44142734 -OEChem-04252423553D 83 87 0 1 0 0 0 0 0999 V2000 -0.6020 -3.3850 1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -0.6997 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 2.8925 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -0.6859 1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -3.4761 0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -0.1867 -0.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 3.1557 0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 1.2615 1.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -2.7894 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -3.9960 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.9230 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -3.7448 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -2.8663 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -3.2425 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 -2.4597 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6860 -3.3636 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -3.9190 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -2.8504 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4891 -2.9931 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 -1.0175 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4674 1.2238 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 1.9322 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6074 1.9058 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 3.3224 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5878 3.2962 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 4.0046 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 4.0806 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 3.3041 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 2.4985 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.2010 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 0.6489 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.9062 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 2.4419 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 0.5239 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.2574 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 1.7931 2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 0.1623 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 2.6847 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -1.1386 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 1.0115 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 -1.5903 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 0.5599 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 -0.7411 -2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -2.1597 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -4.9350 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 -4.0995 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -1.1327 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -1.4345 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -3.2076 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 -4.6739 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -3.4698 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -2.3297 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 -2.5917 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -4.3816 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -3.0456 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -3.9604 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -4.9396 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 -3.8091 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -2.1159 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 -2.0059 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -3.3828 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3754 -0.6201 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 1.4449 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5175 1.3662 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4756 3.8273 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 5.0878 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 4.9861 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 4.4127 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 3.5553 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 -0.1974 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 1.3620 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 1.9064 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 2.8990 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 0.7981 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 1.7549 3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 3.2055 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 3.1420 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 2.8291 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 -1.8122 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9703 2.0263 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -2.6033 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8490 1.2209 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -1.0927 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 2 0 0 0 0 3 28 2 0 0 0 0 4 34 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 62 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 69 1 0 0 0 0 8 31 1 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 19 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 63 1 0 0 0 0 23 25 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 35 1 0 0 0 0 32 72 1 0 0 0 0 33 36 2 0 0 0 0 33 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 80 1 0 0 0 0 41 43 2 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 44142734 > 1.8 > 1 137 220 98 43 132 95 14 180 183 149 139 159 168 228 219 42 202 110 184 44 164 216 144 227 80 17 148 236 35 192 191 158 107 145 45 235 232 67 178 167 138 124 22 36 135 2 69 154 131 118 50 153 174 222 10 108 224 109 106 157 115 129 123 172 32 122 89 81 59 152 212 128 27 133 82 114 113 73 60 225 111 61 127 52 223 94 97 119 15 146 221 41 78 85 28 140 24 141 215 185 190 179 196 205 58 83 62 19 37 194 155 30 206 16 229 162 70 29 163 57 170 173 199 231 88 47 226 93 39 72 201 181 86 197 90 54 46 4 51 18 84 102 142 130 209 112 11 211 5 214 74 200 134 175 20 230 91 66 207 92 79 218 33 189 171 176 25 96 160 195 68 143 177 65 49 116 21 187 156 117 213 103 182 126 161 105 77 121 87 234 169 99 48 204 147 150 193 9 151 101 186 188 165 31 203 120 34 12 63 71 104 40 26 76 208 53 75 136 210 6 198 233 56 23 13 38 64 166 125 100 3 217 7 55 8 > 52 1 -0.57 14 0.57 15 0.06 16 0.3 17 0.3 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.2 28 0.57 29 0.12 3 -0.57 30 0.09 31 0.44 32 -0.15 33 -0.15 34 0.54 35 -0.15 36 -0.15 37 -0.14 38 0.3 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.55 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 69 0.37 7 -0.55 72 0.15 73 0.15 74 0.15 75 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 0.06 > 15.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 9 10 11 12 13 rings 6 21 22 23 24 25 26 rings 6 29 30 32 33 35 36 rings 6 37 39 40 41 42 43 rings 6 5 15 16 17 18 19 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A1908E00000001 > 123.5201 > 55.825 > 10462674 296 17045406334159674430 11763389 116 18202286900828352878 11991303 11 18261392209446870092 12522641 33 18264759971273257061 13811026 1 18343015609884807782 14725015 67 18192422199111388283 15160630 1 17840317618652262785 15276724 80 18267872873047439016 15351339 4 17982716495231722321 15444296 8 17679042597261044043 15968369 26 17765130793024754742 17852330 162 18340215181132207076 21779490 112 18266468607034484509 23569943 247 15338272334476880236 23576562 1 18188503462419216580 238918 7 18272078431560702303 25223398 141 18410579509128727780 3534868 343 16113443845733093342 44880168 125 17917432102630479518 49967989 163 18260270788599982529 5265222 85 18410852170606005372 5776283 40 18340204099092891033 58902169 19 17603308129440663644 > 841.52 20.87 6.81 2.09 31.93 1.94 -0.4 -5.78 8.27 -11.46 0.42 1.74 0.55 5.65 > 1804.105 > 462 > 2 5 10 $$$$