 1 29 15 17 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 19 20 ar 34 19 34 1 35 20 21 ar 36 20 35 1 37 21 22 ar 38 21 36 1 39 22 37 1 @MOLECULE ZINC12923953 34 36 0 0 0 SMALL USER_CHARGES 2-[(2-oxo1H-quinoline-4-carbonyl)amino]benzoic acid @ATOM 1 C1 4.6549 3.8269 0.4751 C.ar 1 <0> -0.1554 2 C2 5.8919 3.2016 0.5563 C.ar 1 <0> -0.0674 3 C3 5.9887 1.8284 0.5079 C.ar 1 <0> -0.1701 4 C4 4.8367 1.0569 0.3754 C.ar 1 <0> 0.1806 5 C5 3.5864 1.6947 0.2935 C.ar 1 <0> -0.1010 6 C6 3.5122 3.0899 0.3452 C.ar 1 <0> -0.0559 7 C7 2.3679 0.8826 0.1544 C.2 1 <0> -0.0364 8 C8 2.4914 -0.4770 0.1147 C.2 1 <0> -0.1477 9 C9 3.8192 -1.0806 0.1996 C.2 1 <0> 0.5377 10 O1 3.9308 -2.2930 0.1596 O.2 1 <0> -0.5219 11 N1 4.9192 -0.3182 0.3262 N.am 1 <0> -0.6289 12 H1 5.7887 -0.7444 0.3839 H 1 <0> 0.4153 13 C10 1.0348 1.5253 0.0655 C.2 1 <0> 0.5538 14 O2 0.9470 2.7352 -0.0011 O.2 1 <0> -0.5226 15 N2 -0.0796 0.7674 0.0585 N.am 1 <0> -0.6301 16 C11 -1.3324 1.3724 0.0648 C.ar 1 <0> 0.1648 17 C12 -1.5359 2.5632 -0.6205 C.ar 1 <0> -0.1369 18 C13 -2.7807 3.1591 -0.6168 C.ar 1 <0> -0.1073 19 C14 -3.8327 2.5824 0.0770 C.ar 1 <0> -0.1504 20 C15 -3.6487 1.4041 0.7670 C.ar 1 <0> -0.0618 21 C16 -2.3956 0.7856 0.7685 C.ar 1 <0> -0.1384 22 C17 -2.1916 -0.4746 1.5048 C.2 1 <0> 0.4954 23 O3 -1.1268 -1.0555 1.4317 O.co2 1 <0> -0.6347 24 H2 4.5956 4.9045 0.5152 H 1 <0> 0.1286 25 H3 6.7867 3.7976 0.6587 H 1 <0> 0.1289 26 H4 6.9555 1.3513 0.5718 H 1 <0> 0.1322 27 H5 2.5537 3.5838 0.2823 H 1 <0> 0.1715 28 H6 1.6151 -1.1007 0.0176 H 1 <0> 0.1682 29 H7 -0.0082 -0.1999 0.0451 H 1 <0> 0.4267 30 H8 -0.7202 3.0211 -1.1602 H 1 <0> 0.1352 31 H9 -2.9350 4.0828 -1.1547 H 1 <0> 0.1187 32 H10 -4.8017 3.0593 0.0771 H 1 <0> 0.1180 33 H11 -4.4719 0.9591 1.3063 H 1 <0> 0.1342 34 O4 -3.1859 -0.9828 2.2591 O.co2 1 <0> -0.7432 @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 8 28 1 17 9 10 2 18 9 11 am 19 11 12 1 20 13 14 2 21 13 15 am 22 15 16 1 23 15 29 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 30 1 28 18 19 ar 29 18 31 1 30 19 20 ar 31 19 32 1 32 20 21 ar 33 20 33 1 34 21 22 1 35 22 23 2 36 22 34 1 @MOLECULE ZINC41055806 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8039 