46500291 -OEChem-04262410023D 63 66 0 0 0 0 0 0 0999 V2000 0.1006 -0.4447 1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 0.8069 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5293 0.0709 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -1.5836 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 1.5921 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 2.5698 -0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 2.3240 -0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.2846 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 0.5493 0.7553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1793 1.9662 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 3.5089 -1.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 0.7909 0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -4.2971 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -3.0956 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 -3.8208 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -2.0110 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 -2.7126 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -0.5115 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -5.3303 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 0.6957 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.1796 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 1.5454 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 0.6183 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 2.4022 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 1.5033 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 1.1273 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9282 -1.1923 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2207 0.4172 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 1.9259 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 -0.0264 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 1.5708 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2224 -0.3815 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4477 -2.0680 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9799 -0.9739 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -4.7737 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -2.6731 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -3.4193 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 -4.6618 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -3.4498 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -2.3894 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -1.1874 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -3.1202 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -2.3745 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 -0.2256 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -0.8788 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -5.6852 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -6.1975 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -4.9106 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 2.1417 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 4.1173 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.7927 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 2.4298 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0824 -1.7097 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 2.8276 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 -0.6659 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6519 2.1963 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 -1.2778 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6771 -2.2202 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7673 -3.0469 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2960 -1.5911 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5795 -0.3464 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3129 -1.9228 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8511 -0.4477 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 22 2 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 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 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 46500291 > 1 > 1 13 24 54 6 40 64 46 73 7 76 69 2 57 18 44 60 66 31 29 59 51 42 22 43 19 14 53 56 62 5 77 35 52 12 58 68 67 16 70 47 65 74 71 10 61 30 27 37 15 49 38 63 50 11 21 20 34 36 17 28 8 45 33 72 48 39 41 75 55 23 3 25 9 32 26 4 > 36 1 -0.57 10 -0.41 11 -0.88 12 -0.51 16 0.27 17 0.27 18 0.45 2 0.24 20 -0.33 21 0.14 22 0.21 23 0.72 24 0.37 25 0.3 26 0.09 27 0.28 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 4 -0.81 49 0.37 5 0.65 50 0.4 51 0.4 52 0.06 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.42 7 -0.23 8 -0.37 9 -0.41 > 10.2 > 13 1 1 acceptor 1 11 donor 1 12 acceptor 1 3 acceptor 1 4 cation 1 8 donor 3 10 11 24 cation 3 27 33 34 hydrophobe 3 5 9 22 cation 5 2 9 10 22 24 rings 5 5 6 7 20 21 rings 6 26 28 29 30 31 32 rings 6 4 13 14 15 16 17 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C589C300000001 > 71.9942 > 66.041 > 10050765 1 18194120715951881928 10319688 140 18270122301870670910 10411042 1 17975128735608161682 10677351 14 18261393304779620597 11135926 11 18340192064615594828 11181472 205 18341057298795092801 11719270 70 18411135849174712856 12522641 33 18335423495143654610 13533116 47 18201434736086993945 1361 4 18411699894582437607 13692114 37 18267857453798264354 13782708 43 18261395495487280391 13835254 42 18340486655822229185 13989917 61 18341050722825629167 14118638 360 18201443554056266273 15347591 1 18269275660579314321 1577012 14 18130794426324628121 16990366 60 17975129847472506602 18335252 98 18408888460476862097 19301679 30 18341048497794699169 19841028 212 18411419467403622515 20771845 140 18201428182905897058 20771845 171 18041290907179407798 21130935 74 18343021052573820739 255183 451 18126290736392148438 335507 130 18410571812399367429 4073 2 17749394810098918953 44880568 143 18041838403609155989 45377200 153 16414914283809085959 46194498 28 18263639572527605532 6441014 3 17187567144201721582 9831232 110 18194681471456271847 > 637.27 28.51 5.01 1.14 71.44 6.41 -0.08 4.57 -1.58 -12.91 -2.27 -0.38 0.69 0.87 > 1350.42 > 355 > 2 5 10 $$$$