11132282 -OEChem-04232407333D 66 68 0 1 0 0 0 0 0999 V2000 -2.5832 0.4568 -1.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 1.2942 -0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8077 1.6190 0.8649 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4765 2.6490 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 3.1334 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 0.5352 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 0.7994 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 3.6425 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 0.2838 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 0.1516 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 -0.4087 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.7853 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -0.7391 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.1671 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -1.5148 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3571 -3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -1.9325 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -0.7510 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 1.5922 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 -2.3566 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 0.9539 -3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -3.1378 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -1.9564 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 2.1458 3.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 -1.8796 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -3.1497 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4089 -2.7401 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 1.4217 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 2.9525 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 2.6544 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 3.5596 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 3.3955 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 1.4148 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -0.0454 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 3.6056 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 4.6695 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 0.4230 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 0.5024 -2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 -0.9322 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 0.5272 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 1.8788 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.4450 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 0.1392 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -1.9203 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 0.6714 -4.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -0.7359 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -1.9483 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 0.1605 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 2.2711 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 1.5988 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -2.3663 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -3.3972 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 0.6274 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 0.6371 -4.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 2.0478 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -4.0676 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -1.9671 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 1.5270 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 2.1849 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 3.1609 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -1.9098 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -0.8377 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -4.0885 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -2.3830 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 -2.7038 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 -3.7841 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 2 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 M END > 11132282 > 1 > 1 7 64 24 65 18 35 60 37 62 15 61 11 38 71 45 27 30 47 41 31 5 20 10 40 25 49 34 56 50 14 32 29 63 53 69 42 68 8 22 46 52 6 70 13 39 44 51 66 43 57 12 28 59 23 33 19 17 21 4 16 3 9 26 48 2 67 36 55 58 72 54 > 23 1 -0.87 10 0.14 11 -0.14 13 0.1 14 0.14 15 -0.29 17 -0.15 18 -0.15 2 0.51 20 0.14 22 -0.15 23 -0.15 26 -0.15 37 0.4 44 0.15 47 0.15 48 0.15 56 0.15 57 0.15 6 -0.28 63 0.15 7 0.14 9 -0.14 > 10.8 > 8 1 1 cation 1 1 donor 1 21 hydrophobe 1 24 hydrophobe 1 27 hydrophobe 5 2 3 4 5 8 rings 5 2 3 6 7 9 rings 6 13 17 18 22 23 26 rings > 27 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 00A9DD7A00000001 > 74.2266 > 40.924 > 11578080 2 18411409601125511648 12035759 4 18042708228310900382 12553582 1 18191308389257954239 12633257 1 17203327831736564307 12788726 201 18266203706410220247 13583140 156 18058710447922428400 14223421 5 18199163200866974120 15664445 248 18122353642207471101 17349148 13 17385726949876638804 1813 80 17531791537345137475 21033648 29 17613695043399240608 23419403 2 17202783577923326157 23557571 272 18189876730106855825 23559900 14 18336813226369952384 2818148 4 18336565840327507256 > 550.67 8.04 4.05 3.01 3.43 0.02 -0.92 -6.74 0.25 -2.04 0.81 4.51 2.05 0.45 > 1140.537 > 317.4 > 2 5 10 $$$$