0.3551 -3.2597 C.3 1 <0> 0.0351 2 O1 -0.5811 -0.7955 -2.4420 O.3 1 <0> -0.3493 3 C2 -1.6020 -1.1965 -1.6590 C.2 1 <0> 0.5054 4 O2 -2.6525 -0.5859 -1.6703 O.2 1 <0> -0.4938 5 C3 -1.4443 -2.3756 -0.7892 C.ar 1 <0> -0.1607 6 C4 -0.2907 -3.1602 -0.8706 C.ar 1 <0> -0.0439 7 C5 -0.1495 -4.2611 -0.0545 C.ar 1 <0> -0.1501 8 C6 -1.1463 -4.5960 0.8482 C.ar 1 <0> -0.0628 9 C7 -2.2913 -3.8311 0.9404 C.ar 1 <0> -0.1349 10 C8 -2.4492 -2.7142 0.1302 C.ar 1 <0> 0.2163 11 N1 -3.6001 -1.9379 0.2258 N.am 1 <0> -0.6542 12 C9 -4.7975 -2.5280 0.4114 C.2 1 <0> 0.5912 13 O3 -4.8634 -3.7312 0.5774 O.2 1 <0> -0.5403 14 C10 -6.0247 -1.7171 0.4133 C.2 1 <0> -0.3460 15 C11 -7.2623 -2.3178 0.5190 C.2 1 <0> 0.2591 16 N2 -8.4005 -1.6116 0.5241 N.pl3 1 <0> -0.5888 17 C12 -8.4271 -0.2375 0.4244 C.ar 1 <0> 0.1770 18 C13 -9.6387 0.4493 0.4347 C.ar 1 <0> -0.1137 19 C14 -9.6519 1.8229 0.3348 C.ar 1 <0> -0.1213 20 C15 -8.4673 2.5373 0.2232 C.ar 1 <0> -0.1030 21 C16 -7.2577 1.8790 0.2110 C.ar 1 <0> -0.0264 22 C17 -7.2291 0.4879 0.3115 C.ar 1 <0> -0.1530 23 C18 -5.9528 -0.2510 0.3085 C.2 1 <0> 0.4312 24 O4 -4.8842 0.3276 0.2180 O.2 1 <0> -0.4601 25 C19 -10.9673 2.5583 0.3462 C.3 1 <0> 0.5085 26 F1 -11.3092 2.8820 1.6636 F 1 <0> -0.1703 27 F2 -10.8523 3.7313 -0.4075 F 1 <0> -0.1700 28 F3 -11.9615 1.7442 -0.2069 F 1 <0> -0.1734 29 H1 0.0948 0.5693 -3.8381 H 1 <0> 0.1036 30 H2 -1.6354 0.1634 -3.9379 H 1 <0> 0.0607 31 H3 -1.0410 1.2102 -2.6267 H 1 <0> 0.0623 32 H4 0.4891 -2.9039 -1.5726 H 1 <0> 0.1416 33 H5 0.7425 -4.8667 -0.1189 H 1 <0> 0.1338 34 H6 -1.0264 -5.4612 1.4834 H 1 <0> 0.1341 35 H7 -3.0634 -4.0988 1.6465 H 1 <0> 0.1457 36 H8 -3.5406 -0.9720 0.1589 H 1 <0> 0.4322 37 H9 -7.3151 -3.3935 0.6001 H 1 <0> 0.1886 38 H10 -10.5675 -0.0951 0.5207 H 1 <0> 0.1519 39 H11 -8.4941 3.6141 0.1453 H 1 <0> 0.1502 40 H12 -6.3368 2.4363 0.1238 H 1 <0> 0.1574 41 H13 -9.2420 -2.0879 0.6010 H 1 <0> 0.4299 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 32 1 12 7 8 ar 13 7 33 1 14 8 9 ar 15 8 34 1 16 9 10 ar 17 9 35 1 18 10 11 1 19 11 12 am 20 11 36 1 21 12 13 2 22 12 14 1 23 14 23 1 24 14 15 2 25 15 16 1 26 15 37 1 27 16 17 1 28 16 41 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 38 1 33 