6814860 -OEChem-05032422063D 54 56 0 0 0 0 0 0 0999 V2000 3.8119 0.8238 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -1.0977 -1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 -1.0484 2.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 3.3353 2.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 0.4101 -2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -3.0529 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 2.0624 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -1.7704 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -2.2232 0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 1.9553 0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 2.1807 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -0.7293 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 0.2701 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -1.2821 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 0.7164 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -1.2189 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 2.2285 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -0.8355 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 0.1637 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -2.0353 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 1.7038 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.7015 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 2.5815 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -1.3636 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -3.0698 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.5880 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 0.9857 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 2.5480 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -1.6818 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 1.0883 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -3.4144 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.7420 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 2.6749 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 1.9506 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -2.0624 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 1.4882 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 2.7513 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 2.5820 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 -1.2665 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 0.5099 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.8812 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -0.9247 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -2.9693 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.5914 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -3.5845 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 0.9531 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 0.3565 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 3.0928 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 1.3355 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 2.7977 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -4.1836 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 3.3009 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 -1.4295 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 0.6276 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 29 1 0 0 0 0 3 53 1 0 0 0 0 4 23 2 0 0 0 0 5 30 1 0 0 0 0 5 54 1 0 0 0 0 6 32 2 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 9 22 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 11 26 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 3 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 3 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 42 1 0 0 0 0 24 29 2 0 0 0 0 24 44 1 0 0 0 0 25 31 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 33 2 0 0 0 0 28 48 1 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 M END > 6814860 > 1.2 > 1 18 19 35 80 99 6 13 48 74 14 98 41 58 7 76 52 34 100 85 69 16 45 97 88 39 23 38 8 22 94 10 26 36 55 25 53 79 28 15 37 78 70 30 31 65 57 49 59 81 60 50 101 47 61 46 86 72 56 27 75 33 43 40 4 9 87 17 24 54 42 20 29 11 12 89 90 64 63 73 62 77 96 68 3 66 51 92 84 21 5 95 82 71 67 32 102 44 2 83 91 93 > 50 1 -0.36 10 -0.41 11 -0.52 12 0.09 13 0.08 14 -0.15 15 -0.15 16 0.54 17 0.34 18 -0.15 19 -0.15 2 -0.57 22 -0.05 23 0.57 24 -0.15 25 -0.15 26 -0.05 27 -0.15 28 -0.15 29 0.09 3 -0.53 30 0.09 31 -0.14 32 0.54 33 -0.14 34 0.54 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.45 54 0.45 6 -0.57 7 -0.57 8 -0.41 9 -0.52 > 10 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 12 13 14 15 18 19 rings 6 20 24 25 29 31 32 rings 6 21 27 28 30 33 34 rings > 34 > 0 > 0 > 0 > 2 > 0 > 1 > 1000 > 0067FC8C00000001 > 94.0541 > 74.115 > 10290309 65 18340499884949020822 10675989 125 17110997150174430908 10864689 126 18266743472109085204 12643181 29 18408318861866619800 13402501 40 18411982442789029044 15975801 100 17314215696943005004 16067689 68 14978553859992146158 17492 54 18042670733937177951 18608769 82 18334581252531422427 19319366 153 17532366465878004090 20764821 26 18408321115938570357 21033648 29 18410284848739289050 21360443 126 18260827089939066724 23559900 14 18410848901914411896 244849 19 17630871880214251360 3052486 1 18040714788297087136 3383291 50 18411692219180467599 354706 132 18190185598453812652 4073 2 18412821404689857896 437795 51 18337389336847363413 469060 322 17313684701614616547 508706 21 18334572490260393259 5171179 24 18198617920398530113 57828716 16 16515680065553622921 6086070 43 18412535510123176258 > 638.69 15.67 4.28 1.76 15.65 0.62 0.22 -1.37 4.35 -4.96 -1.15 -1.2 -0.17 3.48 > 1368.844 > 349.2 > 2 5 10 $$$$