6538528 -OEChem-03282418323D 43 45 0 0 0 0 0 0 0999 V2000 5.1583 -0.7177 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -0.8029 -1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 1.9844 1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 1.3920 1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 0.5572 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 1.7376 1.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 0.2941 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 -0.7417 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 0.1454 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 -1.6150 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -0.1091 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 -0.3987 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -0.5426 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 1.4724 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 1.0965 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 -0.9790 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 1.1362 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -1.0961 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 0.4540 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 0.8593 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -2.8368 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -0.1784 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 0.2259 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -2.1242 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 0.7874 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 -1.0598 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -1.9545 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -1.2792 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 1.9071 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 -1.7852 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 2.4136 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.1521 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 1.4824 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -3.4335 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -3.4752 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -2.5668 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 -0.3635 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -1.6673 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -2.8681 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 -2.6515 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 1.2708 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3494 -0.0004 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6483 1.5344 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 6538528 > 0.6 > 1 2 5 6 3 4 > 31 1 -0.28 10 0.14 11 0.62 12 -0.05 13 -0.1 14 0.69 15 -0.15 16 -0.15 17 0.62 18 -0.04 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.04 24 0.18 25 0.18 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.03 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 12 18 19 23 rings 6 5 6 9 11 14 17 rings 6 7 8 15 16 20 22 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063C52000000001 > 85.5901 > 45.672 > 10366900 7 17989487415866524642 107951 10 17022620875746218019 10906281 52 18058747822622427569 11315181 36 18410017645553748476 11370993 70 17894912910255387251 11796584 16 18259984855606078123 12107183 9 17248349306672632888 12236239 1 18411139104728034460 12553582 1 17703783721666755052 12633257 1 18129118851728345051 12788726 201 18201157650493006937 13140716 1 17488169577285595246 13533116 47 18339636737865652746 13583140 156 18334858350409002868 13631057 29 18189344643846868074 13862211 1 17632289068907950591 14849402 71 13182439111371742018 15183329 4 17604143744674952679 15788980 27 17240487996170861358 16752209 62 17845934035303615240 17349148 13 18060699485578412269 17980427 23 18272104776727183077 1813 80 16917080970076430549 18222031 100 17275096228329941140 200 152 17918272039461783077 20028762 73 16629953447532573863 20511986 3 17822560677540221122 20681677 155 17095239220376012139 21267235 1 17561086924965515389 21857420 4 11764587715044111126 23402539 116 17274821337801988965 23536379 177 17603864477111030693 23559900 14 18334853973805978401 23569943 247 15983721943395454982 300161 21 17748823020933970798 34797466 226 18261970616744834636 3633792 109 18116706322711171343 404807 14 16816282966854346667 4073 2 16805331024177883946 5283173 99 18113893827997470365 57527295 17 18128519511033404717 9862886 166 18335984250221055731 > 481.05 13.14 2 1.5 7.83 1.34 -0.35 -0.16 4 -0.74 -0.7 -0.52 -0.55 -0.01 > 1050.31 > 260.7 > 2 5 10 $$$$