71777433 -OEChem-12282220193D 36 37 0 1 0 0 0 0 0999 V2000 3.7920 -1.0825 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 0.9340 -0.0116 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 0.9473 0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2108 0.4705 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -0.4246 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 2.3614 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -0.0459 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 1.4803 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 -0.4318 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -1.3964 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 0.8279 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 0.0980 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 -1.8733 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 0.3513 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 -0.9993 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -0.2496 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 -0.9672 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 0.2987 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -0.3580 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 1.2683 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -1.0425 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.9420 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 2.3727 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 2.7234 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 3.0845 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 2.4642 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 0.8282 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.6558 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -2.0869 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 1.8819 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 0.6639 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -2.9247 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 1.0315 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -1.3704 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 -0.0077 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -1.4388 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 71777433 > 0.6 > 3 132 31 62 88 16 81 111 151 73 60 75 171 17 159 120 23 152 11 55 115 142 143 77 15 109 56 136 90 57 98 63 153 99 65 155 2 107 148 145 54 170 124 48 160 114 50 163 70 64 100 101 5 21 32 157 105 39 29 41 67 20 102 150 18 126 164 129 134 24 28 44 19 104 93 80 167 97 61 27 13 46 30 146 96 1 52 130 22 127 25 94 7 49 165 138 162 161 95 174 43 76 53 51 35 125 68 6 26 141 45 4 59 119 86 144 128 122 71 78 118 137 12 112 9 82 103 58 33 166 169 66 131 40 117 8 87 47 69 147 14 110 116 36 149 154 139 38 113 85 10 92 156 106 123 140 34 168 158 135 172 42 83 91 37 79 108 72 84 173 89 74 121 133 > 24 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.01 2 -0.81 29 0.15 3 0.27 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 5 0.45 7 -0.14 8 0.27 9 -0.04 > 5 > 4 1 1 acceptor 1 2 cation 5 1 9 12 16 17 rings 6 7 10 11 13 14 15 rings > 17 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04473C9900000003 > 36.2065 > 20.297 > 10465860 250 18343300375228739745 10803635 8 17530953675409850847 11046707 91 18333167275935007915 11128504 68 15864074286319327862 12236239 1 17676488324370015210 124424 183 18343298180859082741 12596602 18 16128654184595982271 13288520 33 18260830393048232047 13675066 3 18201716262661334053 13685833 64 18335704979195733203 13740256 8 18410013277308192955 1420 363 18272653433398104014 14251731 8 18186798067826949839 14251764 18 18341057397820920185 14252887 29 17846787295081812566 14341114 176 17632579353390079800 14386348 63 18343866606173321334 15880784 105 16988555835857430367 17804303 29 18408604794887410751 17834072 33 18187651331641755420 17834072 8 18260259738345436125 1813 80 18113341898908551028 18186145 218 14346076468628112885 18222031 100 18113903732777032428 187816 3 14201117894629612173 19141452 34 18060135474916184471 193927 3 18261403272881886051 19784866 240 18335428962737047821 200 152 16443344243845482908 20374829 77 18113896078802490899 20871999 31 17167852050685232445 21033648 29 17274524452318934561 21250096 35 18411697681829865323 21267235 1 18261681445582653547 2297311 6 18271816696111175068 23035841 295 18335140865258669242 23175994 123 18272650151858623009 23402539 116 15140956223390299038 23557571 272 18058735693529678404 23559900 14 18411974788899104808 23622692 118 17843389929144191879 239999 70 18413108364656076254 26918003 58 18341608209252653776 298252 57 8718826496318900620 3004659 81 18186805794209371326 314173 85 18131356297265116633 351380 180 9655573011140582162 351380 3 17967530177133721450 42 15 18342739628440320061 4214541 1 18407759222963971773 4325135 7 18186804720984616092 5104073 3 18338807839774604673 559249 180 18187358801566930603 7495541 125 15647348462578170024 8863177 126 17460895118313308931 > 339 12.11 1.76 0.99 3.82 0.38 -0.06 -5.49 1.38 -1.06 0.12 0.57 0.23 0.31 > 706.676 > 194.9 > 2 5 10 $$$$