19 20 ar 34 19 25 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 1 40 23 24 2 41 25 26 1 42 25 27 1 43 25 28 1 @MOLECULE ZINC40176983 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2422 1.3201 -0.0315 C.ar 1 <0> -0.1632 2 C2 0.8422 1.9107 -0.6615 C.ar 1 <0> -0.1096 3 C3 2.0730 1.2868 -0.6666 C.ar 1 <0> -0.1550 4 C4 2.2335 0.0588 -0.0378 C.ar 1 <0> 0.1771 5 C5 1.1373 -0.5426 0.6019 C.ar 1 <0> -0.1697 6 C6 -0.1036 0.1029 0.5975 C.ar 1 <0> -0.0671 7 C7 1.2929 -1.8435 1.2714 C.2 1 <0> 0.5207 8 O1 0.3162 -2.4094 1.7432 O.co2 1 <0> -0.6851 9 O2 2.3991 -2.3592 1.3564 O.co2 1 <0> -0.6705 10 N1 3.4728 -0.5721 -0.0421 N.am 1 <0> -0.6257 11 C8 4.5991 0.1560 -0.1752 C.2 1 <0> 0.5718 12 O3 4.5400 1.3709 -0.1883 O.2 1 <0> -0.5576 13 C9 5.8999 -0.5184 -0.3045 C.2 1 <0> -0.3134 14 C10 7.0465 0.2098 -0.5469 C.2 1 <0> 0.2318 15 N2 8.2477 -0.3700 -0.6705 N.pl3 1 <0> -0.6017 16 C11 8.4339 -1.7315 -0.5662 C.ar 1 <0> 0.2324 17 C12 7.3405 -2.5794 -0.3197 C.ar 1 <0> -0.1807 18 C13 6.0009 -1.9805 -0.1715 C.2 1 <0> 0.4145 19 O4 5.0187 -2.6677 0.0476 O.2 1 <0> -0.4216 20 C14 7.5306 -3.9569 -0.2140 C.ar 1 <0> 0.0079 21 C15 8.7966 -4.4818 -0.3526 C.ar 1 <0> -0.1569 22 C16 9.8776 -3.6468 -0.5960 C.ar 1 <0> -0.0115 23 C17 9.7045 -2.2841 -0.7028 C.ar 1 <0> -0.2446 24 C18 10.8900 -1.3921 -0.9678 C.3 1 <0> 0.5106 25 F1 12.0476 -2.1717 -1.0653 F 1 <0> -0.1691 26 F2 10.6927 -0.6983 -2.1665 F 1 <0> -0.1759 27 F3 11.0301 -0.4784 0.0823 F 1 <0> -0.1755 28 H1 -1.1999 1.8193 -0.0302 H 1 <0> 0.1124 29 H2 0.7229 2.8656 -1.1519 H 1 <0> 0.1134 30 H3 2.9123 1.7537 -1.1604 H 1 <0> 0.1382 31 H4 -0.9518 -0.3525 1.0871 H 1 <0> 0.1272 32 H5 3.5266 -1.5361 0.0507 H 1 <0> 0.4398 33 H6 6.9730 1.2832 -0.6405 H 1 <0> 0.1862 34 H7 6.6902 -4.6082 -0.0242 H 1 <0> 0.1563 35 H8 8.9485 -5.5479 -0.2711 H 1 <0> 0.1466 36 H9 10.8657 -4.0696 -0.7025 H 1 <0> 0.1478 37 H10 9.0193 0.1924 -0.8410 H 1 <0> 0.4197 @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 10 1 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 9 1 15 10 11 am 16 10 32 1 17 11 12 2 18 11 13 1 19 13 18 1 20 13 14 2 21 14 15 1 22 14 33 1 23 15 16 1 24 15 37 1 25 16 23 ar 26 16 17 ar 27 17 18 1 28 17 20 ar 29 18 19 2 30 