56588248 -OEChem-05032420483D 60 64 0 0 0 0 0 0 0999 V2000 7.2408 -3.9091 0.9221 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 6.3328 1.3828 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 1.2454 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 1.5668 -0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.8554 2.1825 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2786 0.7272 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.1103 -1.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -0.0748 -2.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 -0.1641 1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 -2.1978 -2.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.2557 1.9445 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6070 0.8396 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -0.7617 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 -0.7628 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 0.0839 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 0.2225 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 0.0774 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 -1.7458 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -1.1172 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 2.1556 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -1.3463 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 0.4698 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 0.1966 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 0.3869 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -2.9407 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 2.3514 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -2.0850 2.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 3.2515 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -0.6599 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -3.6898 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -3.2667 2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 3.6431 1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 4.5433 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 4.7389 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -1.8276 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -0.4609 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -2.7963 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 -1.4297 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -2.5974 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0067 -0.5083 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 -1.7702 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 1.2514 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 0.1616 -3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -1.8638 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -0.6423 -3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8092 1.1039 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 0.3613 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -3.2870 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -1.7560 3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 3.1187 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -4.6120 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -2.2943 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -3.0093 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.8639 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 3.7971 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 5.3877 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -1.9989 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8062 0.4394 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -3.6974 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4454 -1.2598 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 34 1 0 0 0 0 3 22 2 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 19 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 33 2 0 0 0 0 28 50 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 36 38 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 2 5 -1 11 1 M END > 56588248 > 1.4 > 1 80 57 144 100 130 150 43 68 125 113 36 27 82 103 49 120 79 71 146 95 98 48 114 33 20 56 127 134 18 118 81 62 140 26 40 25 63 8 149 34 73 69 45 13 143 94 97 84 117 119 86 107 133 92 72 64 22 138 75 9 70 148 51 139 142 23 30 96 111 54 90 124 145 153 112 141 106 93 102 17 39 151 59 12 88 46 78 47 132 14 76 15 126 10 99 105 137 77 152 32 135 154 116 2 67 83 101 89 109 24 147 108 42 44 136 121 104 87 31 35 60 4 53 123 55 110 131 129 61 52 122 65 29 115 37 11 19 28 58 66 128 41 5 38 16 3 21 50 6 91 85 7 74 > 55 1 -0.11 10 -0.88 11 0.91 12 -0.05 13 0.18 14 -0.18 15 -0.09 16 0.3 17 -0.24 19 -0.07 2 -0.18 20 0.05 21 -0.15 22 0.72 23 -0.3 24 0.57 25 -0.15 26 0.13 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.11 4 -0.57 44 0.27 45 0.37 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.4 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.52 60 0.15 7 0.03 8 -0.73 9 0.03 > 9 > 18 1 1 hydrophobe 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 5 7 12 15 17 19 rings 5 9 14 18 21 23 rings 6 18 21 25 27 30 31 rings 6 20 26 28 32 33 34 rings 6 29 35 36 37 38 39 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035F77D800000001 > 93.0746 > 91.602 > 10074138 170 18051689949988713000 10305334 12 16968279424324183426 11456790 92 18336282163160955795 12104220 1 18338235952094947434 12422481 6 17274553009720048054 12633046 712 18335706108555724335 12633257 1 18199209411053425883 12788726 201 18049703153914955114 13383668 90 15431163440241084158 13583140 156 18192712469468906327 14950920 106 18054811713024550251 14955137 171 18057344944464509020 15200665 1 17616809933912222468 18393751 57 16825873474718596889 19315092 285 17769384051820276315 21033648 29 16343154515086885875 23559900 14 18041835246533107495 244849 19 18117267258599347569 24941158 1 18122053475501303385 392239 28 16988843856601527810 4015057 19 18338505443896066023 469060 322 17774999051232927558 5895379 119 14116420409698299753 6086070 43 18270396213019479647 613672 6 18269854063297416126 6371380 46 18261108548722384165 9896288 288 17908982115738155314 > 762.03 12.81 6.44 2.55 14.62 9.52 0.12 -18.01 1.04 2.92 4.09 -2.97 -0.37 0.57 > 1673.718 > 422.1 > 2 5 10 $$$$