70374524 -OEChem-04262415583D 60 63 0 1 0 0 0 0 0999 V2000 0.2477 4.4358 0.7205 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3768 1.6358 -2.6893 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -4.5139 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -3.8876 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 1.8831 -1.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 0.0178 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.3303 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7668 -0.4506 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 -2.5898 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 1.0868 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 0.1028 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -3.7005 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 2.2855 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 0.8428 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 0.8883 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 -0.5563 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -4.0841 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.2858 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 0.9236 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 1.8884 3.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 -0.4753 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 3.0872 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 0.2644 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -4.1725 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -2.9706 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -1.7679 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 -0.5779 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 0.6235 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 1.5621 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 0.8281 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 2.6610 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 2.7745 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -1.4604 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.0317 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -0.7488 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 -2.9190 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -2.4531 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 -3.4027 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -4.6021 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.4574 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 1.3654 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -0.0393 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -1.1182 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 1.7340 4.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -0.9838 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 3.8659 3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 0.3289 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -3.5186 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -5.0143 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -4.4837 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 -3.2630 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -2.6808 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -2.0495 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -1.4725 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -0.3101 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -0.8516 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 1.4445 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 0.1297 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 3.4046 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 3.6132 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 30 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 16 43 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 70374524 > 1.6 > 1 31 43 8 91 69 99 12 66 26 34 100 92 101 52 15 82 35 93 102 84 95 3 19 7 38 78 56 83 71 44 88 70 20 105 55 75 74 97 6 67 81 40 68 11 89 87 48 23 76 22 49 36 104 96 29 77 60 98 50 86 5 79 13 24 59 2 9 65 18 51 85 103 32 17 90 47 73 107 63 39 4 72 58 42 16 21 80 14 64 30 61 57 33 37 94 45 46 54 62 53 28 10 41 106 27 25 > 46 1 -0.19 10 -0.03 11 -0.03 12 0.06 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 0.19 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.3 27 0.14 28 -0.14 29 -0.15 3 -0.57 30 0.16 31 -0.15 32 0.16 33 0.1 34 0.1 35 0.1 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 5 -0.62 57 0.15 58 0.15 59 0.15 6 0.06 60 0.15 7 -0.19 8 -0.2 9 0.09 > 11.6 > 6 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 13 15 18 20 22 rings 6 11 14 16 19 21 23 rings 6 5 28 29 30 31 32 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0431D47C00000001 > 67.0735 > 30.447 > 10165383 225 18337963389422860349 10581848 31 18199749322670195035 10675989 125 18337948991764290204 11136256 1 18127439841822739966 11607047 403 12639442604421630507 12788726 201 18060427884694858496 13560911 43 18115584825620924762 1361 2 18261110781255792374 13911987 19 18411706503930035781 14117953 113 18335129844572989878 14400156 260 17557447400857194625 15406563 42 16009606796713086480 2132832 1 17981314599939999874 23559900 14 18337100151449613306 3027735 51 18270123404986234153 3298306 158 18410566323220257383 3493558 16 17974843974211239213 3729539 64 18411700989149998413 5265222 85 18046075018708929989 59444896 2 17629782088625357081 6371009 1 18267861693126534130 6669772 16 17912901036718665833 > 628.17 11.27 5.96 2.15 0.31 5.02 -0.81 -4.55 7.88 4.52 -1.55 -0.91 -2.27 -1.54 > 1343.703 > 349.1 > 2 5 10 $$$$