46046074 -OEChem-04262413253D 55 58 0 0 0 0 0 0 0999 V2000 3.2889 -2.2306 1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 -0.3895 -2.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -0.8333 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -1.6971 -0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 1.4640 0.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.9626 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 -1.0862 2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.2685 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 -1.3908 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 0.1835 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.2475 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 1.4873 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -1.1828 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -1.7264 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -2.0763 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -1.5972 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -2.1407 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 2.3036 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.8822 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -2.5199 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 3.5147 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 3.0932 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 3.9095 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 -1.4110 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 -0.7981 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 0.2041 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -0.1982 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 0.7542 2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 2.3621 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 2.0611 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -1.2000 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -1.4437 3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 -1.3619 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.9014 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 0.8018 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -0.2408 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 0.4119 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -0.8414 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -1.7393 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -1.5450 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -2.4973 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.0067 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 1.2878 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -3.3692 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -2.9126 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 4.1505 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 3.4039 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 4.8530 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -2.5580 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2229 -1.4012 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 -0.2826 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -1.2204 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 0.4785 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 3.3668 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 2.8199 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 49 1 0 0 0 0 5 26 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 46046074 > 1.2 > 1 97 141 153 163 103 161 74 148 126 164 38 188 76 190 166 53 140 112 139 104 145 78 131 25 178 173 171 85 189 56 88 20 29 19 68 13 60 125 109 108 110 122 57 55 146 169 69 83 51 82 179 128 30 176 3 95 119 150 100 114 170 59 45 172 28 90 89 73 86 183 191 87 63 181 80 11 111 48 180 123 98 43 31 186 121 160 2 151 92 129 94 136 21 137 107 49 144 64 156 8 116 120 184 132 154 130 66 101 54 93 44 118 71 10 168 155 152 117 65 75 192 159 149 185 84 50 15 99 174 34 72 162 23 158 40 79 165 18 127 124 134 102 26 14 96 142 177 147 42 61 106 91 115 157 81 12 77 187 46 39 16 175 133 62 167 9 58 7 24 35 143 47 41 105 22 17 32 113 182 52 4 135 27 70 6 5 37 36 67 33 138 > 49 1 -0.57 10 0.44 11 0.12 12 -0.14 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.2 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.44 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.48 30 -0.15 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.1 7 -0.2 8 -0.2 9 0.63 > 10.6 > 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 11 13 14 15 16 17 rings 6 12 18 19 21 22 23 rings 6 5 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02BE9B7A00000001 > 92.6625 > 35.522 > 10615611 76 18341629122134135745 10670039 82 17774176689876836637 11545043 162 15864059958182009711 11578080 2 16702305676627485148 12422481 6 18270675351454482656 12633257 1 18334572464490706558 12978246 48 18272664424256578289 13257819 101 15266767914814029250 13583140 156 17894630319182810839 13782708 43 16008745788756158114 14950920 106 17967541194299595547 15021287 119 18333728000953010354 15297060 5 16986345753414356537 15475509 8 18341627988479379470 16991981 162 17626119890101960119 16993438 75 17681532767659930413 17980427 23 18130211744684332356 21304253 335 17917704721500403782 21772528 278 16890660990431825565 21792965 11 12289807518957333128 22122407 14 18259983748184686221 23569943 247 17828450645462293802 38570 142 18045807803324296868 392239 28 18113904888007502379 513202 73 17902223417709735554 5895379 119 17917721213773744605 6009941 240 16589970639180298262 6371009 1 18272922852433088351 7064713 232 17989210300497760617 86090 222 15671282228050127337 > 590.7 13.48 3.99 2.96 8.69 3.44 -1.04 1.35 -10.29 -1.29 1.64 -0.38 0.23 -5.2 > 1267.295 > 323.1 > 2 5 10 $$$$