72677190 -OEChem-04262423483D 66 71 0 1 0 0 0 0 0999 V2000 4.2427 -3.5574 -0.3824 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -6.1236 1.2214 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6884 -0.9161 2.4455 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 4.8966 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -0.4222 -2.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 3.5711 2.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -1.5252 -1.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 1.2563 -1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 3.3749 0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 1.2954 -0.6164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 0.2291 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -1.0826 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.5550 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 0.6295 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 1.4411 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 2.4478 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 2.5397 -0.8928 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4686 1.7465 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -2.8933 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 2.9761 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 3.7244 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 0.6234 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 1.1320 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -3.9026 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 3.6128 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 1.7592 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 2.9814 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -4.1824 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -4.5584 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.7304 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -5.4940 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -5.1182 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -5.7738 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 -0.6496 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 1.5540 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 4.8228 2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 -1.2058 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5031 0.9978 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 -0.3821 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -1.6878 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -0.9664 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -0.9622 -3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.0254 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 1.3647 -3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -0.2371 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 2.6590 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -3.0744 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -3.0777 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 4.2260 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 3.5989 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 3.8572 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 0.1784 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 4.5612 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 1.2777 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 2.3020 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 5.6360 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -4.3505 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -5.3358 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 -6.5023 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -1.3419 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 2.6308 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 5.1467 3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 4.7246 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 5.5936 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -2.2805 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1398 1.6386 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 31 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 56 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 49 1 0 0 0 0 10 22 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 M END > 72677190 > 1 > 1 16 179 26 169 138 30 63 94 54 161 192 88 57 178 182 208 123 197 220 129 164 97 72 146 200 124 135 188 68 55 147 105 154 143 61 75 209 142 187 103 173 65 213 165 96 218 140 84 36 132 35 207 125 219 27 223 5 11 194 122 38 228 168 76 120 83 20 53 98 204 69 85 189 222 136 47 144 159 171 28 78 148 48 199 109 14 95 175 210 6 51 128 104 185 162 101 121 214 25 149 183 112 90 225 18 212 17 115 113 107 160 190 131 92 191 74 102 91 110 64 3 221 126 24 157 151 86 150 167 205 119 60 9 79 227 81 108 33 22 37 58 34 52 114 134 15 201 198 8 117 70 215 71 45 139 111 41 2 39 87 163 62 106 66 80 42 152 32 46 224 100 153 217 12 226 127 7 196 206 23 216 40 174 195 82 19 186 43 130 29 180 184 49 56 73 93 193 145 99 77 176 10 166 141 21 211 4 203 44 181 137 202 155 89 116 118 50 170 156 177 59 133 158 172 13 31 67 > 51 1 -0.19 10 -0.55 11 0.16 12 0.21 13 0.21 14 0.3 15 -0.16 16 -0.33 17 0.48 19 0.41 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 0.19 29 -0.15 3 -0.19 30 0.12 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.68 49 0.27 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.69 8 -0.66 9 0.03 > 8.2 > 14 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 4 7 11 12 13 rings 5 9 15 16 18 20 rings 6 18 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 8 11 14 15 16 17 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F74600000001 > 115.9523 > 71.232 > 10074138 170 17691943266010923144 10190108 129 18338531775945405692 10258939 38 16516543079514279806 11070050 100 18201431523483040256 11534866 41 18126579031940377995 12218070 45 17833539476762573937 12788726 201 16685684024121426566 13008946 335 18270682107517316912 14040221 275 18120097440626717130 14444916 359 18341047515175590140 14910700 183 18339077223764567033 15347590 135 18192150387595387586 15475509 35 18189915144679505335 17909252 39 18117289046963393219 18393751 57 18195520609097364457 19315092 285 18200323113252843171 19611394 137 18120368762243645978 21703447 108 18266169548656472077 21796203 349 18126290744085816878 22889206 1 18340768144094362827 22956985 138 18190463766558554678 24180151 46 17917703583260328928 244849 19 18116140092088707581 24893989 43 15147496291179425697 3178227 256 18341896290717591512 4353968 344 8716624205395843728 4616759 239 16749848245722691386 50742298 180 17030521090162217739 6376802 137 17686343066527930050 6679774 75 18189059870719960636 79837 15 17979348986518670582 86090 222 18115322097765043442 9896288 288 17692242359391569578 > 743.25 12.96 9.51 2.36 24.11 12.91 0.04 -6.22 12.44 -14.71 4.76 0.23 -1.1 4.2 > 1643.838 > 401.3 > 2 5 10 $$$$