60193666 -OEChem-05102419233D 77 81 0 1 0 0 0 0 0999 V2000 -3.6836 -3.2109 1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -3.9604 0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 5.4902 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 0.2907 0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -2.1793 0.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 0.7388 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -4.1349 -0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.0031 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -0.1430 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 0.8333 1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 0.6481 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -1.4021 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -0.5922 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 0.3268 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.0946 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -1.5685 0.6476 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6518 -0.1274 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 0.3355 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 1.9891 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 2.0137 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9978 -0.0112 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 1.8528 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 -1.8950 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7157 0.9016 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7973 2.1072 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -3.4616 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 3.1884 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 0.3411 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 3.1709 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 4.3533 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 4.3437 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -5.4611 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -5.4294 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 5.4150 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -4.6716 -3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 0.8198 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -0.8465 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 0.8413 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 1.8816 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.2800 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -1.9877 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -1.6344 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -0.5741 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 1.0178 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.6579 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.9535 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 0.3189 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -1.2143 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -0.1127 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 0.2161 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 -1.0683 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 2.2545 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 2.3436 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -1.2313 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -1.8400 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 0.3843 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 1.1985 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 3.0454 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 2.1833 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 3.2260 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 0.8568 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 -0.7312 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 0.6208 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 3.1074 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 5.2706 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -3.7531 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 -3.4049 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -6.0285 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -5.9568 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -4.9642 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -6.4579 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 4.7413 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2883 5.1583 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 6.4152 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -5.1002 -3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -3.6139 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -4.7267 -4.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 67 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 7 66 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 60193666 > 1 > 1 11 30 20 25 26 16 4 28 15 8 10 21 18 24 13 27 5 31 9 6 19 12 7 23 29 3 17 14 22 2 > 30 1 -0.68 11 -0.18 12 0.3 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 20 -0.15 23 0.28 26 0.69 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.3 34 0.28 4 -0.81 5 -0.66 6 0.05 60 0.15 64 0.15 65 0.15 66 0.37 67 0.4 7 -0.73 8 0.18 > 10.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 cation 1 6 cation 1 7 donor 5 18 21 22 24 25 rings 5 6 11 15 19 20 rings 6 19 20 27 29 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B8200000001 > 78.6936 > 66.147 > 10290309 65 18268718203302755016 10411042 1 18045792444626734539 10940486 97 17911534403715709419 11297010 23 17760916351754375860 11477941 20 18050574242387189548 11513181 2 18340205172655432742 11763715 3 17977109286250000364 12788726 201 18187362190237910778 13140716 1 18188213229745024857 13540713 4 17685228179676538497 13690498 29 18197221554212748378 13757389 114 18339647831697132461 13761468 95 17895464839881416204 13911987 19 18261938696822463589 14017579 153 18270953541699324613 14114206 34 17898273151150219434 14114211 68 17981321192915980729 14790565 3 18045783377629947592 15064981 113 18266445522017408382 15198563 99 18195526124082571894 15297060 5 18268150855741673328 15439362 3 17830734253681199096 15444296 8 18198341960296842140 15876981 60 18117283773128221292 16087824 20 18334297574953985449 16988056 13 16532560528484136612 19304144 158 18198904894252827564 20101258 96 18045231693263727424 21133410 127 17391356209031101116 21796203 349 17467392170833671251 23576562 1 17832697251789855159 24771750 20 18051694343354543518 25019877 29 18341059518949488525 255183 451 17477207596997769038 376196 1 17973442105174610819 5080951 261 17489295447956335662 53794403 172 17686616844975694185 6700243 42 17766883676678958220 6898599 12 18333172765231065700 70251023 43 17257373470958788739 7808743 9 18188490168825346672 9981440 41 18262522468176027080 > 682.75 12.51 8.56 1.89 32.44 3.49 0.65 -10.87 3.73 -15.25 6.81 -0.73 2.42 0.4 > 1450.242 > 382.4 > 2 5 10 $$$$