24881402 -OEChem-04192416063D 58 60 0 0 0 0 0 0 0999 V2000 0.0396 0.4297 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7525 0.5112 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7111 -0.8625 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 2.1690 0.7097 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -0.8284 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -1.4566 -1.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4006 -1.0494 0.5161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -0.6346 -2.6747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 1.0378 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 0.1148 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 0.7496 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 0.3813 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 1.6339 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6032 -0.5468 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 1.3259 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 2.1944 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 1.3301 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.4099 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0321 -0.2959 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 1.3047 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -1.4826 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 3.1095 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 2.2452 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -2.0492 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 3.1350 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 0.5130 -2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 -1.6514 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 -2.9709 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.1753 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -3.4947 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -3.0968 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 2.0842 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 0.9017 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 0.2619 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -0.9311 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 0.8965 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -0.3048 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 1.4241 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 0.2599 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 2.6866 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 1.5117 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5558 -0.4105 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3429 -1.5938 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 2.8541 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3046 -0.7556 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 -2.2916 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 0.5763 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 3.8081 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 2.2773 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 3.8473 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 1.3379 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8659 -1.7989 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -0.9332 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 -3.2996 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.8643 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -4.2135 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -3.5040 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5545 -0.2148 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 7 1 0 0 0 0 3 58 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 7 19 1 0 0 0 0 7 52 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 24881402 > 1.6 > 1 42 26 99 109 102 3 81 13 35 15 57 74 77 64 92 46 78 98 24 39 88 107 34 59 11 9 33 90 38 37 68 93 20 53 29 84 75 83 49 52 54 47 65 106 18 55 25 67 96 100 62 60 56 101 43 48 87 71 12 108 82 5 41 2 40 89 95 61 73 27 58 32 94 51 19 85 36 45 50 4 31 30 76 86 7 16 66 69 105 103 104 91 17 70 80 72 8 97 28 22 14 44 63 79 6 23 10 21 > 40 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.12 17 0.05 18 -0.2 19 0.57 2 -0.57 20 -0.15 21 0.4 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 31 -0.15 4 -0.55 44 0.37 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.42 7 -0.39 8 -0.23 > 13 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 7 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 6 8 18 26 rings 6 16 17 20 22 23 25 rings 6 24 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA8FA00000001 > 64.5846 > 45.671 > 10316853 100 18335696152552766938 11408170 132 18042109987455506341 12838863 1 18189330162029756874 13383661 66 15838479675051189078 13533116 47 18411692184946992249 13617811 41 17822010921267884949 13692114 37 18336538404314206978 14017578 113 17749103413331757610 14395042 70 16343123857995378664 14931854 50 18264502702435924870 15001296 14 18200299043733896255 15145343 6 10231480770780998079 17134984 74 18334294262183739867 17492 54 17968959500354867038 20578428 11 18340203098265868932 20775438 99 18129647721422318726 21360442 67 17895195536610277315 21360443 126 17022907882492794219 404807 78 17750249147439465299 4073 2 18195803196881431137 437795 51 18334858333614567087 57828716 16 17346606245083433609 58260988 587 16271347726376215520 59520757 100 17677054680454568994 > 595.45 25.36 3.77 1.8 102.32 1.12 -0.47 4.56 -7.44 -6.6 2.09 -3.07 0.33 1.11 > 1248.229 > 335.6 > 2 5 10 $$$$