5318997 -OEChem-04252411203D 88 92 0 1 0 0 0 0 0999 V2000 5.0361 -0.1185 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -0.5975 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -0.7184 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -1.0988 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 0.0457 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4150 -0.1034 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -1.4572 -2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 -4.2019 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5799 -1.7943 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -3.3818 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.0467 3.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 0.6582 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -3.9215 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -3.0865 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 4.8311 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -0.5838 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4030 0.1572 1.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5708 -0.5374 -1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0482 -0.2963 1.5707 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6569 -2.9129 0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7444 -1.8725 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2566 -0.9232 -0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6126 -2.9165 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.5062 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0780 -1.5078 -0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6366 0.5119 2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.5316 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.0113 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.0283 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.8404 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -0.3495 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -1.6493 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.9620 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3127 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.3725 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -2.6366 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.3641 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 1.5409 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 2.2345 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.1922 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 1.9953 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 3.3622 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 3.2978 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 3.1011 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 3.7523 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 3.9045 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 4.1844 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 5.2424 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -1.6188 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.2383 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 0.4576 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.3567 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -2.7041 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 -2.1982 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -1.9828 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.6168 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.1230 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.5231 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.4023 3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.5729 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6598 1.4884 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 0.6942 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6592 0.2209 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 0.9644 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4183 -1.0587 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8857 -2.3483 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -4.8429 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 -1.4763 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -3.4317 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -3.0907 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 1.7773 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.3385 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 0.5808 4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 1.9148 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -4.0288 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.8494 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.5050 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 3.8008 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 3.4011 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 3.9266 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 4.9333 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 3.3590 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 5.1983 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.2458 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 3.7485 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 4.4676 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 5.5670 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 6.1126 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 64 1 0 0 0 0 6 17 1 0 0 0 0 6 65 1 0 0 0 0 7 18 1 0 0 0 0 7 66 1 0 0 0 0 8 20 1 0 0 0 0 8 67 1 0 0 0 0 9 21 1 0 0 0 0 9 68 1 0 0 0 0 10 23 1 0 0 0 0 10 69 1 0 0 0 0 11 26 1 0 0 0 0 11 73 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 75 1 0 0 0 0 14 33 2 0 0 0 0 15 45 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 41 44 2 0 0 0 0 41 77 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 45 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 M END > 5318997 > 1.2 > 1 15 64 62 61 36 50 23 63 41 48 75 35 16 73 86 21 83 65 59 38 8 42 57 82 60 40 45 71 72 17 55 51 25 53 81 30 7 49 37 84 77 68 34 9 11 46 13 39 70 85 47 32 33 69 74 66 52 14 44 5 54 28 31 2 6 80 79 10 4 76 22 26 29 58 78 12 56 67 43 19 24 20 3 27 18 > 61 1 -0.56 10 -0.68 11 -0.68 12 -0.16 13 -0.53 14 -0.57 15 -0.36 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.56 26 0.28 28 0.08 29 -0.14 3 -0.36 30 0.09 31 0.08 32 0.09 33 0.47 34 -0.15 35 0.05 36 0.08 37 0.28 38 0.03 39 -0.29 4 -0.36 40 -0.15 41 -0.15 42 -0.28 43 -0.15 44 -0.15 45 0.08 46 0.14 47 0.14 48 0.28 5 -0.68 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.15 73 0.4 74 0.15 75 0.45 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.68 9 -0.68 > 11.4 > 28 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 42 46 47 hydrophobe 6 1 16 17 18 19 22 rings 6 12 30 31 32 33 35 rings 6 2 20 21 23 24 25 rings 6 28 29 31 32 34 36 rings 6 38 40 41 43 44 45 rings > 48 > 10 > 0 > 0 > 0 > 0 > 1 > 5 > 0051295500000001 > 159.9683 > 142.278 > 10050765 1 18192718842968836399 10439779 11 18337946796930351048 11578080 2 18199177391876757147 12106331 60 18335416915343993219 12857493 111 18411139173121249297 13560911 43 18187650244746081985 13811026 1 18411978100160101517 14028597 1 17530958082083467403 14040222 383 18410294683534174648 14068700 675 18261116335075787295 14190465 44 18122613960702185307 14294032 229 18335428911324287797 14395042 24 18260563204103873929 14725015 67 18335980973155753795 15328684 2 17749380430606525120 15328829 1 17385715920237709466 15400415 2 17687471166170242805 15419008 47 18131632292306767304 15911013 46 18334014995342627727 18608769 82 18410016550205368823 21033648 29 17846201273191766386 21779490 94 17845646079913216176 21792934 111 18342459283725921179 22311459 1 18409732897691405678 24771293 8 18129371774041727934 249057 25 17603878809939260958 2747138 104 18338521940270000402 3383291 50 18409449219333110314 350125 39 18409453608672888821 6371009 1 18334294292280270342 > 899.78 21.88 5.86 1.77 18.28 4.9 0.83 -5.84 5.16 -11.75 0.38 2.91 0.13 2.04 > 1935.901 > 489.9 > 2 5 10 $$$$