@MOLECULE ZINC95372447 53 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5315 1.6194 -0.4603 C.ar 1 <0> 0.0286 2 C2 1.7226 2.1889 -0.8907 C.ar 1 <0> -0.1318 3 C3 2.8358 1.3749 -1.0792 C.ar 1 <0> 0.1435 4 N1 2.7648 0.0669 -0.8516 N.ar 1 <0> -0.4667 5 C4 1.6467 -0.5028 -0.4425 C.ar 1 <0> 0.4426 6 C5 0.4942 0.2565 -0.2332 C.ar 1 <0> -0.2040 7 N2 1.6165 -1.8739 -0.2175 N.pl3 1 <0> -0.6226 8 C6 2.7365 -2.8295 -0.3797 C.3 1 <0> 0.0678 9 C7 2.0531 -4.0767 -0.9945 C.3 1 <0> -0.0585 10 H1 1.9157 -3.9514 -2.0685 H 1 <0> 0.1475 11 C8 0.6882 -4.1141 -0.2684 C.3 1 <0> 0.0248 12 H2 -0.1061 -4.4156 -0.9513 H 1 <0> 0.1694 13 C9 0.4648 -2.6741 0.2376 C.3 1 <0> 0.1498 14 H3 -0.4627 -2.2692 -0.1674 H 1 <0> 0.1351 15 C10 0.4352 -2.6864 1.7709 C.3 1 <0> -0.1160 16 C11 -0.7018 -3.6112 2.2253 C.3 1 <0> -0.1322 17 C12 -0.4546 -5.0115 1.6598 C.3 1 <0> -0.0116 18 N3 0.7764 -5.0371 0.8657 N.4 1 <0> -0.3708 19 C13 1.9215 -4.7013 1.7150 C.3 1 <0> -0.0480 20 C14 1.7621 -3.2654 2.2785 C.3 1 <0> -0.1381 21 C15 2.8515 -5.3211 -0.7024 C.ar 1 <0> -0.1077 22 C16 2.2682 -6.5656 -0.8513 C.ar 1 <0> -0.1525 23 C17 2.9966 -7.7100 -0.5850 C.ar 1 <0> -0.0787 24 C18 4.3139 -7.6119 -0.1674 C.ar 1 <0> 0.0557 25 C19 4.9015 -6.3582 -0.0173 C.ar 1 <0> 0.0683 26 C20 4.1672 -5.2157 -0.2916 C.ar 1 <0> -0.1110 27 O1 6.1903 -6.5274 0.3992 O.3 1 <0> -0.2941 28 C21 6.2600 -7.8776 0.8947 C.3 1 <0> 0.2097 29 O2 5.2346 -8.5666 0.1551 O.3 1 <0> -0.2948 30 C22 4.1097 1.9707 -1.5374 C.2 1 <0> 0.5151 31 O3 5.0910 1.2611 -1.7048 O.co2 1 <0> -0.6422 32 O4 4.1813 3.1726 -1.7488 O.co2 1 <0> -0.6022 33 H4 -0.3458 2.2291 -0.3021 H 1 <0> 0.1749 34 H5 1.7843 3.2508 -1.0774 H 1 <0> 0.1882 35 H6 -0.4171 -0.2161 0.1024 H 1 <0> 0.1691 36 H7 3.4887 -2.4288 -1.0593 H 1 <0> 0.1097 37 H8 3.1793 -3.0707 0.5867 H 1 <0> 0.1112 38 H9 0.2938 -1.6756 2.1535 H 1 <0> 0.1263 39 H10 -0.7236 -3.6556 3.3142 H 1 <0> 0.1108 40 H11 -1.6531 -3.2301 1.8541 H 1 <0> 0.1076 41 H12 -0.3718 -5.7235 2.4809 H 1 <0> 0.1370 42 H13 -1.2901 -5.2957 1.0201 H 1 <0> 0.1338 43 H14 1.9870 -5.4178 2.5338 H 1 <0> 0.1363 44 H15 2.8359 -4.7462 1.1235 H 1 <0> 0.1454 45 H16 2.5871 -2.6379 1.9412 H 1 <0> 0.1008 46 H17 1.7512 -3.3030 3.3678 H 1 <0> 0.1091 47 H18 1.2411 -6.6440 -1.1760 H 1 <0> 0.1474 48 H19 2.5384 -8.6809 -0.7022 H 1 <0> 0.1542 49 H20 4.6217 -4.2423 -0.1804 H 1 <0> 0.1495 50 H21 7.2384 -8.3114 0.6881 H 1 <0> 0.1476 51 H22 6.0456 -7.9051 1.9631 H 1 <0> 0.0990 52 H23 0.9180 -5.9696 0.5072 H 1 <0> 0.4260 53 H24 3.5529 -0.4815 -0.9898 H 1 <0> 0.4415 @BOND 1 1 6 ar 2 1 2 ar 3 1 33 1 4 2 3 ar 5 2 34 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 53 1 10 5 6 ar 11 5 7 1 12 6 35 1 13 7 13 1 14 7 8 1 15 8 9 1 16 8 36 1 17 8 37 1 18 9 10 1 19 9 11 1 20 9 21 1 21 11 12 1 22 11 18 1 23 11 13 1 24 13 14 1 25 13 15 1 26 15 20 1 27 15 16 1 28 15 38 1 29 16 17 1 30 16 39 1 31 16 40 1 32 17 18 1 33 17 41 1 34 17 42 1 35 18 19 1 36 18 52 1 37 19 20 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 21 26 ar 43 21 22 ar 44 22 23 ar 45 22 47 1 46 23 24 ar 47 23 48 1 48 24 29 1 49 24 25 ar 50 25 26 ar 51 25 27 1 52 26 49 1 53 27 28 1 54 28 29 1 55 28 50 1 56 28 51 1 57 30 31 2 58 30 32 1 @MOLECULE ZINC49740994 44 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4178 0.8796 0.6334 C.ar 1 <0> -0.0908 2 C2 1.6972 1.3602 0.7978 C.ar 1 <0> -0.0857 3 C3 2.7880 0.4913 0.6967 C.ar 1 <0> -0.0795 4 C4 2.5777 -0.8647 0.4287 C.ar 1 <0> -0.0879 5 C5 1.2972 -1.3427 0.2648 C.ar 1 <0> -0.0871 6 C6 0.2092 -0.4743 0.3660 C.ar 1 <0> -0.1411 7 C7 -1.1684 -0.9902 0.1898 C.ar 1 <0> 0.1914 8 C8 -1.5046 -1.7804 -0.9060 C.ar 1 <0> -0.1601 9 C9 -2.8074 -2.2529 -1.0419 C.ar 1 <0> 0.2619 10 N1 -3.7345 -1.9964 -0.1208 N.ar 1 <0> -0.4072 11 C10 -3.4629 -1.2334 0.9303 C.ar 1 <0> 0.4917 12 N2 -4.4621 -0.9624 1.8490 N.pl3 1 <0> -0.8182 13 C11 -2.1804 -0.7009 1.1310 C.ar 1 <0> -0.1031 14 C12 -1.9043 0.1258 2.2671 C.1 1 <0> 0.2320 15 N3 -1.6852 0.7817 3.1684 N.1 1 <0> -0.3399 16 C13 -5.0716 -2.5901 -0.2186 C.3 1 <0> 0.0584 17 C14 -5.5564 -2.6301 -1.6645 C.3 1 <0> -0.0949 18 C15 -4.5072 -3.2727 -2.5341 C.ar 1 <0> -0.0448 19 C16 -3.1616 -3.0732 -2.2254 C.ar 1 <0> -0.0937 20 C17 -2.1714 -3.6425 -3.0215 C.ar 1 <0> -0.0452 21 C18 -2.5297 -4.4123 -4.1141 C.ar 1 <0> 0.0402 22 C19 -3.8765 -4.6159 -4.4130 C.ar 1 <0> 0.0856 23 C20 -4.8612 -4.0432 -3.6188 C.ar 1 <0> -0.0952 24 O1 -3.9612 -5.4048 -5.5233 O.3 1 <0> -0.2967 25 C21 -2.6620 -5.3411 -6.1404 C.3 1 <0> 0.2106 26 O2 -1.7732 -5.0707 -5.0404 O.3 1 <0> -0.2953 27 C22 4.1594 1.0049 0.8722 C.2 1 <0> 0.5105 28 O3 4.3428 2.1913 1.1062 O.co2 1 <0> -0.6716 29 O4 5.1132 0.2445 0.7836 O.co2 1 <0> -0.6717 30 H1 -0.4252 1.5497 0.7159 H 1 <0> 0.1183 31 H2 1.8584 2.4079 1.0044 H 1 <0> 0.1410 32 H3 3.4194 -1.5368 0.3501 H 1 <0> 0.1433 33 H4 1.1344 -2.3901 0.0578 H 1 <0> 0.1284 34 H5 -0.7586 -2.0254 -1.6474 H 1 <0> 0.1898 35 H6 -5.3068 -1.4370 1.8010 H 1 <0> 0.4218 36 H7 -5.0407 -3.6058 0.1756 H 1 <0> 0.1278 37 H8 -5.7688 -1.9990 0.3753 H 1 <0> 0.1238 38 H9 -6.4788 -3.2081 -1.7218 H 1 <0> 0.1297 39 H10 -5.7436 -1.6143 -2.0125 H 1 <0> 0.1093 40 H11 -1.1290 -3.4838 -2.7877 H 1 <0> 0.1588 41 H12 -5.9037 -4.2024 -3.8516 H 1 <0> 0.1548 42 H13 -2.4132 -6.2936 -6.6085 H 1 <0> 0.1447 43 H14 -2.6241 -4.5329 -6.8708 H 1 <0> 0.0982 44 H15 -4.3177 -0.2979 2.5407 H 1 <0> 0.4378 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 33 1 12 6 7 1 13 7 13 ar 14 7 8 ar 15 8 9 ar 16 8 34 1 17 9 19 1 18 9 10 ar 19 10 11 ar 20 10 16 1 21 11 12 1 22 11 13 ar 23 12 35 1 24 12 44 1 25 13 14 1 26 14 15 3 27 16 17 1 28 16 36 1 29 16 37 1 30 17 18 1 31 17 38 1 32 17 39 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 40 1 38 21 26 1 39 21 22 ar 40 22 23 ar 41 22 24 1 42 23 41 1 43 24 25 1 44 25 26 1 45 25 42 1 46 25 43 1 47 27 28 2 48 27 29 1 @MOLECULE ZINC95371028 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0717 1.5479 0.0262 C.3 1 <0> -0.1529 2 C2 -0.0266 0.0188 0.0032 C.3 1 <0> -0.0660 3 C3 -1.4532 -0.5348 0.0286 C.3 1 <0> -0.1161 4 C4 -2.1732 -0.0368 1.2839 C.3 1 <0> -0.1411 5 C5 -1.4352 -0.5449 2.5265 C.3 1 <0> 0.1149 6 N1 -0.0258 -0.1394 2.4383 N.pl3 1 <0> -0.5977 7 C6 0.7357 -0.4888 1.2313 C.3 1 <0> 0.1077 8 C7 0.5756 0.5617 3.4765 C.ar 1 <0> 0.4310 9 C8 -0.1965 0.9921 4.5569 C.ar 1 <0> -0.2149 10 C9 0.4086 1.6889 5.5859 C.ar 1 <0> 0.0230 11 C10 1.7724 1.9378 5.5078 C.ar 1 <0> -0.1481 12 C11 2.4843 1.4808 4.4025 C.ar 1 <0> 0.1340 13 N2 1.8714 0.8087 3.4327 N.ar 1 <0> -0.4769 14 C12 3.9374 1.7406 4.3085 C.2 1 <0> 0.5189 15 O1 4.5682 1.3419 3.3402 O.co2 1 <0> -0.6474 16 O2 4.5075 2.3541 5.1990 O.co2 1 <0> -0.6154 17 C13 0.6820 -0.4522 -1.2683 C.3 1 <0> -0.0691 18 C14 -0.0692 0.0461 -2.4760 C.ar 1 <0> -0.0696 19 C15 -1.0796 -0.7215 -3.0249 C.ar 1 <0> -0.1048 20 C16 -1.7720 -0.2685 -4.1323 C.ar 1 <0> -0.0985 21 C17 -1.4540 0.9568 -4.6954 C.ar 1 <0> 0.0306 22 C18 -0.4362 1.7300 -4.1425 C.ar 1 <0> 0.0353 23 C19 0.2496 1.2722 -3.0291 C.ar 1 <0> -0.0953 24 O3 -0.3172 2.8790 -4.8697 O.3 1 <0> -0.3082 25 C20 -0.9927 2.6181 -6.1142 C.3 1 <0> 0.2129 26 O4 -1.9728 1.6214 -5.7689 O.3 1 <0> -0.3087 27 H1 0.9446 1.9416 0.0110 H 1 <0> 0.0579 28 H2 -0.6142 1.9086 -0.8477 H 1 <0> 0.0709 29 H3 -0.5777 1.8829 0.9317 H 1 <0> 0.0581 30 H4 -1.9903 -0.1951 -0.8569 H 1 <0> 0.0823 31 H5 -1.4199 -1.6242 0.0372 H 1 <0> 0.0716 32 H6 -2.1851 1.0532 1.2882 H 1 <0> 0.0768 33 H7 -3.1964 -0.4123 1.2896 H 1 <0> 0.0877 34 H8 -1.8845 -0.1128 3.4206 H 1 <0> 0.0962 35 H9 -1.5005 -1.6321 2.5711 H 1 <0> 0.0873 36 H10 0.8474 -1.5713 1.1703 H 1 <0> 0.0950 37 H11 1.7187 -0.0196 1.2708 H 1 <0> 0.0816 38 H12 -1.2557 0.7830 4.5883 H 1 <0> 0.1711 39 H13 -0.1672 2.0328 6.4325 H 1 <0> 0.1674 40 H14 2.2748 2.4799 6.2953 H 1 <0> 0.1803 41 H15 1.6984 -0.0587 -1.2849 H 1 <0> 0.0836 42 H16 0.7139 -1.5416 -1.2843 H 1 <0> 0.0852 43 H17 -1.3283 -1.6773 -2.5877 H 1 <0> 0.1381 44 H18 -2.5608 -0.8702 -4.5590 H 1 <0> 0.1366 45 H19 1.0363 1.8717 -2.5955 H 1 <0> 0.1351 46 H20 -1.4785 3.5214 -6.4830 H 1 <0> 0.1339 47 H21 -0.2942 2.2281 -6.8546 H 1 <0> 0.0868 48 H22 2.3878 0.4961 2.6735 H 1 <0> 0.4392 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 1 6 2 3 1 7 2 17 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 8 1 19 7 36 1 20 7 37 1 21 8 13 ar 22 8 9 ar 23 9 10 ar 24 9 38 1 25 10 11 ar 26 10 39 1 27 11 12 ar 28 11 40 1 29 12 13 ar 30 12 14 1 31 13 48 1 32 14 15 2 33 14 16 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 43 1 41 20 21 ar 42 20 44 1 43 21 26 1 44 21 22 ar 45 22 23 ar 46 22 24 1 47 23 45 1 48 24 25 1 49 25 26 1 50 25 46 1 51 25 47 1 @MOLECULE ZINC95371029 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0581 1.5002 0.0505 C.3 1 <0> -0.1546 2 C2 -0.0121 -0.0290 0.0270 C.3 1 <0> -0.0674 3 C3 0.7015 -0.4991 -1.2426 C.3 1 <0> -0.1160 4 C4 2.1168 0.0822 -1.2793 C.3 1 <0> -0.1409 5 C5 2.9040 -0.4241 -0.0665 C.3 1 <0> 0.1155 6 N1 2.1511 -0.1028 1.1536 N.pl3 1 <0> -0.5976 7 C6 0.7510 -0.5365 1.2546 C.3 1 <0> 0.1088 8 C7 2.7521 0.5975 2.1926 C.ar 1 <0> 0.4307 9 C8 4.1157 0.8893 2.1303 C.ar 1 <0> -0.2145 10 C9 4.7065 1.5863 3.1676 C.ar 1 <0> 0.0231 11 C10 3.9171 1.9740 4.2420 C.ar 1 <0> -0.1483 12 C11 2.5632 1.6511 4.2419 C.ar 1 <0> 0.1340 13 N2 2.0261 0.9841 3.2249 N.ar 1 <0> -0.4771 14 C12 1.7128 2.0586 5.3815 C.2 1 <0> 0.5189 15 O1 0.5230 1.7780 5.3873 O.co2 1 <0> -0.6474 16 O2 2.1998 2.6761 6.3175 O.co2 1 <0> -0.6154 17 C13 -1.4381 -0.5831 0.0470 C.3 1 <0> -0.0689 18 C14 -2.1877 -0.0848 -1.1616 C.ar 1 <0> -0.0702 19 C15 -2.8898 1.1044 -1.0959 C.ar 1 <0> -0.1025 20 C16 -3.5785 1.5659 -2.2021 C.ar 1 <0> -0.0975 21 C17 -3.5671 0.8366 -3.3800 C.ar 1 <0> 0.0309 22 C18 -2.8599 -0.3614 -3.4461 C.ar 1 <0> 0.0334 23 C19 -2.1672 -0.8148 -2.3353 C.ar 1 <0> -0.0963 24 O3 -3.0027 -0.8836 -4.6992 O.3 1 <0> -0.3091 25 C20 -4.1352 -0.2037 -5.2723 C.3 1 <0> 0.2131 26 O4 -4.1528 1.0649 -4.5916 O.3 1 <0> -0.3084 27 H1 0.9579 1.8945 0.0350 H 1 <0> 0.0572 28 H2 -0.6011 1.8608 -0.8231 H 1 <0> 0.0728 29 H3 -0.5639 1.8346 0.9563 H 1 <0> 0.0597 30 H4 0.7558 -1.5877 -1.2467 H 1 <0> 0.0710 31 H5 0.1469 -0.1601 -2.1176 H 1 <0> 0.0813 32 H6 2.6163 -0.2340 -2.1950 H 1 <0> 0.0877 33 H7 2.0640 1.1705 -1.2502 H 1 <0> 0.0767 34 H8 3.0357 -1.5035 -0.1410 H 1 <0> 0.0873 35 H9 3.8782 0.0636 -0.0338 H 1 <0> 0.0961 36 H10 0.3047 -0.1229 2.1590 H 1 <0> 0.0812 37 H11 0.7071 -1.6251 1.2878 H 1 <0> 0.0958 38 H12 4.7031 0.5736 1.2808 H 1 <0> 0.1710 39 H13 5.7598 1.8239 3.1430 H 1 <0> 0.1674 40 H14 4.3486 2.5195 5.0683 H 1 <0> 0.1802 41 H15 -1.4048 -1.6725 