70500816 -OEChem-04262417523D 46 47 0 0 0 0 0 0 0999 V2000 6.4351 0.0813 0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 1.4164 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.4219 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -0.2579 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -1.0340 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 1.3678 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -1.2059 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 1.2017 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 0.5750 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -0.4301 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 0.0854 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -0.8587 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -0.1591 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9989 0.2618 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -1.0165 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.3170 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.7456 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -0.9115 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 0.3426 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 1.1825 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 0.7049 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.5225 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 -1.6979 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 -1.3661 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.1774 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 2.4089 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -1.0262 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -2.2472 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.8569 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 1.5472 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 0.0427 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8649 1.6338 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 -0.9737 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 0.6403 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -1.0730 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 0.1765 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2384 1.3153 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6220 -0.0933 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2675 -0.3071 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -1.3486 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -0.1002 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -1.2050 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 -1.7183 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 0.8424 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0794 2.0023 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 1.5167 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 70500816 > 0.8 > 1 39 62 38 46 54 43 21 9 57 28 29 65 42 8 63 51 31 77 5 52 17 60 49 58 6 70 13 68 74 23 10 56 36 66 7 37 24 53 11 41 59 61 32 27 67 75 50 26 71 72 18 25 40 12 73 64 20 22 48 76 34 16 35 44 30 47 33 2 3 14 55 69 4 19 45 15 > 16 1 -0.43 10 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.2 19 0.66 2 -0.57 20 0.28 35 0.15 36 0.15 4 0.14 40 0.15 41 0.15 > 7.2 > 4 1 14 hydrophobe 1 2 acceptor 6 10 12 13 15 16 17 rings 6 3 4 5 6 7 8 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433C1D000000001 > 35.7991 > 20.297 > 10 15 18113337526811191304 10354089 29 18260827099436095924 106641 1 18335144215607103211 11315181 36 10231751219073095047 11724838 91 18408884070213190205 12236239 1 17095242484635656991 12596602 18 17531241717038181545 12916748 109 18260551086760980503 13073987 5 17968373429838149969 13177829 20 17894915152264764825 13288520 33 9799691510904982271 13533116 47 17676481697051238762 13668630 136 12901545723996598416 13685833 64 12540695924971616772 13862211 1 13334735726144506170 13885169 127 11530751605664583327 13964095 4 12247681565301099377 14123256 10 17632578249282901736 14251752 14 10879995740243676497 14251764 18 18130785668622281023 14251764 46 18060701684496231259 14341114 176 18334294245505004622 14849402 71 17386297622239950444 15048467 5 18202283610524096872 15183329 4 11455896853433267325 15690457 1 13912324607495780721 17834072 8 12607404390413494353 18006028 8 11602820202780800766 18335252 98 17917998295975273327 19489759 90 8142089771023390487 200 152 15213020436521501519 20281389 69 18408881828704738400 20735858 18 16225763021648693008 21150785 3 14045742625332809017 21267235 1 17603873260424801703 21641784 216 17560817506294996624 220451 1 16702296833052498175 22079108 93 17749105604191416490 22224240 67 16515402984507778152 23402539 116 18334288799059517446 26918003 58 14851612068183166685 28498 318 9439410124610213145 29717793 49 11671779381688855586 34797466 226 18342182163476738300 3545911 37 18408884031917199836 4325135 7 18407760343607512148 4340502 62 18187365415590142050 5104073 3 17677608653535730265 542803 24 17846494820746448139 59682541 35 17822015353821502329 59755656 215 11095890358363224093 6438161 24 10735884937461805852 > 399.85 18.73 1.27 1.03 3.47 0.15 0.07 6.06 -4.39 -0.48 0.18 0.02 -0.12 0.32 > 815.415 > 230.6 > 2 5 10 $$$$