24825435 -OEChem-05072417593D 60 63 0 1 0 0 0 0 0999 V2000 -4.7022 -1.7230 -1.5525 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 1.1105 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 1.1318 0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2062 2.4530 0.5311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7644 1.1169 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 2.9054 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 2.1155 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 0.0798 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 1.7666 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 0.6215 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 -0.0506 2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 -1.3492 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 0.8732 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 0.3066 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -1.9145 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 -2.1425 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -0.0125 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -0.3294 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 1.8369 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 0.3328 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -3.2732 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -3.5011 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -4.0664 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -0.5683 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 1.5980 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 -0.0117 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 0.3955 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 0.2984 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 3.2514 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 1.7442 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 0.1252 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 3.7955 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 3.1741 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 2.6225 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 2.4144 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 1.0611 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 2.1267 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 1.6557 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 0.2251 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -1.1403 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -0.2532 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 1.3686 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -1.3151 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -1.7170 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -1.0779 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 0.5532 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -1.1029 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 2.7786 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 1.4016 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 -0.2178 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -3.7139 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -4.1187 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -5.1243 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 2.3484 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 0.5547 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -1.0759 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 0.2093 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -0.2792 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 1.3620 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 0.0457 -3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 22 2 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 24825435 > 1 > 1 130 25 31 95 148 100 73 174 163 59 121 101 135 55 112 123 37 144 94 115 133 145 17 122 72 182 111 7 66 80 141 116 131 29 45 87 60 44 177 175 158 88 114 83 181 39 176 21 52 143 102 32 61 47 113 46 35 105 140 14 65 154 54 49 86 40 136 97 6 169 12 89 43 118 98 162 68 106 147 84 178 96 74 120 151 63 156 128 117 67 23 166 62 165 164 19 137 69 30 138 22 56 149 90 71 51 27 152 3 159 125 92 34 150 184 134 155 24 171 91 15 10 38 172 50 33 167 180 9 36 168 170 107 57 11 173 139 76 146 132 8 16 142 127 103 160 78 26 18 129 79 58 77 64 4 124 28 110 126 157 153 20 75 161 119 48 13 99 183 53 82 104 85 179 93 5 108 70 109 41 81 42 2 > 29 1 -0.19 10 -0.28 11 0.14 12 0.03 13 0.1 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.87 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 27 -0.15 3 0.51 38 0.4 43 0.15 44 0.15 47 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 7 0.14 8 -0.17 > 8.8 > 8 1 2 cation 1 2 donor 1 28 hydrophobe 5 11 14 17 20 26 hydrophobe 5 3 4 5 6 9 rings 5 3 4 7 8 10 rings 6 12 15 16 21 22 23 rings 6 13 18 19 24 25 27 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017ACE5B00000001 > 84.3481 > 41.088 > 10906281 52 17895761669277045377 11578080 2 17901383386161778525 12011746 2 18413387644197344184 13257819 37 18335712624110932486 13692115 46 18124907730773595518 13911987 19 18186802461098647373 144659 39 17169009870477879875 14790565 3 18408600366159794712 14840074 17 17822011995003901237 14863182 85 18412261714595093051 15131766 46 14852468687058098932 15575132 122 17822571612189522524 15840311 113 14418413214192129581 1601671 61 18335410253701426449 17492 54 18113898268971983390 19958102 18 18338532833346040062 20028762 73 17985525974625647999 20771845 171 17822568309317635635 21330990 113 18341038632275523056 22956985 138 17758659071336288571 23559900 14 17988354970340092545 345986 75 12319181633929249374 563151 40 17842019713864015944 58260988 647 16773807995486487342 59755656 215 18201430355732165133 > 563.97 11.09 3.71 1.94 6.29 3.75 0.02 -3.42 7.01 -1.19 -0.01 2.22 -0.21 -0.37 > 1208.235 > 315.2 > 2 5 10 $$$$