42601359 -OEChem-04252413153D 48 52 0 0 0 0 0 0 0999 V2000 -0.2715 -0.6420 -0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 1.3376 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -3.8603 1.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -4.4919 0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 0.8218 -0.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -2.7256 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 1.1611 -0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -1.7862 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -2.3290 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -0.4968 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -3.6199 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -2.7513 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.6646 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -1.8941 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 1.9145 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.3644 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.9473 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 3.1089 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 3.1891 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -0.3255 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -3.9561 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 4.3371 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 4.3768 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 0.2579 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 0.5774 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -0.5893 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 0.3137 -2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -0.2697 -3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 1.4967 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 2.1051 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 2.4926 2.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 -2.7556 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -4.7217 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 0.6086 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -1.2269 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 3.0890 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 3.2474 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -4.5977 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 5.2579 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 5.3307 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 0.4363 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -1.0425 -3.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9352 0.5575 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -0.4750 -4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 1.3609 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 2.2305 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9849 2.9340 3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 2.3862 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 29 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 21 2 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 42601359 > 0.8 > 1 122 140 180 22 99 126 85 44 20 98 127 147 132 188 142 196 176 4 43 135 102 124 117 165 96 162 94 177 30 181 107 158 149 198 160 185 34 164 55 73 111 134 121 191 41 93 63 175 190 192 68 183 40 79 18 146 136 173 65 169 201 101 17 88 108 118 77 199 115 28 189 195 145 197 161 171 74 39 27 60 72 48 54 26 86 166 172 128 29 32 138 42 174 71 5 170 47 182 57 59 167 157 25 49 119 109 144 84 9 83 104 100 186 184 131 89 14 187 64 52 66 76 21 70 133 33 114 35 153 148 69 90 50 82 23 178 200 45 37 56 61 202 137 168 97 62 103 143 31 51 112 38 8 75 125 159 87 116 16 113 110 139 92 19 179 105 53 154 15 130 3 163 151 13 6 80 81 58 91 78 123 129 36 106 155 46 150 2 67 141 156 7 24 193 120 12 152 95 11 10 194 > 46 1 -0.17 10 0.05 11 0.11 12 -0.3 13 -0.15 14 0.39 16 0.16 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.47 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 0.62 3 0.03 30 -0.14 31 -0.3 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 -0.55 8 -0.05 > 6 > 12 1 2 acceptor 1 3 cation 1 3 donor 1 31 hydrophobe 1 5 acceptor 1 7 donor 3 4 6 21 cation 5 3 8 9 11 12 rings 6 15 17 18 19 22 23 rings 6 20 24 25 26 27 28 rings 6 4 6 9 11 14 21 rings 6 5 10 13 15 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 028A0B8F00000001 > 94.8872 > 61.045 > 10165383 225 18041289815756782086 10615611 76 18059851719628045245 10674148 151 17916598544621331772 1100329 8 18335972134983587618 11049842 53 16844726409394038863 11059048 146 18266739262988692648 12708847 88 18411138001449687561 12788726 201 17617078644288288618 13583140 156 17975130947194195373 13636023 51 17024904522045628882 13965767 371 17316163026914999260 151778 21 18334290955190920652 15297060 5 16128102135548633105 15324884 4 17023733499529256103 16991981 162 17629755927762837439 19319366 153 18342744000564612353 21458453 9 17968675916274914769 21591340 35 18272359910764283568 21756936 100 18201723997728577003 21796203 349 18116994373741936930 22122407 14 18121775037794828653 23398203 216 17834405887973796065 23845131 108 18261110811648130771 283562 15 17758386762009385410 3178227 256 18188781539622173194 38570 142 18271542938943100380 4015057 19 17322919306824461559 4408954 64 16461963112126678523 469060 322 16372678790252465303 474144 1 18058454205726134441 48014 12 16600954064384538740 50150288 127 17702682076157885427 5252454 2 18114461262196818462 57527573 199 17702076227897195048 57527585 21 17697031809908274148 633830 44 18343302573893078789 > 601.32 11.29 6.2 2.3 10.73 1.66 -1.04 -13.9 2.88 -5.81 3.27 4.39 -0.49 -3.79 > 1355.726 > 311.6 > 2 5 10 $$$$