0.0303 H 1 <0> 0.0828 42 H16 -1.9451 -0.2489 0.9523 H 1 <0> 0.0862 43 H17 -2.9004 1.6739 -0.1783 H 1 <0> 0.1390 44 H18 -4.1261 2.4952 -2.1479 H 1 <0> 0.1371 45 H19 -1.6142 -1.7412 -2.3851 H 1 <0> 0.1345 46 H20 -3.9946 -0.0616 -6.3438 H 1 <0> 0.1336 47 H21 -5.0537 -0.7567 -5.0755 H 1 <0> 0.0864 48 H22 1.0795 0.7730 3.2439 H 1 <0> 0.4389 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 1 6 2 3 1 7 2 17 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 8 1 19 7 36 1 20 7 37 1 21 8 13 ar 22 8 9 ar 23 9 10 ar 24 9 38 1 25 10 11 ar 26 10 39 1 27 11 12 ar 28 11 40 1 29 12 13 ar 30 12 14 1 31 13 48 1 32 14 15 2 33 14 16 1 34 17 18 1 35 17 41 1 36 17 42 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 43 1 41 20 21 ar 42 20 44 1 43 21 26 1 44 21 22 ar 45 22 23 ar 46 22 24 1 47 23 45 1 48 24 25 1 49 25 26 1 50 25 46 1 51 25 47 1 @MOLECULE ZINC72468368 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1475 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0445 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.2609 4 C3 -1.4979 -1.8446 0.0065 C.ar 1 <0> 0.1841 5 C4 -0.3858 -2.6761 -0.0028 C.ar 1 <0> -0.2405 6 C5 -0.5431 -4.0445 -0.0082 C.ar 1 <0> -0.0495 7 C6 -1.8223 -4.6073 -0.0048 C.ar 1 <0> -0.1363 8 C7 -2.9437 -3.7871 0.0040 C.ar 1 <0> 0.0082 9 C8 -2.7876 -2.3997 0.0158 C.ar 1 <0> -0.1801 10 C9 -3.9698 -1.5228 0.0313 C.2 1 <0> 0.5236 11 O2 -5.0922 -2.0094 0.0394 O.co2 1 <0> -0.6917 12 O3 -3.8299 -0.3075 0.0361 O.co2 1 <0> -0.6684 13 C10 -1.9828 -6.0809 -0.0111 C.ar 1 <0> 0.2891 14 C11 -0.8669 -6.9169 0.0904 C.ar 1 <0> -0.2922 15 C12 -1.0659 -8.2854 0.0801 C.ar 1 <0> 0.1879 16 N1 -2.2974 -8.7602 -0.0246 N.ar 1 <0> -0.5840 17 C13 -3.3373 -7.9444 -0.1193 C.ar 1 <0> 0.5692 18 N2 -3.1923 -6.6286 -0.1079 N.ar 1 <0> -0.5645 19 N3 -4.6082 -8.4819 -0.2271 N.pl3 1 <0> -0.7042 20 C14 -4.7906 -9.9355 -0.2354 C.3 1 <0> 0.1489 21 C15 -6.2799 -10.2619 -0.3633 C.3 1 <0> -0.0921 22 C16 -6.4675 -11.7571 -0.3719 C.ar 1 <0> -0.1278 23 C17 -6.4456 -12.4606 -1.5667 C.ar 1 <0> -0.0695 24 C18 -6.6225 -13.8350 -1.5265 C.ar 1 <0> -0.1711 25 C19 -6.8136 -14.4540 -0.3055 C.ar 1 <0> 0.0930 26 N4 -6.8290 -13.7529 0.8111 N.ar 1 <0> -0.4842 27 C20 -6.6579 -12.4452 0.8112 C.ar 1 <0> 0.1054 28 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0691 29 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0668 30 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0669 31 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0545 32 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0546 33 H6 0.6059 -2.2484 -0.0062 H 1 <0> 0.1262 34 H7 0.3262 -4.6854 -0.0154 H 1 <0> 0.1230 35 H8 -3.9326 -4.2212 0.0060 H 1 <0> 0.1459 36 H9 0.1273 -6.5037 0.1744 H 1 <0> 0.1418 37 H10 -0.2256 -8.9596 0.1564 H 1 <0> 0.1630 38 H11 -5.3782 -7.8961 -0.2971 H 1 <0> 0.4154 39 H12 -4.2508 -10.3645 -1.0796 H 1 <0> 0.0654 40 H13 -4.4051 -10.3553 0.6937 H 1 <0> 0.0668 41 H14 -6.8197 -9.8328 0.4808 H 1 <0> 0.0862 42 H15 -6.6654 -9.8420 -1.2924 H 1 <0> 0.0842 43 H16 -6.2946 -11.9499 -2.5063 H 1 <0> 0.1353 44 H17 -6.6116 -14.4147 -2.4377 H 1 <0> 0.1350 45 H18 -6.9521 -15.5244 -0.2656 H 1 <0> 0.1546 46 H19 -6.6715 -11.9052 1.7464 H 1 <0> 0.1560 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 33 1 13 6 7 ar 14 6 34 1 15 7 8 ar 16 7 13 1 17 8 9 ar 18 8 35 1 19 9 10 1 20 10 11 2 21 10 12 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 36 1 26 15 16 ar 27 15 37 1 28 16 17 ar 29 17 18 ar 30 17 19 1 31 19 20 1 32 19 38 1 33 20 21 1 34 20 39 1 35 20 40 1 36 21 22 1 37 21 41 1 38 21 42 1 39 22 27 ar 40 22 23 ar 41 23 24 ar 42 23 43 1 43 24 25 ar 44 24 44 1 45 25 26 ar 46 25 45 1 47 26 27 ar 48 27 46 1 @MOLECULE ZINC92858926 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1486 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1399 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1271 4 N1 -1.4134 -1.9985 0.0048 N.pl3 1 <0> -0.7140 5 C4 -2.6025 -2.7068 0.0124 C.ar 1 <0> 0.4592 6 C5 -2.5748 -4.1134 0.0104 C.ar 1 <0> -0.1515 7 C6 -3.7906 -4.8103 0.0186 C.ar 1 <0> 0.0386 8 C7 -4.9623 -4.0841 0.0283 C.ar 1 <0> -0.2028 9 C8 -4.9219 -2.6911 0.0297 C.ar 1 <0> 0.2453 10 N2 -3.7506 -2.0553 0.0268 N.ar 1 <0> -0.5260 11 C9 -6.3085 -2.1616 0.0407 C.ar 1 <0> -0.0296 12 C10 -6.7890 -0.8506 0.0455 C.ar 1 <0> -0.1005 13 C11 -8.1530 -0.6159 0.0556 C.ar 1 <0> 0.1217 14 C12 -9.0436 -1.6810 0.0614 C.ar 1 <0> -0.1837 15 C13 -8.5701 -2.9800 0.0571 C.ar 1 <0> -0.0656 16 C14 -7.2122 -3.2214 0.0462 C.ar 1 <0> -0.1051 17 C15 -6.4118 -4.5010 0.0387 C.3 1 <0> -0.0266 18 O1 -8.6215 0.6598 0.0602 O.3 1 <0> -0.3151 19 C16 -10.0403 0.8299 0.0706 C.3 1 <0> 0.0260 20 C17 -1.3287 -4.8190 -0.0003 C.1 1 <0> 0.2593 21 N3 -0.3403 -5.3788 -0.0087 N.1 1 <0> -0.4148 22 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0607 23 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0590 24 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0590 25 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0682 26 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0681 27 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0712 28 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0712 29 H8 -0.5669 -2.4720 -0.0058 H 1 <0> 0.4100 30 H9 -3.8091 -5.8902 0.0171 