20 21 ar 31 20 34 1 32 21 22 ar 33 21 35 1 34 22 23 ar 35 22 36 1 36 23 24 1 37 24 25 1 38 24 26 1 39 24 27 1 @MOLECULE ZINC40176983 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2348 1.3009 -0.0104 C.ar 1 <0> -0.1803 2 C2 0.8345 1.9066 -0.6518 C.ar 1 <0> -0.1064 3 C3 2.0746 1.3016 -0.6672 C.ar 1 <0> -0.1600 4 C4 2.2597 0.0773 -0.0379 C.ar 1 <0> 0.2043 5 C5 1.1787 -0.5396 0.6130 C.ar 1 <0> -0.1874 6 C6 -0.0718 0.0871 0.6194 C.ar 1 <0> -0.0659 7 C7 1.3604 -1.8366 1.2833 C.2 1 <0> 0.5284 8 O1 0.3969 -2.4164 1.7653 O.co2 1 <0> -0.6923 9 O2 2.4750 -2.3354 1.3588 O.co2 1 <0> -0.6830 10 N1 3.5084 -0.5345 -0.0526 N.am 1 <0> -0.6576 11 C8 4.6221 0.2104 -0.1977 C.2 1 <0> 0.5702 12 O3 4.5443 1.4239 -0.2135 O.2 1 <0> -0.5253 13 C9 5.9338 -0.4453 -0.3373 C.ar 1 <0> -0.3777 14 C10 6.0312 -1.8468 -0.3259 C.ar 1 <0> 0.2309 15 N2 7.1826 -2.4553 -0.4483 N.ar 1 <0> -0.5869 16 C11 8.3306 -1.7785 -0.5911 C.ar 1 <0> 0.2251 17 C12 8.3253 -0.3630 -0.6133 C.ar 1 <0> -0.2024 18 C13 7.0949 0.3215 -0.4885 C.ar 1 <0> 0.3548 19 O4 7.0419 1.6728 -0.5095 O.3 1 <0> -0.6214 20 C14 9.5325 0.3344 -0.7642 C.ar 1 <0> 0.0007 21 C15 10.7000 -0.3581 -0.8880 C.ar 1 <0> -0.2079 22 C16 10.7083 -1.7498 -0.8665 C.ar 1 <0> -0.0350 23 C17 9.5529 -2.4571 -0.7211 C.ar 1 <0> -0.2188 24 C18 9.5868 -3.9635 -0.7002 C.3 1 <0> 0.5251 25 F1 10.9072 -4.4024 -0.8454 F 1 <0> -0.1973 26 F2 9.0733 -4.4247 0.5167 F 1 <0> -0.1741 27 F3 8.8113 -4.4620 -1.7525 F 1 <0> -0.1756 28 H1 -1.1999 1.7856 -0.0008 H 1 <0> 0.1057 29 H2 0.6960 2.8584 -1.1431 H 1 <0> 0.1086 30 H3 2.9021 1.7803 -1.1696 H 1 <0> 0.1410 31 H4 -0.9082 -0.3801 1.1179 H 1 <0> 0.1212 32 H5 3.5778 -1.4974 0.0417 H 1 <0> 0.4214 33 H6 5.1334 -2.4363 -0.2129 H 1 <0> 0.1458 34 H7 9.5371 1.4142 -0.7825 H 1 <0> 0.1286 35 H8 11.6295 0.1794 -1.0045 H 1 <0> 0.1189 36 H9 11.6454 -2.2773 -0.9667 H 1 <0> 0.1244 @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 10 1 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 9 1 15 10 11 am 16 10 32 1 17 11 12 2 18 11 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 33 1 23 15 16 ar 24 16 23 ar 25 16 17 ar 26 17 18 ar 27 17 20 ar 28 18 19 1 29 20 21 ar 30 20 34 1 31 21 22 ar 32 21 35 1 33 22 23 