69817625 -OEChem-04162401233D 53 56 0 0 0 0 0 0 0999 V2000 4.6896 -3.5496 0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3292 1.9994 -0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -1.8871 -0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -0.9959 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 2.2933 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 0.0062 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -1.8676 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 0.0187 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -0.9505 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 1.3883 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -2.2486 -2.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -0.4999 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -2.7456 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.4523 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -1.8156 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 1.9750 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.4479 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -2.6765 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.7982 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 1.7676 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.7480 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 0.7772 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 2.3334 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 3.3136 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 3.1063 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5323 0.0084 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 0.5448 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -1.2504 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8358 -0.1776 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8046 -1.9728 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9162 -1.4363 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -2.6073 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -1.5223 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.2271 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -2.3046 -3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 0.2842 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 -0.2186 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0307 -0.5066 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -1.5205 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -1.7372 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -3.3426 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 2.5863 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.0054 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 1.1839 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 2.9167 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 2.1745 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 3.9140 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 3.5466 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 1.5214 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 -1.6919 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 0.2396 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8706 -2.9493 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8448 -1.9981 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 19 2 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 69817625 > 0.8 > 1 5 15 20 19 12 16 2 17 13 10 18 14 6 8 11 21 7 9 3 4 > 43 1 -0.57 10 0.31 13 0.62 14 -0.15 15 -0.14 17 0.12 18 -0.14 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.3 30 -0.15 31 -0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.3 8 0.09 9 0.35 > 6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 11 12 hydrophobe 6 16 20 21 23 24 25 rings 6 26 27 28 29 30 31 rings 6 3 4 9 13 15 18 rings 6 5 8 10 14 17 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0429551900000001 > 103.3627 > 50.748 > 10050765 1 18337104567293600745 10169797 241 18337125513268699243 10411042 1 18192424165890028730 10673678 19 17826239771969484733 11204353 107 18191032389874676515 11408170 132 18114737150028219637 11475781 23 17024002949287997669 11607047 141 17131570369901841857 117089 54 17912655604876369559 11719270 70 18262227945246926585 11963148 33 18194111039865207363 12107183 9 18051131398619847097 12522641 33 18337954623104952508 13073987 5 18412544323944589817 131258 43 17059516032388069820 13533116 47 17988926690811599121 13617811 41 17675928711511595533 13782708 43 18261110743234361911 14118638 360 18343584062509558657 15082195 135 17531541952516105911 15721738 202 17775288240097515730 17844677 252 18410293571717627441 17909252 39 18201165368871198536 20028762 73 18201151071279258319 20775438 99 18337663234579260475 21344244 246 18272384053471279756 23522609 53 18047783445384043757 23559900 14 17603877706185198107 239999 70 18411419518315274154 255183 451 18341050701450259494 27425 322 16445044252564155844 3004659 81 18413388722751158507 3411729 13 18340199791188030320 4073 2 18114463478811445395 4093350 32 17846781823082461170 46194498 28 18342460322290401172 5104073 3 18271807896309008417 5109719 28 18192156120996770209 513532 50 18411983568270784252 57359948 33 16878491368074758639 59755656 215 18409168848442153500 70251023 43 18200040546937674866 9962374 69 18060409223009502639 > 606.3 18.18 4.04 1.51 43.42 0.03 0.54 -5.62 4.06 -7.83 -0.37 -2.65 -1.02 1.12 > 1328.628 > 324.7 > 2 5 10 $$$$