H 1 <0> 0.1484 31 H10 -6.0974 -0.0211 0.0417 H 1 <0> 0.1384 32 H11 -10.1074 -1.4946 0.0696 H 1 <0> 0.1362 33 H12 -9.2646 -3.8070 0.0620 H 1 <0> 0.1341 34 H13 -6.6417 -5.0824 -0.8542 H 1 <0> 0.1027 35 H14 -6.6283 -5.0846 0.9335 H 1 <0> 0.1027 36 H15 -10.2787 1.8935 0.0734 H 1 <0> 0.1024 37 H16 -10.4686 0.3638 -0.8168 H 1 <0> 0.0572 38 H17 -10.4558 0.3620 0.9632 H 1 <0> 0.0572 @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 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 20 1 17 7 8 ar 18 7 30 1 19 8 17 1 20 8 9 ar 21 9 10 ar 22 9 11 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 31 1 27 13 14 ar 28 13 18 1 29 14 15 ar 30 14 32 1 31 15 16 ar 32 15 33 1 33 16 17 1 34 17 34 1 35 17 35 1 36 18 19 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 21 3 @MOLECULE ZINC04089938 48 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9496 1.4973 -0.7582 C.3 1 <0> 0.0327 2 O1 1.6975 0.0963 -0.6329 O.3 1 <0> -0.3472 3 C2 2.0109 -0.6785 -1.6896 C.2 1 <0> 0.4994 4 O2 2.4852 -0.1784 -2.6899 O.2 1 <0> -0.4875 5 C3 1.7780 -2.1356 -1.6318 C.ar 1 <0> -0.0847 6 C4 1.2271 -2.7104 -0.4835 C.ar 1 <0> -0.0571 7 C5 1.0098 -4.0689 -0.4307 C.ar 1 <0> -0.0930 8 C6 1.3395 -4.8718 -1.5235 C.ar 1 <0> -0.0791 9 C7 1.8902 -4.2986 -2.6707 C.ar 1 <0> -0.0856 10 C8 2.1029 -2.9395 -2.7275 C.ar 1 <0> -0.0523 11 C9 1.1053 -6.3335 -1.4657 C.ar 1 <0> 0.1665 12 C10 0.4373 -6.9950 -2.4926 C.ar 1 <0> -0.1641 13 C11 0.2359 -8.3703 -2.4109 C.ar 1 <0> 0.2819 14 N1 0.7054 -9.0771 -1.3844 N.ar 1 <0> -0.4030 15 C12 1.3322 -8.4858 -0.3754 C.ar 1 <0> 0.4950 16 C13 1.5577 -7.1009 -0.3702 C.ar 1 <0> -0.0974 17 C14 2.2300 -6.4762 0.7291 C.1 1 <0> 0.2265 18 N2 2.7633 -5.9806 1.6012 N.1 1 <0> -0.3333 19 N3 1.7763 -9.2501 0.6897 N.pl3 1 <0> -0.8116 20 C15 0.5835 -10.5381 -1.3631 C.3 1 <0> 0.0550 21 C16 -0.7579 -10.9912 -1.9311 C.3 1 <0> -0.0973 22 C17 -0.9816 -10.3513 -3.2766 C.ar 1 <0> -0.0379 23 C18 -0.4984 -9.0616 -3.4981 C.ar 1 <0> -0.1063 24 C19 -0.7051 -8.4406 -4.7269 C.ar 1 <0> -0.0433 25 C20 -1.3847 -9.1123 -5.7278 C.ar 1 <0> 0.0391 26 C21 -1.8578 -10.4049 -5.5041 C.ar 1 <0> 0.0959 27 C22 -1.6530 -11.0194 -4.2758 C.ar 1 <0> -0.0960 28 O3 -2.4814 -10.8419 -6.6366 O.3 1 <0> -0.2930 29 C23 -2.7474 -9.6574 -7.4107 C.3 1 <0> 0.2103 30 O4 -1.7165 -8.7405 -6.9988 O.3 1 <0> -0.2951 31 H1 3.0124 1.6607 -0.9362 H 1 <0> 0.0661 32 H2 1.3755 1.8963 -1.5945 H 1 <0> 0.0664 33 H3 1.6529 2.0034 0.1605 H 1 <0> 0.1096 34 H4 0.9722 -2.0893 0.3624 H 1 <0> 0.1537 35 H5 0.5843 -4.5134 0.4569 H 1 <0> 0.1370 36 H6 2.1454 -4.9207 -3.5158 H 1 <0> 0.1483 37 H7 2.5246 -2.4955 -3.6171 H 1 <0> 0.1550 38 H8 0.0767 -6.4438 -3.3485 H 1 <0> 0.1918 39 H9 1.7557 -10.2183 0.6338 H 1 <0> 0.4259 40 H10 2.1081 -8.8176 1.4920 H 1 <0> 0.4394 41 H11 1.3875 -10.9720 -1.9575 H 1 <0> 0.1326 42 H12 0.6722 -10.8887 -0.3348 H 1 <0> 0.1270 43 H13 -0.7575 -12.0757 -2.0409 H 1 <0> 0.1342 44 H14 -1.5576 -10.6963 -1.2518 H 1 <0> 0.1116 45 H15 -0.3367 -7.4400 -4.8982 H 1 <0> 0.1572 46 H16 -2.0203 -12.0205 -4.1044 H 1 <0> 0.1580 47 H17 -2.6669 -9.8705 -8.4766 H 1 <0> 0.1476 48 H18 -3.7330 -9.2576 -7.1724 H 1 <0> 0.1007 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 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 34 1 12 7 8 ar 13 7 35 1 14 8 9 ar 15 8 11 1 16 9 10 ar 17 9 36 1 18 10 37 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 38 1 23 13 23 1 24 13 14 ar 25 14 15 ar 26 14 20 1 27 15 16 ar 28 15 19 1 29 16 17 1 30 17 18 3 31 19 39 1 32 19 40 1 33 20 21 1 34 20 41 1 35 20 42 1 36 21 22 1 37 21 43 1 38 21 44 1 39 22 27 ar 40 22 23 ar 41 23 24 ar 42 24 25 ar 43 24 45 1 44 25 30 1 45 25 26 ar 46 26 27 ar 47 26 28 1 48 27 46 1 49 28 29 1 50 29 30 1 51 29 47 1 52 29 48 1 @MOLECULE ZINC58244511 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 8.0910 -10.9510 -0.0552 C.ar 1 <0> -0.1094 2 C2 9.2321 -10.1508 -0.0615 C.ar 1 <0> -0.1214 3 C3 9.1352 -8.7934 -0.0611 C.ar 1 <0> -0.0957 4 C4 7.8668 -8.1861 -0.0543 C.ar 1 <0> -0.0615 5 C5 7.7309 -6.7892 -0.0542 C.ar 1 <0> -0.0476 6 C6 6.4672 -6.2290 -0.0477 C.ar 1 <0> -0.0607 7 C7 5.3242 -7.0454 -0.0412 C.ar 1 <0> -0.0959 8 C8 5.4347 -8.3988 -0.0407 C.ar 1 <0> -0.1120 9 C9 6.7061 -9.0003 -0.0478 C.ar 1 <0> -0.0418 10 C10 6.8470 -10.3983 -0.0484 C.ar 1 <0> -0.1125 11 C11 6.3170 -4.7537 -0.0471 C.ar 1 <0> 0.2038 12 C12 5.0436 -4.1901 -0.0348 C.ar 1 <0> -0.1947 13 C13 4.9147 -2.8105 -0.0339 C.ar 1 <0> -0.0424 14 C14 6.0640 -2.0374 -0.0453 C.ar 1 <0> -0.2119 15 C15 7.3057 -2.6636 -0.0573 C.ar 1 <0> 0.3659 16 N1 7.3975 -3.9829 -0.0528 N.ar 1 <0> -0.4722 17 N2 8.4666 -1.8920 -0.0694 N.am 1 <0> -0.6631 18 C16 9.6723 -2.4870 0.0249 C.2 1 <0> 0.5086 19 O1 9.7529 -3.6970 0.0254 O.2 1 <0> -0.4644 20 C17 10.9202 -1.6486 0.1297 C.3 1 <0> -0.1048 21 C18 11.0416 -0.7581 -1.1090 C.3 1 <0> -0.1298 22 C19 12.2924 0.1174 -0.9829 C.3 1 <0> 0.1207 23 N3 13.4547 -0.7498 -0.7469 N.pl3 1 <0> -0.5988 24 C20 13.4062 -1.7091 0.3649 C.3 1 <0> 0.1198 25 C21 12.1430 -2.5640 0.2238 C.3 1 <0> -0.1153 26 C22 14.5753 -0.6648 -1.5578 C.ar 1 <0> 0.4319 27 C23 14.6936 0.3929 -2.4575 C.ar 1 <0> -0.2410 28 C24 15.8018 0.4739 -3.2570 C.ar 1 <0> 0.0168 29 C25 16.7859 -0.5200 -3.1399 C.ar 1 <0> -0.1512 30 C26 16.6013 -1.5508 -2.2171 C.ar 1 <0> 