ar 34 22 36 1 35 23 24 1 36 24 25 1 37 24 26 1 38 24 27 1 @MOLECULE ZINC00445834 38 40 0 0 0 SMALL USER_CHARGES methyl 2-[(2-oxo-1H-quinolin-4-yl)carbonylamino]benzoate @ATOM 1 C1 -2.9141 -2.2270 2.9561 C.3 1 <0> 0.0357 2 O1 -3.1857 -0.9826 2.2589 O.3 1 <0> -0.3496 3 C2 -2.1914 -0.4744 1.5046 C.2 1 <0> 0.5168 4 O2 -1.1265 -1.0552 1.4315 O.2 1 <0> -0.5154 5 C3 -2.3954 0.7859 0.7683 C.ar 1 <0> -0.1602 6 C4 -3.6485 1.4042 0.7667 C.ar 1 <0> -0.0410 7 C5 -3.8326 2.5826 0.0768 C.ar 1 <0> -0.1448 8 C6 -2.7806 3.1593 -0.6170 C.ar 1 <0> -0.0591 9 C7 -1.5357 2.5635 -0.6206 C.ar 1 <0> -0.1343 10 C8 -1.3322 1.3727 0.0647 C.ar 1 <0> 0.2101 11 N1 -0.0794 0.7678 0.0584 N.am 1 <0> -0.6548 12 C9 1.0350 1.5257 0.0654 C.2 1 <0> 0.5641 13 O3 0.9472 2.7357 -0.0011 O.2 1 <0> -0.4987 14 C10 2.3681 0.8831 0.1544 C.2 1 <0> -0.0372 15 C11 2.4917 -0.4765 0.1147 C.2 1 <0> -0.1477 16 C12 3.8194 -1.0802 0.2009 C.2 1 <0> 0.5361 17 O4 3.9308 -2.2926 0.1617 O.2 1 <0> -0.5206 18 N2 4.9196 -0.3179 0.3273 N.am 1 <0> -0.6290 19 H1 5.8159 -0.7573 0.3871 H 1 <0> 0.4253 20 C13 4.8371 1.0573 0.3761 C.ar 1 <0> 0.1852 21 C14 3.5866 1.6953 0.2936 C.ar 1 <0> -0.1097 22 C15 3.5124 3.0902 0.3449 C.ar 1 <0> -0.0586 23 C16 4.6555 3.8273 0.4748 C.ar 1 <0> -0.1509 24 C17 5.8920 3.2022 0.5570 C.ar 1 <0> -0.0597 25 C18 5.9888 1.8286 0.5087 C.ar 1 <0> -0.1671 26 H2 -2.0734 -2.0867 3.6356 H 1 <0> 0.0660 27 H3 -3.7951 -2.5246 3.5247 H 1 <0> 0.1059 28 H4 -2.6699 -3.0037 2.2314 H 1 <0> 0.0669 29 H5 -4.4717 0.9593 1.3060 H 1 <0> 0.1442 30 H6 -4.8016 3.0594 0.0768 H 1 <0> 0.1365 31 H7 -2.9349 4.0831 -1.1548 H 1 <0> 0.1372 32 H8 -0.7200 3.0215 -1.1603 H 1 <0> 0.1514 33 H9 -0.0079 -0.1995 0.0450 H 1 <0> 0.4255 34 H10 1.6154 -1.1002 0.0177 H 1 <0> 0.1613 35 H11 2.5541 3.5840 0.2815 H 1 <0> 0.1682 36 H12 4.5963 4.9049 0.5142 H 1 <0> 0.1320 37 H13 6.7868 3.7981 0.6602 H 1 <0> 0.1336 38 H14 6.9556 1.3514 0.5731 H 1 <0> 0.1364 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 29 1 12 7 8 ar 13 7 30 1 14 8 9 ar 15 8 31 1 16 9 10 ar 17 9 32 1 18 10 11 1 19 11 12 am 20 11 33 1 21 12 13 2 22 12 14 1 23 14 21 1 24 14 15 2 25 15 16 1 26 15 34 1 27 16 17 2 28 16 18 am 29 18 19 1 30 18 20 1 31 20 25 ar 32 20 