50763316 -OEChem-04232417343D 64 67 0 0 0 0 0 0 0999 V2000 0.7956 0.0226 1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -3.1381 -1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.2016 2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 3.4779 -1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.6603 0.8928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -1.5428 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 -0.1828 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -1.3526 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 0.1599 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -2.1468 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -0.6907 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -2.3099 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -1.6475 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 1.4689 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 -1.2552 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -2.8250 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -1.8500 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.2991 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -2.0971 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -1.9295 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -1.9587 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -1.4004 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -2.1982 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -2.7136 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 1.7939 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 2.3613 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 3.9036 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 3.0113 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 3.5786 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 -0.6932 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3652 1.0107 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 2.2741 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 2.2741 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 5.2055 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5265 3.5503 -3.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 -0.4188 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.3808 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -0.7069 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -3.4479 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -0.9388 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -2.3806 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 -1.8482 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -2.2623 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 -2.7681 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -1.1219 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -2.5501 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 -3.2411 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 1.1268 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 2.1367 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 3.2552 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 4.2658 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3328 0.8920 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5501 1.0832 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 2.3980 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2678 3.1518 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7491 -0.6499 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 2.2109 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 1.4217 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 5.0922 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 5.9775 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 5.5680 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 2.7222 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 3.5369 -3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 4.4909 -3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 30 2 0 0 0 0 4 33 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 30 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 50763316 > 1 > 1 131 181 174 30 130 207 140 44 110 63 188 201 48 75 135 168 209 186 161 121 71 150 89 31 211 132 177 117 109 149 74 178 101 165 112 136 49 104 169 67 42 204 127 197 196 194 184 128 64 147 108 208 124 182 80 96 15 95 212 180 148 179 154 100 91 82 115 205 83 98 193 90 68 97 190 172 138 118 164 170 191 66 57 25 126 14 92 116 142 173 93 137 185 171 129 76 189 210 18 41 134 192 145 85 27 22 160 37 175 139 144 183 32 158 29 200 151 153 105 146 61 9 202 114 23 106 159 152 166 123 79 113 94 36 141 143 58 40 56 120 24 203 199 60 19 176 51 69 73 39 55 198 81 102 195 107 111 157 84 155 187 3 47 156 125 43 72 8 86 119 54 87 206 50 28 52 45 65 88 122 20 62 78 35 70 6 133 16 33 17 38 77 21 53 99 167 59 12 11 5 103 46 13 2 4 162 34 7 26 10 163 > 47 1 -0.57 10 0.09 11 0.69 12 0.54 13 0.12 14 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.2 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.57 31 0.3 33 0.28 34 0.14 35 0.28 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 56 0.37 6 -0.24 7 -0.73 8 0.12 9 0.44 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 13 17 18 19 22 23 rings 6 14 25 26 27 28 29 rings 6 5 6 8 10 11 12 rings 6 8 10 15 16 20 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0306963400000001 > 111.6215 > 45.697 > 10554248 39 17561085778504665991 10763959 59 18340773658631865223 10864689 126 17901095327269156965 10985338 8 18195234741075784280 11411753 29 18338254725054191195 11621639 179 18266182919713701780 13878862 14 17988913449432492338 13944108 23 18342182210722197088 14400156 413 18340491042069710358 14556957 393 16630255706024574795 15082195 135 18202012018599509080 15198563 99 17840055974145031054 15274700 147 17114374300397393797 15328684 2 15791736265820301389 15439362 3 18127417959422717812 15448158 71 18196357338152457272 15530120 55 17630578234054942413 15705408 1 16409884863561731039 21033648 29 18260269667761873579 21344244 78 14274279476215890806 21779490 1 18272078427097839752 21859007 373 18260546689110166951 23516275 100 18261666082564842549 23559900 14 17775289339689128731 23569914 2 17977905165007458269 27425 322 18262796410213156242 3418910 222 17754183295365857895 397830 11 18193292986261127067 4058900 60 18199762495161364426 4144715 1 18266191693529690259 44880568 143 18342177744472257497 46194498 28 18343027696091999590 57724786 102 18341334491351065074 58902169 19 16773231761251882863 5951187 136 18408321068889551394 6086070 43 18267300941389331483 > 681.86 19.18 5.82 2.19 27.27 7 1.05 16.29 2.39 -5.68 3.19 1.45 0.17 6.9 > 1466.324 > 372.5 > 2 5 10 $$$$