0.2117 31 N4 15.5221 -1.5879 -1.4630 N.ar 1 <0> -0.5404 32 C27 17.9621 -0.4773 -3.9557 C.1 1 <0> 0.2624 33 N5 18.8951 -0.4434 -4.6028 N.1 1 <0> -0.4230 34 H1 8.1952 -12.0259 -0.0603 H 1 <0> 0.1238 35 H2 10.2073 -10.6148 -0.0665 H 1 <0> 0.1243 36 H3 10.0280 -8.1856 -0.0657 H 1 <0> 0.1292 37 H4 8.6065 -6.1571 -0.0588 H 1 <0> 0.1490 38 H5 4.3446 -6.5907 -0.0361 H 1 <0> 0.1277 39 H6 4.5465 -9.0132 -0.0350 H 1 <0> 0.1307 40 H7 5.9722 -11.0316 -0.0439 H 1 <0> 0.1276 41 H8 4.1670 -4.8208 -0.0264 H 1 <0> 0.1391 42 H9 3.9389 -2.3478 -0.0248 H 1 <0> 0.1414 43 H10 5.9965 -0.9595 -0.0453 H 1 <0> 0.1368 44 H11 8.4067 -0.9268 -0.1456 H 1 <0> 0.4167 45 H12 10.8644 -1.0243 1.0215 H 1 <0> 0.1036 46 H13 11.1224 -1.3820 -1.9991 H 1 <0> 0.0781 47 H14 10.1594 -0.1228 -1.1883 H 1 <0> 0.0820 48 H15 12.4382 0.6811 -1.9044 H 1 <0> 0.0934 49 H16 12.1739 0.8055 -0.1460 H 1 <0> 0.0771 50 H17 14.2870 -2.3504 0.3329 H 1 <0> 0.1056 51 H18 13.3786 -1.1699 1.3118 H 1 <0> 0.0678 52 H19 12.0447 -3.2142 1.0931 H 1 <0> 0.0860 53 H20 12.2134 -3.1709 -0.6789 H 1 <0> 0.0777 54 H21 13.9181 1.1416 -2.5235 H 1 <0> 0.1427 55 H22 15.9160 1.2839 -3.9622 H 1 <0> 0.1424 56 H23 17.3512 -2.3217 -2.1178 H 1 <0> 0.1668 @BOND 1 1 10 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 37 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 38 1 16 8 9 ar 17 8 39 1 18 9 10 ar 19 10 40 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 41 1 24 13 14 ar 25 13 42 1 26 14 15 ar 27 14 43 1 28 15 16 ar 29 15 17 1 30 17 18 am 31 17 44 1 32 18 19 2 33 18 20 1 34 20 25 1 35 20 21 1 36 20 45 1 37 21 22 1 38 21 46 1 39 21 47 1 40 22 23 1 41 22 48 1 42 22 49 1 43 23 24 1 44 23 26 1 45 24 25 1 46 24 50 1 47 24 51 1 48 25 52 1 49 25 53 1 50 26 31 ar 51 26 27 ar 52 27 28 ar 53 27 54 1 54 28 29 ar 55 28 55 1 56 29 30 ar 57 29 32 1 58 30 31 ar 59 30 56 1 60 32 33 3 @MOLECULE ZINC77949221 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3770 0.0096 C.ar 1 <0> -0.0773 2 C2 1.1707 2.0858 0.0021 C.ar 1 <0> -0.1140 3 C3 2.3791 1.4145 -0.0130 C.ar 1 <0> -0.0755 4 C4 2.4032 0.0331 -0.0211 C.ar 1 <0> -0.1039 5 C5 1.2136 -0.6802 -0.0135 C.ar 1 <0> 0.1041 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1807 7 O1 1.2347 -2.0390 -0.0215 O.3 1 <0> -0.3099 8 C7 -0.0283 -2.7075 -0.0130 C.3 1 <0> 0.6045 9 F1 -0.7600 -2.3363 -1.1461 F 1 <0> -0.1639 10 F2 0.1765 -4.0914 -0.0228 F 1 <0> -0.1289 11 F3 -0.7378 -2.3493 1.1383 F 1 <0> -0.1640 12 C8 3.6712 2.1901 -0.0212 C.3 1 <0> 0.1602 13 N1 4.1030 2.4341 1.3573 N.am 1 <0> -0.7079 14 C9 5.2415 3.1147 1.5964 C.2 1 <0> 0.5747 15 O2 5.9097 3.5261 0.6685 O.2 1 <0> -0.5236 16 C10 5.6782 3.3614 2.9904 C.ar 1 <0> 0.1108 17 C11 6.8523 4.0702 3.2284 C.ar 1 <0> -0.1278 18 C12 7.2513 4.2952 4.5387 C.ar 1 <0> -0.0458 19 C13 6.4626 3.8037 5.5613 C.ar 1 <0> -0.1419 20 C14 5.2979 3.1015 5.2567 C.ar 1 <0> 0.3668 21 N2 4.9425 2.9087 3.9985 N.ar 1 <0> -0.4885 22 N3 4.5021 2.6051 6.2883 N.am 1 <0> -0.6500 23 C15 4.6201 3.0893 7.5375 C.2 1 <0> 0.5279 24 O3 3.9284 2.6333 8.4232 O.2 1 <0> -0.5121 25 C16 5.5987 4.1884 7.8518 C.3 1 <0> -0.1407 26 C17 6.8563 4.0246 6.9977 C.3 1 <0> -0.0783 27 H1 -0.9594 1.9037 0.0259 H 1 <0> 0.1379 28 H2 1.1540 3.1657 0.0076 H 1 <0> 0.1349 29 H3 3.3475 -0.4909 -0.0336 H 1 <0> 0.1419 30 H4 -0.9255 -0.5572 0.0082 H 1 <0> 0.1361 31 H5 4.4358 1.6168 -0.5454 H 1 <0> 0.0859 32 H6 3.5198 3.1429 -0.5285 H 1 <0> 0.0877 33 H7 3.5696 2.1057 2.0980 H 1 <0> 0.4135 34 H8 7.4446 4.4404 2.4047 H 1 <0> 0.1562 35 H9 8.1577 4.8415 4.7540 H 1 <0> 0.1537 36 H10 3.8572 1.9045 6.1034 H 1 <0> 0.4176 37 H11 5.1397 5.1538 7.6386 H 1 <0> 0.1084 38 H12 5.8687 4.1422 8.9068 H 1 <0> 0.1176 39 H13 7.4276 3.1673 7.3537 H 1 <0> 0.0928 40 H14 7.4666 4.9245 7.0729 H 1 <0> 0.1011 @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 12 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 1 14 8 9 1 15 8 10 1 16 8 11 1 17 12 13 1 18 12 31 1 19 12 32 1 20 13 14 am 21 13 33 1 22 14 15 2 23 14 16 1 24 16 21 ar 25 16 17 ar 26 17 18 ar 27 17 34 1 28 18 19 ar 29 18 35 1 30 19 26 1 31 19 20 ar 32 20 21 ar 33 20 22 1 34 22 23 am 35 22 36 1 36 23 24 2 37 23 25 1 38 25 26 1 39 25 37 1 40 25 38 1 41 26 39 1 42 26 40 1 @MOLECULE ZINC71888359 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0172 1.3805 0.0039 C.ar 1 <0> -0.0415 2 C2 1.1904 2.0604 -0.0039 C.ar 1 <0> -0.1914 3 C3 2.3787 1.3350 -0.0172 C.ar 1 <0> 0.2078 4 N1 2.3606 0.0075 -0.0224 N.ar 1 <0> -0.4721 5 C4 1.2239 -0.6685 -0.0151 C.ar 1 <0> 0.3680 6 C5 0.0018 -0.0042 -0.0018 C.ar 1 <0> -0.2062 7 N2 1.2508 -2.0614 -0.0210 N.am 1 <0> -0.6490 8 C6 2.4252 -2.7123 -0.1374 C.2 1 <0> 0.6038 9 O1 3.4681 -2.0878 -0.1442 O.2 1 <0> -0.4506 10 C7 2.4451 -4.1849 -0.2568 C.2 1 <0> -0.0445 11 C8 3.5771 -5.0155 -0.3796 C.2 1 <0> 0.0461 12 N3 3.1144 -6.2401 -0.4544 N.2 1 <0> -0.2797 13 H1 1.2609 -6.9926 -0.4222 H 1 <0> 0.4749 14 N4 1.8313 -6.2088 -0.3880 N.pl3 1 <0> -0.2269 15 N5 1.4031 -5.0025 -0.2652 N.2 1 <0> -0.2452 16 C9 3.6766 2.0519 -0.0262 C.ar 1 <0> -0.0525 17 C10 3.7051 3.4456 -0.0156 C.ar 1 <0> -0.0912 18 C11 4.9132 4.1103 -0.0253 C.ar 1 <0> -0.1196 19 C12 6.1041 3.3964 -0.0455 C.ar 1 <0> 0.0633 20 C13 6.0816 2.0053 -0.0537 C.ar 1 <0> 0.0428 21 C14 4.8709 1.3338 -0.0395 C.ar 1 <0> -0.0648 22 O2 