60320699 -OEChem-04262421303D 50 53 0 1 0 0 0 0 0999 V2000 0.1787 -0.7777 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -2.2079 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 -0.5492 0.0368 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0449 -0.9863 0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -1.4505 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -1.3214 0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6858 -2.6247 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -0.1729 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.9535 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -1.8051 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 0.4515 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -0.9268 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -0.7349 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 0.2033 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 1.6966 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -0.4188 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 0.8587 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 1.2004 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3494 2.6936 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 1.1646 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 2.4456 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 0.1248 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -1.2793 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 2.4845 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 0.4022 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6991 2.7603 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6308 1.7226 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -1.4759 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -2.5741 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -3.4453 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 0.7012 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.1173 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -3.8654 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -3.1577 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -1.6868 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 -2.0712 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -0.1461 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.7131 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -1.8924 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 -0.7553 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 1.9208 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 1.6727 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8981 1.0085 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 3.6623 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3938 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 3.2219 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 3.3081 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 -0.3907 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 3.7868 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6902 1.9437 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 60320699 > 0.8 > 1 92 101 53 156 128 105 20 61 88 8 90 127 120 148 67 91 34 169 29 86 10 111 17 130 22 144 136 121 82 129 93 64 52 131 74 145 27 9 117 62 54 109 165 73 99 6 11 80 78 138 18 174 118 160 81 5 106 42 139 119 124 125 152 154 19 15 89 102 31 68 63 35 162 146 13 163 71 4 44 23 108 95 7 142 176 157 50 55 115 113 51 59 159 12 137 84 60 70 25 32 75 77 167 37 14 100 33 40 79 85 76 132 133 166 122 170 24 114 66 38 97 49 158 172 143 39 126 94 161 147 45 36 46 140 116 87 168 175 28 69 41 104 57 3 98 47 149 56 141 135 96 173 153 134 48 72 21 110 151 2 16 150 107 58 155 123 30 164 43 26 65 103 83 112 171 > 36 1 -0.57 10 0.37 11 0.1 12 0.3 13 0.62 14 -0.15 15 -0.15 16 0.12 17 -0.18 18 -0.15 19 -0.15 2 -0.57 20 0.03 21 -0.15 22 0.09 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.84 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 0.3 8 0.37 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 6 11 14 15 18 19 21 rings 6 20 22 24 25 26 27 rings 6 3 6 7 8 9 10 rings 6 5 16 17 20 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03986BBB00000001 > 94.344 > 40.622 > 10 15 18259708908716078977 10050765 1 18410573977005771523 10411042 1 17835523714049133846 10554248 39 17489312936234444486 10595046 47 18339919445265829846 10674148 151 17894631449323641080 10835480 77 18342454859229091560 10906281 52 17417548942409209539 11135609 201 18270409283412037609 11578080 2 17273390963648173352 12107183 9 18263916645068379666 12788726 201 17418099767390607273 12895836 83 18411416207570423659 12895837 130 18263368147421296773 13073987 5 18261673765437739186 13167372 99 18409728465484960048 13402501 40 18410292501865231813 13673619 4 10953459621889819439 13690498 29 17416395683751102623 13785724 45 17980762632867547942 13911987 19 16702026408483138951 14251764 30 8574425422418959693 14790565 3 18267587901746030857 14933364 13 18410295808794266709 15183329 4 18413103970028553433 15238133 3 18114471149375434556 15392192 104 14997151098115774401 15400415 2 18412544335980360342 15419008 145 18042955498727618104 15604295 49 18056192716994366880 16126227 98 18341899589400083713 17980427 23 18187929550700739087 18608769 82 18339364175789782019 19611394 137 17969518159704467467 20157964 124 18343868792670007246 20281389 69 18335140869374138977 20511986 3 17988353858581554322 20691028 202 18411698751899915681 20715895 44 18341332210586001376 21033648 29 18129649928824122416 21315764 268 18261952942844122069 21421861 104 17750218254567464570 21424621 283 18114183033751250891 21756936 100 18113899386175463131 21859007 373 17896876565213711349 23559900 14 18201721713381735526 23569914 2 17622392399107402433 23569943 247 16662304270893409514 249057 3 18342176614405852550 2838139 119 18412257359044983669 2916195 48 18335422361657215497 3493558 16 18410580625361626452 3633792 109 17846225410807885558 4073 2 18187368783081723258 4098825 35 18342457054063024275 4144715 1 18336557091463457107 4516262 110 17895182303905409911 5104073 3 18113897182250721874 5283173 99 18411417345066889496 5385378 56 17313380093922938330 57724786 102 17023757852009505668 59682541 35 18187097144307932593 5969126 39 18055347192541615871 59755656 520 17240483619657560547 6086070 43 17131826616377747898 6327066 14 18337384955980598373 636775 72 18267862955398942232 7808743 9 18410288125788610985 > 528.97 18.94 3.21 0.96 1.52 0.32 -0.23 14.08 -0.21 1.29 0.22 0.17 -0.23 0.55 > 1151.949 > 286.1 > 2 5 10 $$$$