115079 -OEChem-10171914233D 67 72 0 1 0 0 0 0 0999 V2000 0.9373 0.4407 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 0.2379 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -1.8392 1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -2.2191 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -1.7475 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -3.3871 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 3.0319 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 1.4342 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 -1.4204 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -0.1513 -0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4073 0.9357 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7882 -1.0583 0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1622 -0.2104 1.8957 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6552 1.7740 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.8309 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 0.9131 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.0722 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -0.9948 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.4627 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -1.0562 3.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 0.9954 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 3.0600 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 2.3996 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.2776 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -1.5246 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.3494 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -2.2998 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 0.1958 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 -0.4907 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 -0.0241 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 1.3498 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -0.9537 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 1.7468 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 -0.5250 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 0.8345 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 2.8262 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4456 -1.8682 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 2.3434 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 2.5059 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.4903 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 1.5788 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.9702 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -2.4276 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 1.2272 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 0.9134 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -0.3002 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -1.4872 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.4363 3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -1.8754 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 1.4690 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 3.7777 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 3.5967 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 2.8143 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 1.6112 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 3.0727 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 2.9756 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -0.3263 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -2.4934 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 -0.8174 -3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.1481 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 2.1035 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 -2.0233 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4591 3.2938 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5810 3.3146 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 -2.3743 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7978 -1.0257 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2675 -2.5784 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 57 1 0 0 0 0 3 12 1 0 0 0 0 3 58 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 34 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 115079 > 0.8 > 1 74 9 76 71 62 58 22 48 82 24 64 35 81 16 88 72 60 41 5 69 92 15 31 7 61 63 77 37 87 19 36 70 83 8 54 3 55 23 59 50 73 17 46 6 78 26 10 4 43 86 28 90 80 39 2 65 34 89 68 85 40 38 33 91 25 67 84 42 27 44 51 11 57 45 79 49 75 14 32 56 52 20 47 29 13 18 30 53 66 21 12 > 38 1 -0.36 10 0.06 11 0.28 12 0.28 13 0.28 15 0.14 17 0.14 18 0.49 2 -0.68 21 -0.29 24 -0.14 25 -0.12 26 0.08 27 0.71 28 -0.15 29 0.05 3 -0.68 30 0.03 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.08 36 0.56 37 0.28 4 -0.57 5 -0.23 50 0.15 57 0.4 58 0.4 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.36 8 -0.36 9 -0.36 > 3.6 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 15 22 23 hydrophobe 5 7 8 33 35 36 rings 6 1 12 13 17 25 26 rings 6 10 11 12 13 14 16 rings 6 10 11 15 18 21 24 rings 6 30 31 32 33 34 35 rings 6 5 25 26 27 28 29 rings > 37 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0001C18700000001 > 155.753 > 86.558 > 10554248 39 18117539757637871975 10673678 19 18341621403503230158 10674148 151 17967542290175717212 11007060 377 18335427906724057611 11115154 58 15554458374404951498 11720765 8 17845938416961359488 11991303 11 17060330864798490743 1200032 147 17967259706601480304 12047536 79 12973873836713065590 12236239 1 18186516601350535483 12633257 1 14707494762445782436 13617811 41 18342455993179949337 13782708 43 11455881465330472921 13944108 23 17910398282029535961 14068700 675 17485659157040178534 14347332 77 13110970794956049131 14537116 161 17417808392878542001 14840074 17 17676490566274658573 14931854 50 17845390915820712140 15001296 14 18260833713000813325 15082195 135 18268712723315174409 15183329 4 15913329083223965461 15324884 4 16770411767498636394 15352257 5 15625939898234800111 1577012 14 18187364316542276589 16096371 109 15574705907175198768 18608769 82 18198345250638130171 19304144 158 17768814509519017948 19315092 285 13038078590357890142 19319366 153 17676757725909042066 1979834 28 13479135666003866994 20715895 44 18410859876156590332 20775438 99 14404601234997038396 21033648 29 18342731944538294521 21136928 126 11613985606213383391 21792934 111 11819262361760916103 22061861 79 16845572007097986085 22122407 14 17749681778117865145 2303208 19 17346594193178509067 23081809 10 18187076235905812971 23559900 14 17346598620535339666 23569914 152 15835652748803948853 24771293 8 18041000686726980588 27425 322 17969224606763047198 2747138 104 18338520863388347475 3004659 81 18272373027836880862 3472631 163 18263086659865314812 34797466 226 18342184388016492293 3918712 181 18409442583846157565 394071 54 15791741797031108847 397830 11 11458434552393470789 4058900 60 18337962186341816707 4066623 53 18059581218509599392 4073 2 18259987064073687659 44317340 157 18059857255577087197 4516262 110 17749662000103924164 46194498 28 17203609306834471248 474113 269 18268159670127252014 513532 50 18272931631325434272 5951187 136 18187935036255560628 59682541 52 16917072118153569572 9658208 31 18059846311853392979 > 708.62 19.66 3.04 1.97 30.24 0.67 -0.7 10.55 7.16 1.08 0.77 -3.48 -0.39 -1.24 > 1581.363 > 370.9 > 2 5 10 $$$$