13766438 -OEChem-10101908573D 59 59 0 1 0 0 0 0 0999 V2000 -1.0580 -2.9884 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.7055 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 1.4370 -0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -0.9085 -1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 0.9543 -1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -0.7294 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1502 -0.2320 -0.0543 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3102 -2.1379 -0.2108 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0202 -1.4796 0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1389 -2.6288 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.1602 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 0.9954 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 -0.4030 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 1.5230 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 0.4275 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 1.6954 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -0.0953 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.8045 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 2.2199 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7973 0.2321 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 1.2413 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9261 1.1154 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -0.0895 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2912 0.5319 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 0.0601 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -0.8002 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 0.0029 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 -2.1324 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 -1.4189 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 -3.5633 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -2.8034 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 0.2984 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.1602 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 1.8180 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 0.8037 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -0.4730 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 -1.4014 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -3.8766 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 -2.5120 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 1.7859 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 1.4440 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 -1.0990 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 -0.1735 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 0.9176 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 1.8080 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 2.5185 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 3.1377 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 0.1397 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8948 -0.7771 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 1.0367 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4601 1.7280 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8487 2.1191 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8349 1.2238 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 -0.7237 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -0.6196 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4128 -0.4589 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0835 1.1800 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4279 0.4381 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -0.8017 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 13766438 > 1.2 > 1 78 76 64 87 21 82 9 58 40 41 107 24 103 13 2 86 93 43 49 56 26 70 73 91 99 23 89 5 53 65 18 35 61 80 42 28 47 44 62 16 72 63 66 108 94 55 81 33 100 97 77 29 71 45 105 84 34 3 17 15 19 101 46 36 10 88 85 106 60 90 92 12 6 8 32 20 22 75 98 25 57 69 102 96 39 95 48 54 38 74 30 83 79 52 51 67 4 50 11 7 31 104 59 27 14 37 68 > 21 1 -0.68 12 0.14 13 0.06 14 -0.29 15 0.45 16 -0.29 17 0.06 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.57 38 0.4 39 0.4 4 -0.65 40 0.15 41 0.15 5 -0.57 59 0.5 8 0.28 9 0.28 > 14 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings > 25 > 4 > 0 > 1 > 0 > 0 > 1 > 3 > 00D20F2600000001 > 32.2356 > 60.956 > 10 15 18040148514424094425 10411042 1 17836926703222458050 13383665 225 17896896365345619253 13617811 41 18259990366255042660 13685833 64 8935003685417003729 14117953 113 18335420179941021309 14251764 18 11602819078216455989 15183329 4 17775011189206125304 15840311 113 17458350736705596438 1754911 235 18130782357656404277 18335252 114 17917987287367503689 20554085 129 17603586318139437643 20771845 171 17458633276939931162 21403212 168 18411130347041772272 21521239 73 17418371406960482630 2215653 11 17917722318561489108 22224240 67 18334571357079792211 3004659 81 11743838084007628833 335352 9 18343024389826544094 4073 2 18335138701265370779 5283156 175 15769779052588191825 59682541 35 18186241732692837737 59682541 52 17561371669040001524 59755656 215 18412827971493951636 6438161 24 11600006544273068877 > 485.14 25.89 2.33 1.16 50.93 1.28 -0.32 -14.19 -5.7 -2.28 0.45 -2.29 -0.01 1.33 > 945.869 > 291.9 > 2 5 10 $$$$