56603834 -OEChem-04252406293D 50 52 0 0 0 0 0 0 0999 V2000 2.7352 0.4941 2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 2.2111 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 0.5008 0.5436 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 1.2960 1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.3077 -0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 2.2432 1.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 0.3131 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 0.9429 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -1.2538 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.9300 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 1.8446 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -2.0746 1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 0.5989 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -1.8196 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 1.9855 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 2.4023 -2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -3.4615 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 1.1566 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -3.2066 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 1.3070 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 2.0583 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -4.0275 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 0.5587 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -1.0513 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 0.0836 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -1.2690 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 -0.8391 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -2.2315 -2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 2.1355 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -1.6568 2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -0.1045 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -1.2193 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 2.5764 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 -0.2246 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 3.1032 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -4.1008 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 0.8878 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -3.6475 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 2.4920 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -5.1072 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 1.6395 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 0.1030 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 -1.2709 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 -1.7441 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 0.5286 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -0.6164 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 -1.3115 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3425 -1.1372 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -2.9183 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.3441 -3.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 34 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 56603834 > 1 > 1 59 10 18 61 17 63 14 13 40 22 52 21 12 32 57 3 39 5 11 8 50 53 34 49 16 27 64 51 24 2 56 55 33 35 43 26 9 6 25 44 60 31 38 58 48 20 45 29 4 28 7 15 42 46 37 41 54 23 19 30 36 47 62 > 46 1 -0.68 10 0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.64 21 -0.15 22 -0.15 23 0.44 24 0.44 25 -0.29 26 -0.29 27 -0.3 28 -0.3 29 0.15 3 -0.71 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.83 40 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.71 7 0.75 8 -0.14 9 -0.14 > 9 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 6 acceptor 5 3 4 6 10 15 rings 6 8 11 13 16 18 21 rings 6 9 12 14 17 19 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035FB4BA00000001 > 94.8521 > 50.807 > 10759866 29 18410857629429622303 11069576 57 18340195281224937143 11421498 54 18411706469354539065 11578080 2 17762595323733502456 11725454 13 16226046747051389424 121448 382 18199762486776644640 12553582 1 17774705529305331757 12788726 201 17846223211620996057 13009979 54 17913207555459937818 13140716 1 17698697514627285265 13149001 5 17620758718496375208 133893 2 18118421552692863202 14022347 108 17561362907196109921 14251757 17 16558482958370155468 14863182 85 18270948081988893130 15537594 2 18272933856224021231 15849732 13 18040986363912407080 16752209 62 17917993850214317993 17138139 8 18127685139714825719 17818456 19 17551516543961709409 1813 80 17901659376486318394 19319366 153 18411416236955485679 20465049 17 18129949008660925663 21304303 282 17321543126373125248 22907989 373 17397864596206351340 23419403 2 13914250930909584248 23559900 14 17342381783237548999 238 59 18041574567540214730 239999 70 17274813705302433688 25222932 49 17558522911653150015 3004659 81 18267013973660671283 3060560 45 18114186350093724612 312425 83 17823129030778941349 340366 18 17759519972077075469 34797466 226 17385713691934919557 404807 78 17753895218930306131 4409770 3 17905351850449780066 46194498 28 17821722802303119591 474 4 18186526518240137334 > 544.56 9.76 3.92 2.4 13.44 3.85 -0.17 -3.12 -5.38 -3.46 0.22 -0.82 -0.59 -3.34 > 1163.529 > 301.1 > 2 5 10 $$$$