57440260 -OEChem-05112407223D 65 67 0 1 0 0 0 0 0999 V2000 -3.4579 -2.1258 1.1697 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -2.8568 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 0.0922 -0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 2.8610 0.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -1.5169 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 1.3330 -0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 1.4815 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -1.0033 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 0.0634 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 1.2830 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -2.0824 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 3.6521 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 2.9097 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -0.9100 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.0843 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -0.0652 -0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0812 -2.1700 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 0.9768 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -3.1699 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -1.4820 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -3.2122 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 5.1066 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 2.3539 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3966 -0.9386 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 0.8633 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -2.2108 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 0.9409 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 0.5829 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 -0.0158 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.3438 -3.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 2.1826 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 1.0296 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 1.1060 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 0.5560 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 1.0492 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 2.2609 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 3.6667 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 3.2536 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 2.3491 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 3.9259 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -0.4779 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -0.1611 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 1.7624 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -3.9985 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -2.1033 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -1.9581 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -4.0693 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 5.2606 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 5.5035 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 5.7149 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 2.9519 3.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 1.3104 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 2.3691 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 -1.6826 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 1.0362 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 1.8432 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -1.1110 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 1.6648 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 1.5947 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -0.0036 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 0.6401 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9912 -0.0463 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 1.1046 -4.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.5506 -3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 0.1061 -3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 23 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 24 2 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 57440260 > 1 > 1 58 53 57 20 31 59 11 41 52 34 22 7 50 28 6 55 14 49 4 36 48 27 44 51 9 5 23 10 39 56 12 40 45 42 19 47 60 26 46 13 18 25 16 54 2 3 38 21 32 35 37 33 29 8 43 15 24 30 17 > 31 1 -0.2 11 0.1 12 0.27 13 0.27 14 0.1 15 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 24 -0.15 26 0.54 27 -0.15 29 -0.15 3 -0.57 4 -0.81 41 0.15 43 0.15 44 0.15 47 0.15 5 -0.73 54 0.15 57 0.37 58 0.15 6 0.37 62 0.15 7 0.27 8 0.1 9 0.1 > 10.4 > 9 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 6 1 3 8 9 11 14 rings 6 8 11 15 17 19 21 rings 6 9 14 18 24 27 29 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036C780400000001 > 113.8966 > 45.701 > 10816530 23 11892494268476716974 11112241 14 17343491504097715408 12166972 35 17896872154730755586 12293681 160 18335143063722905339 12788726 201 18268994180726582056 13402501 40 18338789130712407616 13617811 41 17894904149139243837 14068700 675 17974838481212084106 14117953 113 17749389226863279358 14787075 74 18336262349638464359 14790565 3 17684082479785728141 14931854 50 18337685143965982492 14932702 115 18044680791015454604 15230672 131 17831006194443449720 15775530 1 17905047306586810875 161222 619 17912076454864898208 1813 80 17346597447914419765 18608769 82 17895199939706207443 19319366 153 18260537892738433631 20642791 105 17466762906268395418 20715895 44 17677042426327102855 23558518 356 17618504277199247043 23559900 14 18189330337495324109 3298306 158 18336256959190503707 3493558 16 17676497107345982463 350125 39 18042417970796099003 4093350 32 17203607129079758393 5081480 168 18059585731680866657 508706 21 18046055227468130563 5171179 24 17980202207557902531 5265222 85 17614283698921871740 532947 4 18198333155498034905 > 600.42 10.7 4.77 2.36 1.77 3.77 1.01 -2.12 7.84 -1.44 -4.32 -1.99 1.23 1.4 > 1239.459 > 346.2 > 2 5 10 $$$$