69812662 -OEChem-04262410563D 46 49 0 1 0 0 0 0 0999 V2000 1.4134 -2.7193 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 -0.6559 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -0.4064 -0.9388 N 0 3 2 0 0 0 0 0 0 0 0 0 2.2890 0.8316 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -0.2955 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -1.7033 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -0.5051 -2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 0.7171 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.7511 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -0.6086 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 2.1049 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -0.1737 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -0.3170 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.9052 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -3.1191 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 3.2623 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -0.0733 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -0.2165 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -0.0947 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 3.1620 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 0.0094 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 -1.1433 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 1.2621 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 -1.0435 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 1.3621 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8118 0.2094 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 -0.5747 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.4147 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 0.3858 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 2.2095 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -0.1590 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -0.4106 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 1.8684 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -3.3718 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -3.2035 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -3.8894 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 4.2371 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 0.0203 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -0.2350 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 4.0601 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -1.5476 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 -2.1278 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 2.1708 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 -1.9409 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5341 2.3375 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8751 0.2873 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 1 3 1 M END > 69812662 > 0.6 > 1 2 6 7 3 4 5 > 38 1 -0.57 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 2 -0.53 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.36 40 0.15 41 0.45 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.36 6 0.95 7 0.5 8 0.03 9 -0.12 > 2.2 > 6 1 1 acceptor 1 2 donor 6 21 22 23 24 25 26 rings 6 3 4 6 8 9 10 rings 6 4 8 11 14 16 20 rings 6 5 12 13 17 18 19 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042941B600000001 > 96.0702 > 30.469 > 10165383 225 18041849531969276476 10595046 47 18341050822131044401 10670039 82 16558210248873771545 11405975 8 18408328778845801547 11545043 162 17240473664081493701 11640471 11 17917149528294887764 11724838 91 18130781287407492655 12107183 9 18050853217597806577 12236239 1 17774996903860049206 12403259 118 18201717336936193745 12422481 6 18341047415816615345 12616971 3 18131628989645390135 12633257 1 17241595307591674592 12788726 201 16988857072437593729 13140716 1 18193263312510607834 13533116 47 18261114058574496859 13583140 156 18262785286231249511 13785724 45 18053951653933698286 14211702 104 17169001143890805891 14223995 32 17610331646415837333 14341114 176 18411419488192279587 14849402 71 18335703901138284352 14955137 171 18340491067438684374 15250474 111 18271234045465300111 15348495 7 18333454257550396531 15475509 35 16806148996356824856 15475509 84 18199464364153838840 17844677 252 18339932532864344833 17980427 23 17345167026705821948 18785283 64 18188207706021514332 19377110 9 18129656538915992823 20157964 124 18413671310224736149 20505436 4 17987235715322039860 20715895 44 17986112895039409561 20739085 24 18334575763468993908 21033648 29 17168687713766438829 21315763 129 18408884010611356953 21315764 268 18334855001099987613 21344244 78 18129368337540131008 21756936 100 17840302552059436172 21792934 111 18114468878071197913 21859007 373 17532075117673429973 23559900 14 17845393075873199423 239999 70 18059586766720882535 25147074 1 17916571168093683247 3178227 256 18335134307238929168 3286 77 18114464470189365199 3411729 13 18338238279713929556 3472631 163 15697703913524191456 34797466 226 17917444146309108005 4073 2 18041286568598190411 4144715 1 18337119960571648529 4340502 62 18341055206944955195 474 4 18341332300717303384 5104073 3 18337685161340997953 513532 50 18272101508541284148 57816373 69 18125435320145646015 67856867 119 18412262856987802625 8272917 22 18411702105952083156 8988823 20 18408322194371013535 9937071 3 17677906811569354451 9999458 23 18336548313335696596 > 518.35 13.46 2.91 1.42 22.63 0.79 0.68 0.82 -5.81 -4.86 -0.44 -0.79 -0.25 -0.29 > 1148.114 > 276.7 > 2 5 10 $$$$