54733220 -OEChem-04262423253D 34 37 0 0 0 0 0 0 0999 V2000 -1.2643 2.5272 0.1017 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -3.5861 -0.1368 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -2.8795 0.9771 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 -2.7961 -1.1901 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 0.6272 0.0157 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 3.4257 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 -1.0951 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -0.6996 -0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 1.2807 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -0.0419 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 0.2281 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -1.2329 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 1.1503 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 1.5739 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -1.1483 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 0.1062 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 2.0655 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -2.5980 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 0.2402 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -0.3053 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 1.1713 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -0.3372 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 0.9484 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -0.2064 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 1.0794 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 0.5020 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.0410 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 -1.6862 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 1.4806 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.8882 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 1.4025 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9171 -0.6546 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 1.6299 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 3.6002 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 M END > 54733220 > 0.6 > 1 2 > 32 1 -0.08 11 0.06 12 -0.14 13 0.3 14 -0.01 15 -0.15 16 0.31 17 0.12 18 1.16 2 -0.34 20 0.62 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.34 5 -0.19 6 -0.53 7 -0.57 8 -0.49 9 -0.57 > 2 > 8 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 10 11 13 14 rings 6 19 22 23 24 25 26 rings 6 8 11 14 17 20 21 rings 6 9 10 12 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 034329A400000001 > 61.9363 > 40.743 > 10411042 1 17906733953556483183 10675989 125 17253422411059983229 10906281 52 18263380130939091937 1100329 8 18266458887491629993 11488393 25 17201093490901602287 11578080 2 13612868135904325953 11963148 33 18338509841701172287 12107183 9 17467340137315403320 12236239 1 18113335302350564760 12390115 104 18201167546251072665 12403814 3 17603862303884037317 12838862 33 18339906161802167813 12839892 36 18265319634515711715 13140716 1 18194962074242819883 13631057 29 18272083916719125513 13785724 45 17543061287244837386 13862211 1 18339639040220947591 14466204 15 18339358561328984033 14790565 3 18410297990717255060 15042514 8 18265898149773914019 15131766 46 16010737154954154604 15196674 1 18338798905488150259 15927050 60 18411699863864279502 16087824 20 18413105079691981911 17980427 23 17822021882493610845 18681886 176 18409442617751910096 19591789 44 18411980256629329485 20028762 73 18058728156184133287 20511986 3 17967802878062107772 21033648 29 18059278920729416296 21236236 1 18411700976391664529 21267235 1 18410861001237366873 21279426 13 18198628735442601902 21756936 100 18342729715692737436 22182313 1 18198650815495625702 23366157 5 17827927221727938299 23402539 116 18342451560456818757 23559900 14 17910106915394794427 23569917 315 18409450250035960603 283562 15 18341615871991619113 3004659 81 18336549318664193466 3178227 256 18337404828714785603 335352 9 18411136982423489597 34797466 226 17774451589654788444 350125 39 18410575098171038217 3759504 43 18260833708525873987 474229 33 18410292510528246319 484989 97 18046901852434686231 5104073 3 18193001418020813897 5265222 85 18269560593315090206 5486654 2 18341612603215434429 59755656 520 18409725153975601774 6669772 16 17988648445698203894 7226269 152 18131633374496224344 9981440 41 18334864883344787651 > 488.12 13.2 3.07 0.83 12.43 1.51 0.02 -5.16 -0.32 -3.6 0.13 0.69 0.1 -0.69 > 1095.967 > 261.7 > 2 5 10 $$$$