25922 -OEChem-03292406393D 30 30 0 0 0 0 0 0 0999 V2000 2.8315 0.4795 0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 0.9532 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -1.2312 0.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -1.0475 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.2836 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -0.5494 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 0.4148 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 0.0117 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 0.2135 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 1.5210 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -0.8882 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 1.5865 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -0.8226 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -1.0271 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 0.1022 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.9083 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -1.3841 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 0.8811 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 0.3847 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -0.6190 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 1.1121 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 2.4412 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -1.8584 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 2.5533 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -1.7595 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -1.3818 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 -0.5980 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 -1.8895 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 -1.7037 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 -1.7934 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 25922 > 0.8 > 1 19 24 16 15 9 22 25 18 3 14 10 7 20 4 11 13 6 2 17 26 12 8 5 23 21 > 19 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.57 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 29 0.37 3 -0.44 30 0.4 4 -0.39 5 -0.14 6 0.28 7 0.08 9 0.2 > 6 > 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 4 donor 6 5 7 10 11 12 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000654200000001 > 36.2573 > 25.371 > 10014705 185 9006763307440005406 117890 112 11167940264789331490 12032990 46 18409163307643905604 12119455 92 11815894552785490400 12251169 10 18342738550751759967 12714333 28 8214146248190453795 13214271 11 18341608183947164877 13288520 33 18260267451832496823 13675066 3 17775280569027442272 13740256 8 18261395580484500690 13760787 19 17096074788814755677 13862211 1 18411128143676550510 14123238 8 16588024602499452734 14251718 22 17385443224368810750 14252887 29 18202568362903960238 14350574 20 18408322186144900500 19026448 5 15769197470961106564 200 152 13767926814555312148 20871999 31 15719661113781649911 21029758 27 18334292063472195188 21256008 23 18341890796736728753 21267235 1 18410017649484868294 2297311 6 18340493283715194444 23402539 116 9007055751610300378 23557571 272 16515958168796344726 23559900 14 7925631137988994808 351380 180 8142082066210803078 4463277 17 18410573985536865388 5104073 3 18270390569843402810 > 286.1 11.41 1.36 0.86 7.05 0.22 -0.06 -4.87 1.62 -0.42 0.04 -0.48 0.01 0.39 > 577.474 > 167.5 > 2 5 10 $$$$