46920274 -OEChem-04252422553D 49 51 0 0 0 0 0 0 0999 V2000 2.9505 0.9813 -1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 2.3323 0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 1.4622 0.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4655 0.8745 0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -2.6205 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -2.6685 -0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.3086 0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 -2.4228 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -0.4358 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -1.1058 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -1.5593 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -0.5154 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5858 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -0.8195 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 0.0044 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -1.5552 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 1.2235 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 0.8396 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 1.3187 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -0.1821 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -1.0174 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 1.6110 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 0.5891 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -0.7252 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 0.3138 -3.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.9980 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 1.0202 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3672 -0.2181 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 0.5263 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -1.6111 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -3.6214 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 0.5004 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.0205 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.5291 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -2.0584 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 2.6348 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 -1.5656 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 0.5066 -3.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.7079 -3.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -0.7638 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 2.2929 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 3.5017 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 3.7504 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9016 1.6231 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2876 -0.0246 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 1.1993 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2760 -0.9460 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2562 -0.6814 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3821 0.1899 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 34 1 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 46920274 > 1 > 1 30 26 40 33 3 37 14 39 15 23 28 10 22 9 13 2 8 21 29 18 12 38 24 41 34 27 35 7 20 36 43 5 31 11 42 32 6 16 44 25 17 19 4 > 37 1 -0.36 10 0.23 11 -0.24 12 -0.15 13 0.08 14 -0.15 15 0.12 16 0.71 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.05 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 10 11 12 rings 6 15 19 21 22 23 24 rings 6 9 13 14 17 18 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CBF25200000001 > 115.2555 > 55.825 > 10 15 18334574646291732722 10162869 55 17822286933826643431 10670039 82 18263946361683025636 10674148 151 9583522014077131582 10693767 8 12030973317410889860 10939801 23 18261113041232308716 11724838 91 18259984894434584071 12596602 18 17312825995823013929 12633257 1 16370727075899018474 12760667 363 7925912573830958507 12838862 33 18339346527273504581 13402501 40 18201716279852285864 13533116 47 16660923266771280531 13540713 5 13469317010690214446 13685833 64 8142084264701328075 13914758 101 15864345814747997005 14394314 77 18270970038189492145 15131766 46 15721670050100563326 15348495 7 15213312962222302289 15419008 145 18115292394704985408 15840311 113 18114464544095612668 15961568 22 18409170986950849357 18608769 82 18343018939265502627 19611394 137 18042980954850777187 20554085 129 17703497857993799186 21150785 3 15626223528762684131 21521239 73 11887687195466948036 22149856 69 18268171794344583755 24771293 8 18343304752354542689 25269216 80 16271347717549040701 3472631 163 18202003278557352252 34797466 226 17489875933896716285 38570 142 16880227583235283398 4098825 35 15697453125877748785 44249763 50 17345737703020825282 465052 167 10665232536020660234 5104073 3 18191595155671050779 513532 50 18129393631040776838 5385378 56 18335415743334834266 58260988 587 12396883142103297790 59682541 35 18409168840178922955 6371009 1 18335139803943155797 653340 110 18192713337079316780 9981440 41 18334020496969472451 > 531.94 21.28 2.43 1.32 6.6 0.04 -0.96 -8.72 6.74 1.05 -0.19 -2.61 -0.36 -0.28 > 1149.017 > 293.1 > 2 5 10 $$$$