21 ar 33 21 22 ar 34 22 23 ar 35 22 35 1 36 23 24 ar 37 23 36 1 38 24 25 ar 39 24 37 1 40 25 38 1 @MOLECULE ZINC12990867 33 35 0 0 0 SMALL USER_CHARGES 2-(quinoline-5-carbonylamino)benzoic acid @ATOM 1 C1 0.1468 5.2222 -0.0707 C.ar 1 <0> -0.1502 2 C2 1.1464 5.5546 0.8300 C.ar 1 <0> -0.1086 3 C3 2.2887 4.7857 0.9212 C.ar 1 <0> -0.1330 4 C4 2.4436 3.6702 0.1085 C.ar 1 <0> 0.1660 5 C5 1.4331 3.3304 -0.8044 C.ar 1 <0> -0.1381 6 C6 0.2848 4.1224 -0.8889 C.ar 1 <0> -0.0632 7 C7 1.5848 2.1493 -1.6726 C.2 1 <0> 0.4944 8 O1 2.6163 1.5075 -1.6506 O.co2 1 <0> -0.6341 9 N1 3.5943 2.8932 0.1991 N.am 1 <0> -0.6334 10 C8 4.7959 3.4840 0.3526 C.2 1 <0> 0.5600 11 O2 4.8656 4.6869 0.5161 O.2 1 <0> -0.5357 12 C9 6.0265 2.6714 0.3225 C.ar 1 <0> -0.1089 13 C10 5.9533 1.2911 0.2044 C.ar 1 <0> -0.0624 14 C11 7.1109 0.5230 0.1699 C.ar 1 <0> -0.1070 15 C12 8.3426 1.0973 0.2622 C.ar 1 <0> -0.0705 16 C13 8.4652 2.4933 0.3891 C.ar 1 <0> 0.1158 17 C14 7.2964 3.2905 0.4196 C.ar 1 <0> -0.0638 18 C15 7.4224 4.6836 0.5466 C.ar 1 <0> -0.0595 19 C16 8.6797 5.2123 0.6357 C.ar 1 <0> -0.1832 20 C17 9.7902 4.3715 0.5993 C.ar 1 <0> 0.1274 21 N2 9.6667 3.0721 0.4812 N.ar 1 <0> -0.4790 22 H1 -0.7431 5.8309 -0.1343 H 1 <0> 0.1178 23 H2 1.0307 6.4211 1.4642 H 1 <0> 0.1181 24 H3 3.0633 5.0519 1.6252 H 1 <0> 0.1297 25 H4 -0.4952 3.8704 -1.5921 H 1 <0> 0.1337 26 H5 3.5317 1.9264 0.1517 H 1 <0> 0.4220 27 H6 4.9890 0.8100 0.1342 H 1 <0> 0.1419 28 H7 7.0323 -0.5497 0.0732 H 1 <0> 0.1390 29 H8 9.2279 0.4792 0.2375 H 1 <0> 0.1384 30 H9 6.5499 5.3196 0.5726 H 1 <0> 0.1796 31 H10 8.8121 6.2796 0.7345 H 1 <0> 0.1363 32 H11 10.7783 4.8017 0.6707 H 1 <0> 0.1569 33 O3 0.5794 1.7810 -2.4909 O.co2 1 <0> -0.7464 @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 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 8 2 14 7 33 1 15 9 10 am 16 9 26 1 17 10 11 2 18 10 12 1 19 12 17 ar 20 12 13 ar 21 13 14 ar 22 13 27 1 23 14 15 ar 24 14 28 1 25 15 16 ar 26 15 29 1 27 16 21 ar 28 16 17 ar 29 17 18 ar 30 18 19 ar 31 18 30 1 32 19 20 ar 33 19 31 1 34 20 21 ar 35 20 32 1 @MOLECULE ZINC62141624 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0009 1.5246 -0.0066 C.3 1 <0> -0.1059 2 C2 0.0093 0.0176 -0.0010 C.2 1 <0> 0.1527 3 C3 0.0058 -0.7712 -1.1140 C.2 1 <0> -0.2351 4 C4 0.0174 -2.1666 -0.6374 C.ar 1 <0> -0.0419 5 C5 0.0196 -3.4058 -1.2733 C.ar 1 <0> -0.1121 6 C6 0.0314 -4.5603 -0.5182 C.ar 1 <0> 0.0868 7 C7 0.0406 -4.4890 0.8694 C.ar 1 <0> -0.1317 8 C8 0.0386 -3.2690 1.5091 C.ar 1 <0> -0.0886 9 C9 0.0272 -2.0940 0.7644 C.ar 1 <0> 0.0822 10 N1 0.0273 -0.7573 1.1097 N.pl3 1 <0> -0.5735 11 H1 0.0366 -0.4207 2.0193 H 1 <0> 0.4230 12 F1 0.0336 -5.7647 -1.1302 F 1 <0> -0.1373 13 C10 -0.0074 -0.3198 -2.5114 C.2 1 <0> 0.6001 14 O1 1.0408 -0.1267 -3.0983 O.2 1 <0> -0.5059 15 N2 -1.1806 -0.1193 -3.1437 N.am 1 <0> -0.6565 16 C11 -1.1963 0.4179 -4.4273 C.ar 1 <0> 0.2218 17 C12 -0.1456 1.2143 -4.8635 C.ar 1 <0> -0.1508 18 C13 -0.1634 1.7464 -6.1367 C.ar 1 <0> -0.0548 19 C14 -1.2261 1.4914 -6.9890 C.ar 1 <0> -0.1553 20 C15 -2.2775 0.7037 -6.5742 C.ar 1 <0> -0.0371 21 C16 -2.2713 0.1528 -5.2898 C.ar 1 <0> -0.1733 22 C17 -3.3894 -0.6961 -4.8418 C.2 1 <0> 0.5174 23 O2 -3.4274 -1.0954 -3.6947 O.2 1 <0> -0.5145 24 O3 -4.3698 -1.0297 -5.7041 O.3 1 <0> -0.3444 25 C18 -5.4225 -1.8553 -5.2019 C.3 1 <0> 0.0335 26 H2 1.0265 1.8936 -0.0202 H 1 <0> 0.0920 27 H3 -0.5255 1.8817 -0.8917 H 1 <0> 0.0873 28 H4 -0.5043 1.8884 0.8881 H 1 <0> 0.0814 29 H5 0.0117 -3.4626 -2.3518 H 1 <0> 0.1343 30 H6 0.0491 -5.3985 1.4518 H 1 <0> 0.1433 31 H7 0.0454 -3.2248 2.5881 H 1 <0> 0.1362 32 H8 -2.0141 -0.3494 -2.7040 H 1 <0> 0.4277 33 H9 0.6863 1.4178 -4.2055 H 1 <0> 0.1556 34 H10 0.6558 2.3657 -6.4710 H 1 <0> 0.1351 35 H11 -1.2302 1.9127 -7.9835 H 1 <0> 0.1343 36 H12 -3.1032 0.5084 -7.2423 H 1 <0> 0.1422 37 H13 -6.1435 -2.0481 -5.9963 H 1 <0> 0.1057 38 H14 -5.0073 -2.8000 -4.8508 H 1 <0> 0.0632 39 H15 -5.9196 -1.3474 -4.3754 H 1 <0> 0.0630 @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 3 13 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 12 1 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 31 1 19 9 10 1 20 10 11 1 21 13 14 2 22 13 15 am 23 15 16 1 24 15 32 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 33 1 29 18 19 ar 30 18 34 1 31 19 20 ar 32 19 35 1 33 20 21 ar 34 20 36 1 35 21 22 1 36 22 23 2 37 22 24 1 38 24 25 1 39 25 37 1 40 25 38 1 41 25 39 1