57685055 -OEChem-03292410483D 85 86 0 1 0 0 0 0 0999 V2000 -0.2713 2.6863 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 0.4586 1.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 1.0816 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -1.6521 -1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.9635 2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -1.9516 -1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -4.2590 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5642 2.0702 -0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 0.5545 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -2.6181 0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4249 2.7868 -2.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 2.6960 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7717 2.2050 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 2.0457 1.9002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5347 1.8492 1.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0581 2.1462 1.8001 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9366 1.3388 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 3.4000 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 1.5195 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 0.0310 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 3.6420 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 0.7925 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 0.1789 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6325 -0.2455 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 -0.9911 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 3.8325 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -1.1630 -0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7194 0.5539 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -2.0299 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -1.5427 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -2.3007 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -2.2337 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 0.5751 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 -3.0022 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -3.6094 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 1.9817 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -2.5679 -2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -3.8530 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -2.9710 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 1.8481 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -5.0776 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 2.7583 -3.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 3.7240 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 1.2574 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 2.8836 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 1.4346 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.0183 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 1.6887 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.1363 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 2.0536 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 4.0922 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 3.2800 3.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 3.8650 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 1.6539 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 4.1691 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 4.1030 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 3.8107 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -0.0455 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -0.0106 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 3.8260 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 3.8147 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 4.7552 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -0.9613 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 -0.4733 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 1.2284 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 0.7207 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 1.3521 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -3.0658 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 -2.4171 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -2.2420 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -0.2339 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 0.4828 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -3.7299 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -2.1089 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 -3.4822 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -2.8484 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -2.1590 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 2.0315 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -5.9438 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -5.3307 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -4.9379 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 3.5185 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 2.6750 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 3.6597 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 2.6241 -3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 57685055 > 1 > 1 19 37 48 38 20 4 44 52 12 45 14 33 22 13 32 16 39 51 41 25 49 28 43 46 24 42 15 36 30 35 40 10 26 21 34 29 6 5 9 3 50 8 17 23 7 47 18 31 27 2 11 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 3 > 3 > 3 > 0 > 0 > 1 > 824 > 0370343F00000001 > 118.1105 > 71.053 > 11093857 51 18343011169284847410 11513181 2 17774723176957141038 12124843 1 18342454816168565527 13383661 66 16342880852961960902 14040222 220 18340496667722098013 14840074 17 18270688558906192417 14950920 106 12031786959271038141 15001296 14 17903075869278979417 15274700 21 18334300899106354387 16067689 391 17414184346829821950 20764821 26 18341330080166581139 463206 1 18200037235254159016 508706 21 18262508303959492147 5265222 85 18261115205462874141 6036956 94 18335714792874614997 66674814 147 18194658557694523163 86090 222 18272076214914447128 > 802.44 14.43 6.23 2.95 4.17 3.64 1.26 -6.07 12.22 -2.35 -0.72 1.2 -2.04 -0.32 > 1641.49 > 457.7 > 2 5 10 $$$$