7.2399 1.2901 -0.0655 O.3 1 <0> -0.3034 23 C15 8.4266 1.9931 -0.4492 C.3 1 <0> 0.0197 24 C16 8.4557 3.3316 0.3009 C.3 1 <0> 0.0195 25 O3 7.2850 4.0728 -0.0592 O.3 1 <0> -0.3063 26 H2 -0.9532 1.9191 0.0187 H 1 <0> 0.1431 27 H3 1.2094 3.1402 -0.0001 H 1 <0> 0.1409 28 H4 -0.9227 -0.5625 0.0044 H 1 <0> 0.1389 29 H5 0.4242 -2.5628 0.0588 H 1 <0> 0.4246 30 H6 4.6118 -4.7070 -0.4071 H 1 <0> 0.2129 31 H7 2.7811 4.0045 -0.0000 H 1 <0> 0.1381 32 H8 4.9333 5.1901 -0.0177 H 1 <0> 0.1395 33 H9 4.8520 0.2540 -0.0433 H 1 <0> 0.1564 34 H10 9.3046 1.4041 -0.1844 H 1 <0> 0.1235 35 H11 8.4152 2.1742 -1.5240 H 1 <0> 0.0781 36 H12 8.4599 3.1506 1.3758 H 1 <0> 0.0792 37 H13 9.3469 3.8920 0.0185 H 1 <0> 0.1236 @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 16 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 28 1 12 7 8 am 13 7 29 1 14 8 9 2 15 8 10 1 16 10 15 2 17 10 11 1 18 11 30 1 19 11 12 2 20 12 14 1 21 13 14 1 22 14 15 1 23 16 21 ar 24 16 17 ar 25 17 18 ar 26 17 31 1 27 18 19 ar 28 18 32 1 29 19 25 1 30 19 20 ar 31 20 21 ar 32 20 22 1 33 21 33 1 34 22 23 1 35 23 24 1 36 23 34 1 37 23 35 1 38 24 25 1 39 24 36 1 40 24 37 1 @MOLECULE ZINC71888359 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0172 1.3805 0.0039 C.ar 1 <0> -0.0441 2 C2 1.1904 2.0604 -0.0039 C.ar 1 <0> -0.2094 3 C3 2.3787 1.3350 -0.0172 C.ar 1 <0> 0.2007 4 N1 2.3606 0.0075 -0.0224 N.ar 1 <0> -0.4702 5 C4 1.2239 -0.6685 -0.0151 C.ar 1 <0> 0.3846 6 C5 0.0018 -0.0042 -0.0018 C.ar 1 <0> -0.2179 7 N2 1.2508 -2.0614 -0.0210 N.am 1 <0> -0.6556 8 C6 2.4252 -2.7123 -0.1374 C.2 1 <0> 0.6085 9 O1 3.4681 -2.0878 -0.1442 O.2 1 <0> -0.4980 10 C7 2.4451 -4.1849 -0.2568 C.2 1 <0> -0.1715 11 C8 3.5771 -5.0155 -0.3796 C.2 1 <0> -0.0508 12 N3 3.1144 -6.2401 -0.4544 N.2 1 <0> -0.3682 13 N4 1.8313 -6.2088 -0.3880 N.2 1 <0> -0.1886 14 N5 1.4031 -5.0025 -0.2652 N.2 1 <0> -0.3303 15 C9 3.6766 2.0519 -0.0262 C.ar 1 <0> -0.0422 16 C10 3.7051 3.4456 -0.0156 C.ar 1 <0> -0.0951 17 C11 4.9132 4.1103 -0.0253 C.ar 1 <0> -0.1219 18 C12 6.1041 3.3964 -0.0455 C.ar 1 <0> 0.0553 19 C13 6.0816 2.0053 -0.0537 C.ar 1 <0> 0.0437 20 C14 4.8709 1.3338 -0.0395 C.ar 1 <0> -0.0641 21 O2 7.2399 1.2901 -0.0655 O.3 1 <0> -0.3013 22 C15 8.4266 1.9931 -0.4492 C.3 1 <0> 0.0196 23 C16 8.4557 3.3316 0.3009 C.3 1 <0> 0.0205 24 O3 7.2850 4.0728 -0.0592 O.3 1 <0> -0.3089 25 H1 -0.9532 1.9191 0.0187 H 1 <0> 0.1364 26 H2 1.2094 3.1402 -0.0001 H 1 <0> 0.1338 27 H3 -0.9227 -0.5625 0.0044 H 1 <0> 0.1361 28 H4 0.4242 -2.5628 0.0588 H 1 <0> 0.4232 29 H5 4.6118 -4.7070 -0.4071 H 1 <0> 0.1463 30 H6 2.7811 4.0045 -0.0000 H 1 <0> 0.1369 31 H7 4.9333 5.1901 -0.0177 H 1 <0> 0.1361 32 H8 4.8520 0.2540 -0.0433 H 1 <0> 0.1607 33 H9 9.3046 1.4041 -0.1844 H 1 <0> 0.1214 34 H10 8.4152 2.1742 -1.5240 H 1 <0> 0.0765 35 H11 8.4599 3.1506 1.3758 H 1 <0> 0.0773 36 H12 9.3469 3.8920 0.0185 H 1 <0> 0.1204 @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 15 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 27 1 12 7 8 am 13 7 28 1 14 8 9 2 15 8 10 1 16 10 14 2 17 10 11 1 18 11 29 1 19 11 12 2 20 12 13 1 21 13 14 1 22 15 20 ar 23 15 16 ar 24 16 17 ar 25 16 30 1 26 17 18 ar 27 17 31 1 28 18 24 1 29 18 19 ar 30 19 20 ar 31 19 21 1 32 20 32 1 33 21 22 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 @MOLECULE ZINC12144141 59 62 0 0 0 SMALL USER_CHARGES N-[1-[2-(6-acetamido-3-pyridyl)ethynyl]cyclohexyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide @ATOM 1 C1 6.2065 7.8778 -6.8493 C.3 1 <0> -0.1691 2 C2 6.1727 6.5369 -6.1625 C.2 1 <0> 0.4984 3 O1 5.8403 6.4598 -4.9987 O.2 1 <0> -0.4730 4 N1 6.5120 5.4232 -6.8416 N.am 1 <0> -0.6631 5 C3 6.3797 4.1734 -6.2405 C.ar 1 <0> 0.3641 6 C4 6.6310 3.0243 -6.9843 C.ar 1 <0> -0.2062 7 C5 6.4975 1.7888 -6.3827 C.ar 1 <0> -0.0260 8 C6 6.1112 1.7419 -5.0365 C.ar 1 <0> -0.0638 9 C7 5.8719 2.9368 -4.3592 C.ar 1 <0> 0.1650 10 N2 6.0161 4.0953 -4.9698 N.ar 1 <0> -0.4740 11 C8 5.9586 0.4848 -4.3679 C.1 1 <0> -0.1222 12 C9 5.8334 -0.5458 -3.8197 C.1 1 <0> -0.1377 13 C10 5.6766 -1.8380 -3.1324 C.3 1 <0> 0.2990 14 C11 4.6079 -2.6686 -3.8457 C.3 1 <0> -0.1255 15 C12 5.0332 -2.9103 -5.2954 C.3 1 <0> -0.1186 16 C13 6.3642 -3.6646 -5.3174 C.3 1 <0> -0.1220 17 C14 7.4329 -2.8340 -4.6041 C.3 1 <0> -0.1165 18 C15 7.0076 -2.5922 -3.1544 C.3 1 <0> -0.1178 19 N3 5.2693 -1.6065 -1.7443 N.am 1 <0> -0.7291 20 C16 4.1197 -0.9550 -1.4790 C.2 1 <0> 0.5151 21 O2 3.4224 -0.5603 -2.3894 O.2 1 <0> -0.5101 22 C17 3.7008 -0.7169 -0.0511 C.3 1 <0> -0.0976 23 C18 2.3898 0.0260 -0.0295 C.ar 1 <0> -0.0648 24 C19 1.1989 -0.6761 -0.0190 C.ar 1 <0> -0.0990 25 C20 -0.0053 0.0016 -0.0005 C.ar 1 <0> -0.1115 26 C21 -0.0222 1.3885 0.0078 C.ar 1 <0> 0.0517 27 C22 1.1750 2.0942 0.0005 C.ar 1 <0> 0.0532 28 C23 2.3801 1.4079 -0.0196 C.ar 1 <0> -0.0969 29 O3 1.1814 3.4552 0.0169 O.3 1 <0> -0.3075 30 C24 -0.0412 4.1088 -0.3407 C.3 1 <0> 0.0200 31 C25 -1.1911 3.4203 0.4069 C.3 1 <0> 0.0207 32 O4 -1.2160 2.0421 0.0175 O.3 1 <0> -0.3075 33 H1 6.5267 7.7486 -7.8831 H 1 <0> 0.0779 34 H2 5.2109 8.3211 -6.8299 H 1 <0> 0.0998 35 H3 6.9064 8.5337 -6.3315 H 1 <0> 0.0993 36 H4 6.8484 5.4919 -7.7488 H 1 <0> 0.4187 37 H5 6.9274 3.0982 -8.0201 H 1 <0> 0.1418 38 H6 6.6858 0.8807 -6.9361 H 1 <0> 0.1415 39 H7 5.5694 