91472 -OEChem-04172421233D 81 85 0 1 0 0 0 0 0999 V2000 -6.9543 1.0669 -0.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 -0.9645 0.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5335 0.3159 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8202 -0.7706 0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4694 0.5400 0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0759 0.1444 0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7019 -1.2340 -0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8964 0.6789 -0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9269 1.5701 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 1.7545 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -2.2127 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 -0.5768 0.0964 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7002 -2.0023 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -2.1652 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 1.3694 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0744 -1.8613 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.2576 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 0.5851 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 -0.9739 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 0.5616 2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 1.2478 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 1.9906 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -0.3646 -0.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9809 -0.0929 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -2.0457 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -0.7754 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 2.1894 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 0.9659 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 1.4087 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 2.4100 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5016 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -0.6700 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.1704 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 0.7522 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 2.4813 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 1.5465 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.6504 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 1.9912 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -2.4011 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -3.1087 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -2.1723 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -2.9133 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -3.1931 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 -1.9087 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 1.5559 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 2.2691 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -1.8807 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 -2.7553 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -1.5591 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.3984 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 -2.0763 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 -0.0069 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 0.4096 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 1.6315 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -0.5039 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 -1.9253 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 1.0371 2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 1.1455 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.4324 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 2.8588 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 2.0042 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 -0.2650 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 -0.6536 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 0.0804 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 -1.4126 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -2.6241 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -2.7841 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -0.9772 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 0.0884 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 -1.6415 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 2.3843 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.0518 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 0.6453 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 1.3405 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 2.3835 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 3.3815 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2103 2.3913 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 2.3518 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 -1.6135 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 -1.2977 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 -2.4582 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 91472 > 0.8 > 1 > 4 1 -0.57 23 0.06 27 0.06 28 0.45 > 2.6 > 7 1 1 acceptor 3 21 29 30 hydrophobe 6 2 3 4 5 9 10 rings 6 2 3 6 7 11 14 rings 6 4 5 8 12 13 16 rings 6 6 7 15 19 21 24 rings 6 8 12 22 23 27 28 rings > 31 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 0001655000000001 > 166.0349 > 35.574 > 10 15 18040438827573458304 10290309 65 18339374027459198658 10319926 262 8214148438676438319 10595046 47 18412824677106329725 10675989 125 17469028965996781677 10835480 77 18411416224080983749 10906281 52 18200890512417998491 11578080 2 17387114391458288676 12011746 2 18271813445200701012 12236239 1 18333446538813968871 12422481 6 12324238364977659488 12516196 113 17989204862710500305 12788726 201 17917714552258512929 13224815 77 18340779173628219338 13533116 47 18130507444740686630 13782708 43 12967132704911085604 13811026 1 18411415124447438914 14528608 73 18413108355548878340 14790565 3 18265616472801429921 14840074 17 17418376900139342701 15082195 135 18339092574732284708 15131766 46 16446171290779608268 15183329 4 18411698760256949197 15196674 1 18411138013157591951 15238133 3 15574715772408661350 15788980 27 18409731746787018699 16993438 75 18189622824684474387 17349148 13 18202570548694011234 17980427 23 17895198843344705381 1813 80 13110962011843160146 18222031 100 13686295781549097626 18608769 82 18335987566964657891 18681886 176 18271800259033936904 200 152 17846779598653262227 20028762 73 18201436909911145454 20511986 3 18337095822169798430 20715895 44 18334857199352538292 21033648 29 18335697286545419832 21279426 13 18339080389065390870 21424621 283 17458625550230449109 21857420 4 13065313192113097077 22393880 68 18410285879378270789 23559900 14 18201148949222035649 23569914 152 16980975545018624460 3004659 81 18409729526394493230 335352 9 18410860933077241710 34797466 226 17989492904823854780 34934 24 18409726274613821582 350125 39 18410855460872187665 3633792 109 18270962341575597557 4073 2 18113343036906098715 4098825 35 18413108347423342685 4340502 62 17095238133976367386 5104073 3 18334581196079741307 5283173 99 18336263444602215957 59755656 215 18410014321407180820 > 632.1 15.6 2.53 1.41 2.3 0.05 0.43 -4.77 -3.65 -0.7 -0.19 -0.13 0.09 0.12 > 1331.647 > 351.6 > 2 5 10 $$$$