46495930 -OEChem-03282414563D 51 54 0 0 0 0 0 0 0999 V2000 6.8234 -0.3823 0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 1.8076 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -1.2537 -0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -2.0378 1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.8680 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3117 -0.7631 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 -2.6145 -0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -1.2906 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 3.1960 0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 0.2701 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 1.5207 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 0.6021 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -0.2191 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 2.3511 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 1.8799 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 0.5975 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -1.7767 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 0.1315 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -2.1638 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -2.8196 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -2.6851 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -1.9111 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -2.4327 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -3.3630 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 1.0115 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 1.5255 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 3.6595 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 2.8738 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 -0.4241 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 1.8805 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -3.1492 2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 5.1112 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -1.2048 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 3.3354 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 2.5173 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3453 0.8531 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5840 0.1562 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -2.9849 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -1.6117 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -2.5326 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -4.4531 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 0.9149 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 3.2878 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5847 1.5439 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -0.9646 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -4.0332 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -3.3622 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -2.8939 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 5.2439 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 5.5995 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 5.6142 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 18 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 24 2 0 0 0 0 8 29 1 0 0 0 0 8 45 1 0 0 0 0 9 27 2 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 46495930 > 1.2 > 1 65 78 35 119 14 52 112 117 97 27 17 103 93 56 110 81 76 58 44 75 36 13 61 79 62 7 111 55 51 64 90 80 16 102 24 96 63 73 11 19 71 38 88 46 12 100 116 66 83 48 67 23 105 108 72 115 68 74 31 101 57 45 106 53 32 54 77 107 47 21 122 28 89 91 50 22 104 8 109 25 85 82 118 9 37 94 113 59 114 18 121 99 20 43 40 26 95 41 84 87 42 120 39 15 98 92 70 29 86 33 10 34 69 49 6 30 3 60 4 5 2 > 43 1 -0.36 10 0.08 11 0.08 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.56 17 0.08 18 0.63 19 0.08 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 0.09 26 -0.15 27 0.17 28 -0.15 29 0.54 3 -0.23 30 0.16 31 0.28 32 0.14 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.06 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.57 6 -0.57 7 -0.51 8 -0.37 9 -0.62 > 8.6 > 12 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 2 10 11 16 rings 6 10 11 12 13 14 15 rings 6 17 19 20 21 22 23 rings 6 9 25 26 27 28 30 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 02C578BA00000001 > 121.0169 > 61.063 > 100830 39 18411699906765602732 10165383 225 17275112760567113535 10580692 12 18412545410402653366 10670039 82 18341323470596728779 10815517 723 18186802482948400836 10906281 52 18041570243157383862 10951579 204 18269295503628864212 11135609 149 15768117622263474228 11135609 201 18200884963926751929 11720765 8 16979009605691710983 11761917 142 18343293756695394936 12107183 9 18191860137894560866 13726171 33 18200038335425566401 14040222 383 18343300349849872473 14251764 75 18054801581160178361 14739800 52 18337660966930876499 15021287 119 17240201049654197412 15183329 4 18042111202572320334 15347590 135 18114759213232962939 15419008 145 18335409163492019728 155225 5 18341614780880430857 15604295 49 17985542493713622160 15876981 60 18120091938705656159 16728433 281 18199488618435785980 19309040 13 17344633622218175501 19611394 137 17828211218689709523 21033650 10 18192457327231904918 21236236 1 18338796818271298694 21756936 100 18272925020827220005 21859007 373 18059567040589953136 21987440 362 18123757452109732012 22122407 14 18190468340767231952 23522609 53 17895491322955959012 23569943 247 16662301002576472802 2838139 119 18272367611270801326 392239 28 17970365900123089355 397830 11 11314312797713903902 4144715 1 18410020939878872670 4197921 191 18261113032045762140 44802255 64 17703235143222916502 4487111 67 18268431239849451177 469060 322 17022897973955652879 5047190 69 18272644688686973616 50677037 204 18263919019821836596 5171179 24 17629468967648984185 5283173 99 18343020034155069968 57527585 21 18057300840067533557 6201320 215 18201714046759078520 6299153 45 18334853897034572506 6376802 137 17463143679648456187 6608658 132 18200015353282275719 6700243 42 17409126867665850751 7808743 9 18341892970565277987 > 608.39 18.04 5.41 1.26 20.56 2.82 0.37 14.97 1.23 -8.6 0.86 0.23 -1.1 -2.59 > 1335.646 > 325 > 2 5 10 $$$$