2.9127 -3.3227 H 1 <0> 0.1637 40 H8 4.4917 -3.6255 -3.3368 H 1 <0> 0.0722 41 H9 3.6596 -2.1313 -3.8301 H 1 <0> 0.0897 42 H10 5.1493 -1.9535 -5.8044 H 1 <0> 0.0650 43 H11 4.2718 -3.5021 -5.8036 H 1 <0> 0.0676 44 H12 6.6672 -3.8368 -6.3502 H 1 <0> 0.0650 45 H13 6.2480 -4.6214 -4.8085 H 1 <0> 0.0647 46 H14 7.5491 -1.8771 -5.1130 H 1 <0> 0.0662 47 H15 8.3811 -3.3713 -4.6198 H 1 <0> 0.0705 48 H16 7.7690 -2.0005 -2.6463 H 1 <0> 0.0733 49 H17 6.8914 -3.5491 -2.6455 H 1 <0> 0.0814 50 H18 5.8271 -1.9222 -1.0162 H 1 <0> 0.4037 51 H19 4.4622 -0.1252 0.4570 H 1 <0> 0.1042 52 H20 3.5847 -1.6738 0.4578 H 1 <0> 0.1073 53 H21 1.2097 -1.7560 -0.0257 H 1 <0> 0.1304 54 H22 -0.9343 -0.5492 0.0070 H 1 <0> 0.1352 55 H23 3.3119 1.9540 -0.0283 H 1 <0> 0.1308 56 H24 0.0063 5.1595 -0.0544 H 1 <0> 0.1227 57 H25 -0.2005 4.0278 -1.4160 H 1 <0> 0.0790 58 H26 -1.0286 3.4970 1.4820 H 1 <0> 0.0779 59 H27 -2.1368 3.8935 0.1428 H 1 <0> 0.1228 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 36 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 37 1 13 7 8 ar 14 7 38 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 39 1 19 11 12 3 20 12 13 1 21 13 18 1 22 13 14 1 23 13 19 1 24 14 15 1 25 14 40 1 26 14 41 1 27 15 16 1 28 15 42 1 29 15 43 1 30 16 17 1 31 16 44 1 32 16 45 1 33 17 18 1 34 17 46 1 35 17 47 1 36 18 48 1 37 18 49 1 38 19 20 am 39 19 50 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 51 1 44 22 52 1 45 23 28 ar 46 23 24 ar 47 24 25 ar 48 24 53 1 49 25 26 ar 50 25 54 1 51 26 32 1 52 26 27 ar 53 27 28 ar 54 27 29 1 55 28 55 1 56 29 30 1 57 30 31 1 58 30 56 1 59 30 57 1 60 31 32 1 61 31 58 1 62 31 59 1 @MOLECULE ZINC19286939 48 51 0 0 0 SMALL USER_CHARGES 2-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-5-(2-pyridyl)pyrimidin-4-yl]ethyl]acetamide @ATOM 1 C1 12.1844 -5.3294 -1.2291 C.3 1 <0> -0.0921 2 C2 11.8613 -3.8635 -1.0956 C.ar 1 <0> 0.3295 3 N1 12.3083 -3.0251 -2.0097 N.ar 1 <0> -0.5169 4 C3 12.0480 -1.7316 -1.9308 C.ar 1 <0> 0.1764 5 C4 11.2870 -1.2588 -0.8583 C.ar 1 <0> -0.1560 6 C5 10.8341 -2.1828 0.0867 C.ar 1 <0> 0.2174 7 N2 11.1450 -3.4587 -0.0657 N.ar 1 <0> -0.5140 8 C6 10.0094 -1.7313 1.2644 C.3 1 <0> -0.0767 9 C7 8.5236 -1.9068 0.9438 C.3 1 <0> 0.1352 10 N3 7.7219 -1.4679 2.0887 N.am 1 <0> -0.7388 11 C8 6.3768 -1.5316 2.0335 C.2 1 <0> 0.5145 12 O1 5.8301 -1.9523 1.0359 O.2 1 <0> -0.5301 13 C9 5.5520 -1.0801 3.2112 C.3 1 <0> -0.0983 14 C10 4.0886 -1.2530 2.8954 C.ar 1 <0> -0.0577 15 C11 3.4530 -2.4422 3.2004 C.ar 1 <0> -0.0941 16 C12 2.1109 -2.6058 2.9123 C.ar 1 <0> -0.0974 17 C13 1.3992 -1.5769 2.3170 C.ar 1 <0> 0.0311 18 C14 2.0394 -0.3787 2.0102 C.ar 1 <0> 0.0335 19 C15 3.3847 -0.2219 2.3019 C.ar 1 <0> -0.0859 20 O2 1.1331 0.4658 1.4369 O.3 1 <0> -0.3110 21 C16 -0.1595 -0.0753 1.7679 C.3 1 <0> 0.2091 22 O3 0.0918 -1.4831 1.9358 O.3 1 <0> -0.3051 23 C17 10.9693 0.1842 -0.7266 C.ar 1 <0> 0.1695 24 C18 11.9823 1.1304 -0.8682 C.ar 1 <0> -0.1546 25 C19 11.6706 2.4730 -0.7427 C.ar 1 <0> -0.0698 26 C20 10.3544 2.8257 -0.4793 C.ar 1 <0> -0.1666 27 C21 9.3995 1.8343 -0.3507 C.ar 1 <0> 0.1060 28 N4 9.7222 0.5634 -0.4803 N.ar 1 <0> -0.4658 29 H1 12.7841 -5.4915 -2.1369 H 1 <0> 0.0897 30 H2 11.2502 -5.9059 -1.2990 H 1 <0> 0.0904 31 H3 12.7548 -5.6608 -0.3488 H 1 <0> 0.0901 32 H4 12.4180 -1.0507 -2.6832 H 1 <0> 0.1717 33 H5 10.2681 -2.3356 2.1464 H 1 <0> 0.0916 34 H6 10.2169 -0.6713 1.4725 H 1 <0> 0.0901 35 H7 8.2650 -1.3025 0.0618 H 1 <0> 0.0871 36 H8 8.3161 -2.9668 0.7356 H 1 <0> 0.0652 37 H9 8.2178 -1.0864 2.9934 H 1 <0> 0.4189 38 H10 5.8107 -1.6844 4.0932 H 1 <0> 0.1090 39 H11 5.7595 -0.0201 3.4193 H 1 <0> 0.1066 40 H12 4.0062 -3.2453 3.6644 H 1 <0> 0.1367 41 H13 1.6169 -3.5358 3.1517 H 1 <0> 0.1366 42 H14 3.8836 0.7063 2.0654 H 1 <0> 0.1327 43 H15 -0.5284 0.3951 2.6913 H 1 <0> 0.0856 44 H16 -0.8630 0.1273 0.9469 H 1 <0> 0.1333 45 H17 12.9964 0.8205 -1.0728 H 1 <0> 0.1366 46 H18 12.4345 3.2293 -0.8470 H 1 <0> 0.1394 47 H19 10.0788 3.8648 -0.3753 H 1 <0> 0.1385 48 H20 8.3743 2.1054 -0.1461 H 1 <0> 0.1594 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 23 1 12 6 7 ar 13 6 8 1 14 8 9 1 15 8 33 1 16 8 34 1 17 9 10 1 18 9 35 1 19 9 36 1 20 10 11 am 21 10 37 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 38 1 26 13 39 1 27 14 19 ar 28 14 15 ar 29 15 16 ar 30 15 40 1 31 16 17 ar 32 16 41 1 33 17 22 1 34 17 18 ar 35 18 19 ar 36 18 20 1 37 19 42 1 38 20 21 1 39 21 22 1 40 21 43 1 41 21 44 1 42 23 28 ar 43 23 24 ar 44 24 25 ar 45 24 45 1 46 25 26 ar 47 25 46 1 48 26 27 ar 49 26 47 1 50 27 28 ar 51 27 48 1 @MOLECULE ZINC69653423 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0322 1.5183 -2.4313 C.3 1 <0> -0.1086 2 C2 -0.0098 0.0115 -2.4424 C.ar 1 <0> 0.1095 3 C3 0.0011 -0.6891 -1.2445 C.ar 1 <0> 0.0529 4 N1 0.0202 -2.0066 -1.2491 N.ar 1 <0> -0.4105 5 C4 0.0292 -2.6663 -2.4045 C.ar 1 <0> 0.0130 6 C5 0.0182 -1.9594 -3.6062 C.ar 1 <0> 0.1232 7 N2 -0.0061 -0.6386 -3.5925 N.ar 1 <0> -0.4400 8 C6 0.0512 -4.1471 -2.4141 C.2 1 <0> 0.5733 9 O1 0.0593 -4.7478 -3.4704 O.2 1 <0> -0.4567 10 N3 0.0622 -4.8285 -1.2513 N.am 1 <0> -0.6441 11 C7 -0.0241 -6.2188 -1.2579 C.ar 1 <0> 0.3663 12 C8 -0.1188 -6.9077 -0.0531 C.ar 1 <0> -0.2084 13 C9 -0.2048 -8.2899 -0.0674 C.ar 1 <0> -0.0407 14 C10 -0.1932 -8.9425 -1.2898 C.ar 1 <0> -0.1950 15 C11 -0.0962 -8.1933 -2.4594 C.ar 1 <0> 0.2109 16 N4 -0.0205 -6.8688 -2.4097 N.ar 1 <0> -0.4751 17 C12 -0.0825 -8.8809 -3.7730 C.ar 1 <0> -0.0849 18 C13 -0.1721 -10.2709 -3.8391 C.ar 1 <0> -0.0603 19 C14 -0.1640 -10.9084 -5.0590 C.ar 1 <0> -0.1441 20 C15 -0.0647 -10.1725 -6.2392 C.ar 1 <0> 0.1199 21 C16 0.0323 -8.7874 -6.1657 C.ar 1 <0> -0.1826 22 C17 0.0143 -8.1417 -4.9520 C.ar 1 <0> -0.0214 23 C18 0.1504 -8.2744 -7.5881 C.3 1 <0> -0.1100 24 C19 0.5009 -9.5651 -8.3655 C.3 1 <0> 0.0508 25 O2 -0.0506 -10.5985 -7.5320 O.3 1 <0> -0.3036 26 H1 -1.0652 1.8663 -2.4233 H 1 <0> 0.0905 27 H2 0.4809 1.8827 -1.5414 H 1 <0> 0.0863 28 H3 0.4714 1.8957 -3.3213 H 1 <0> 0.0862 29 H4 -0.0058 -0.1534 -0.3068 H 1 <0> 0.1803 30 H5 0.0257 -2.4906 -4.5465 H 1 <0> 0.1849 31 H6 0.1303 -4.3507 -0.4099 H 1 <0> 0.4276 32 H7 -0.1250 -6.3703 0.8837 H 1 <0> 0.1386 33 H8 -0.2788 -8.8473 0.8547 H 1 <0> 0.1427 34 H9 -0.2584 -10.0196 -1.3347 H 1 <0> 0.1398 35 H10 -0.2477 -10.8492 -2.9301 H 1 <0> 0.1372 36 H11 -0.2346 -11.9853 -5.1023 H 1 <0> 0.1334 37 H12 0.0793 -7.0644 -4.9114 H 1 <0> 0.1459 38 H13 -0.7963 -7.8576 -7.9318 H 1 <0> 0.0919 39 H14 0.9511 -7.5396 -7.6720 H 1 <0> 0.0936 40 H15 0.0260 -9.5659 -9.3466 H 1 <0> 0.1084 41 H16 1.5809 -9.6790 -8.4579 H 1 <0> 0.0789 @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 5 6 ar 11 5 8 1 12 6 7 ar 13 6 30 1 14 8 9 2 15 8 10 am 16 10 11 1 17 10 31 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 32 1 22 13 14 ar 23 13 33 1 24 14 15 ar 25 14 34 1 26 15 16 ar 27 15 17 1 28 17 22 ar 29 17 18 ar 30 18 19 ar 31 18 35 1 32 19 20 ar 33 19 36 1 34 20 25 1 35 20 21 ar 36 21 22 ar 37 21 23 1 38 22 37 1 39 23 24 1 40 23 38 1 41 23 39 1 42 24 25 1 43 24 40 1 44 24 41 1 @MOLECULE ZINC12088768 57 60 0 0 0 SMALL USER_CHARGES N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methylisoxazol-5-yl)-4-(2-methyl-3-pyridyl)pyrimidin-2-amine @ATOM 1 C1 2.1071 10.9840 -0.3214 C.3 1 <0> -0.0777 2 C2 2.3944 9.5733 0.1240 C.2 1 <0> 0.0191 3 C3 1.8751 8.3904 -0.4388 C.2 1 <0> -0.2181 4 C4 2.4358 7.3938 0.3157 C.2 1 <0> 0.0319 5 O1 3.2057 8.0077 1.2324 O.3 1 <0> 0.1124 6 N1 3.1718 9.2094 1.1045 N.2 1 <0> -0.3615 7 C5 2.2314 5.9409 0.1588 C.ar 1 <0> -0.1952 8 C6 0.9462 5.3892 0.1810 C.ar 1 <0> 0.2377 9 N2 0.8050 4.0839 0.0376 N.ar 1 <0> -0.5608 10 C7 1.8581 3.2941 -0.1262 C.ar 1 <0> 0.5805 11 N3 3.0942 3.7671 -0.1492 N.ar 1 <0> -0.5547 12 C8 3.3265 5.0698 -0.0173 C.ar 1 <0> 0.3057 13 C9 4.7108 5.5959 -0.0493 C.ar 1 <0> -0.1143 14 C10 5.0458 6.6658 -0.8861 C.ar 1 <0> -0.0391 15 C11 6.3519 7.1227 -0.8758 C.ar 1 <0> -0.1791 16 C12 7.2781 6.5067 -0.0534 C.ar 1 <0> 0.1246 17 N4 6.9342 5.4962 0.7216 N.ar 1 <0> -0.4840 18 C13 5.7029 5.0292 0.7499 C.ar 1 <0> 0.1775 19 C14 5.3636 3.8719 1.6535 C.3 1 <0> -0.0985 20 N5 1.6587 1.9337 -0.2717 N.pl3 1 <0> -0.6902 21 C15 0.3005 1.3852 -0.2436 C.3 1 <0> 0.1398 22 C16 0.3597 -0.1328 -0.4251 C.3 1 <0> -0.0889 23 C17 -1.0374 -0.6970 -0.3962 C.ar 1 <0> -0.0810 24 C18 -1.5942 -1.0992 0.8036 C.ar 1 <0> -0.1074 25 C19 -2.8775 -1.6121 0.8361 C.ar 1 <0> -0.1703 26 C20 -3.6046 -1.7345 -0.3371 C.ar 1 <0> 0.1005 27 C21 -3.0421 -1.3349 -1.5455 C.ar 1 <0> 0.1017 28 C22 -1.7574 -0.8164 -1.5703 C.ar 1 <0> -0.1651 29 O2 -3.7519 -1.4527 -2.6995 O.3 1 <0> -0.3058 30 C23 -3.1111 -1.0221 -3.9020 C.3 1 <0> 0.0256 31 O3 -4.8653 -2.2436 -0.3075 O.3 1 <0> -0.3066 32 C24 -5.3780 -2.6330 0.9683 C.3 1 <0> 0.0255 33 H1 1.2407 11.3662 0.2184 H 1 <0> 0.0819 34 H2 2.9719 11.6140 -0.1131 H 1 <0> 0.0772 35 H3 1.9010 10.9922 -1.3917 H 1 <0> 0.0825 36 H4 1.1938 8.2923 -1.2710 H 1 <0> 0.1743 37 H5 0.0811 6.0221 0.3134 H 1 <0> 0.1773 38 H6 4.3032 7.1257 -1.5213 H 1 <0> 0.1333 39 H7 6.6461 7.9488 -1.5063 H 1 <0> 0.1408 40 H8 8.2991 6.8585 -0.0459 H 1 <0> 0.1620 41 H9 5.5741 2.9347 1.1383 H 1 <0> 0.0873 42 H10 5.9650 3.9308 2.5607 H 1 <0> 0.0778 43 H11 4.3063 3.9131 1.9152 H 1 <0> 0.0684 44 H12 2.4181 1.3424 -0.3923 H 1 <0> 0.4171 45 H13 -0.2856 1.8250 -1.0505 H 1 <0> 0.0725 46 H14 -0.1659 1.6188 0.7134 H 1 <0> 0.0745 47 H15 0.8262 -0.3665 -1.3821 H 1 <0> 0.0803 48 H16 0.9459 -0.5726 0.3818 H 1 <0> 0.0832 49 H17 -1.0269 -1.0085 1.7182 H 1 <0> 0.1283 50 H18 -3.3118 -1.9215 1.7754 H 1 <0> 0.1368 51 H19 -1.3184 -0.5059 -2.5069 H 1 <0> 0.1355 52 H20 -2.8580 0.0350 -3.8204 H 1 <0> 0.0552 53 H21 -2.2016 -1.6025 -4.0570 H 1 <0> 0.0550 54 H22 -3.7849 -1.1702 -4.7459 H 1 <0> 0.1017 55 H23 -4.7398 -3.4063 1.3957 H 1 <0> 0.0555 56 H24 -5.3956 -1.7685 1.6320 H 1 <0> 0.0557 57 H25 -6.3897 -3.0211 0.8502 H 1 <0> 0.1016 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 6 2 6 2 3 1 7 3 4 2 8 3 36 1 9 4 5 1 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 37 1 16 9 10 ar 17 10 11 ar 18 10 20 1 19 11 12 ar 20 12 13 1 21 13 18 ar 22 13 14 ar 23 14 15 ar 24 14 38 1 25 15 16 ar 26 15 39 1 27 16 17 ar 28 16 40 1 29 17 18 ar 30 18 19 1 31 19 41 1 32 19 42 1 33 19 43 1 34 20 21 1 35 20 44 1 36 21 22 1 37 21 45 1 38 21 46 1 39 22 23 1 40 22 47 1 41 22 48 1 42 23 28 ar 43 23 24 ar 44 24 25 ar 45 24 49 1 46 25 26 ar 47 25 50 1 48 26 27 ar 49 26 31 1 50 27 28 ar 51 27 29 1 52 28 51 1 53 29 30 1 54 30 52 1 55 30 53 1 56 30 54 1 57 31 32 1 58 32 55 1 59 32 56 1 60 32 57 1