15996929 -OEChem-05032423433D 38 40 0 0 0 0 0 0 0999 V2000 2.0568 -1.1337 -1.7840 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 1.8563 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 2.6088 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 1.7248 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1343 -0.3257 0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 0.7308 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -0.5727 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 0.2415 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.1344 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 0.3885 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -0.8746 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4543 -0.0476 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -1.4634 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -1.0621 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5315 -0.1391 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 0.6720 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 1.6296 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 0.5362 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.9805 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6231 -1.5240 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -0.5703 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -1.8293 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 2.1540 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 0.9515 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -0.7731 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 2.6804 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 -2.4759 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -1.7846 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5003 0.1158 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 0.5951 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -1.2823 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 1.5120 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -2.9751 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8120 -2.2864 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 -1.5567 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 -1.7865 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -0.4483 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -2.6935 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 15996929 > 0.8 > 2 10 4 1 13 8 14 9 11 5 12 3 7 6 > 29 1 -0.2 10 0.09 11 0.1 12 0.3 13 -0.15 14 -0.15 16 0.54 17 0.54 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.15 26 0.37 27 0.15 28 0.15 3 -0.57 31 0.37 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.55 5 -0.73 6 0.12 7 0.1 8 0.09 9 -0.15 > 4.4 > 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 6 10 11 18 19 21 22 rings 6 6 7 8 9 13 14 rings 7 1 4 6 7 10 11 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00F4180100000002 > 72.9946 > 40.609 > 10498660 4 10231459835912748522 11719270 70 18202283598520676655 11724838 91 18130500924447600975 11796584 16 16515692156197940587 12251169 10 18341325631086390188 12403259 118 18341895147908215649 12403260 363 18409733950321883237 12596602 18 18060417989090313035 12633257 1 18408879659688244570 12644460 14 18334587858270628148 12670543 26 11818992972452800723 12839892 36 18131349722250831823 12916748 109 14764354829713713579 13533116 47 18113337517957441355 13583140 156 18040985207748559311 13675066 3 18201155460096680116 13911852 28 17970904462487507746 13914758 101 17968370170738713541 14211702 104 17968949729030690467 14251764 18 18342454867771410514 14341114 176 18341612586483802498 14366163 111 11527947850443723803 15183329 4 12612748017679035115 15210252 30 10807640195524429530 15475509 35 17312820468163239434 17349148 13 18341899584572015557 17857418 61 18335420179866778139 17959699 21 11383842545293370587 17980427 23 17560219436536062940 1813 80 17095526154388018758 18222031 100 15213020448841881455 19377110 9 17203601601979120519 1979834 28 17846504703181502894 20028762 73 18342738516181986735 21267235 1 18338518543810341670 21344244 78 18340476825132186368 21637258 2 16443059457580960154 22079108 93 16487252184165253399 22149856 69 17202786872970500179 2215653 11 12973607742214805347 23557571 272 14620504692137311295 23559900 14 15792026605155440597 25147074 1 18200023091905793310 2838139 119 14045444632249761642 2871803 45 7925909292502369926 29717793 49 15068623781700342303 3472631 163 15267048281557179058 34797466 226 14045744850574202865 4072396 5 18201722851436545709 4340502 62 17060622196229389407 465052 167 18334018280697248970 474113 269 17969763229969469803 495365 180 15698005115549358924 5104073 3 17845384254316256827 56633871 153 18269262466250045806 58807428 26 18201716236929064374 59682541 52 12396571975563553707 8509985 295 18273497887828660865 8988823 20 18040997370853166309 960060 61 11241974788738191090 > 434.9 13.98 2.06 1.34 19.52 0.43 -0.14 -3.55 -6.33 -1.51 0.35 -1.07 -0.34 -0.83 > 927.045 > 240.9 > 2 5 10 $$$$