15942804 -OEChem-09202604503D 46 47 0 0 0 0 0 0 0999 V2000 5.4063 0.1928 -0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -0.1063 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -1.7625 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 1.0017 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 -0.7530 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.3645 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 0.9957 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 0.0641 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.6337 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 2.0297 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -1.9486 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -1.1802 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.3440 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -0.8183 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -1.2386 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 1.4783 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -0.9034 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 1.4078 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 0.2341 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -1.0354 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.0513 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.4769 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 0.6517 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -0.0981 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 1.0579 2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 2.0558 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 2.5691 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 2.0649 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 0.9551 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 1.6669 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 2.4995 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 2.8565 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -2.5414 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 -2.6205 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 -1.6555 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -0.3460 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -1.8711 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -1.7106 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -1.8786 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -2.7076 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 2.4007 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -1.8426 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 2.2834 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 -0.8902 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 -1.2887 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -1.8474 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 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 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 15942804 > 0.8 > 1 2 3 4 > 20 1 -0.36 14 -0.15 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.81 20 0.28 3 0.03 39 0.15 4 0.27 40 0.27 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 7 0.18 8 -0.18 > 6 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 3 4 9 10 hydrophobe 3 5 11 12 hydrophobe 5 3 8 13 14 15 rings 6 13 14 16 17 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F3449400000001 > 85.3035 > 40.686 > 10366900 7 17385722508532541960 10498660 4 17895180074564513941 11089746 13 14490472023768956134 11615757 297 18131632291837086601 12236239 1 16988847180695023312 12403259 226 18410289241953087432 12403259 415 18412261761623761032 12616971 3 15698282230997269592 12670546 177 18342455962835181486 12670546 56 16805312289351203528 12715332 25 17560801065159738854 12788726 201 17344343338068238889 128620 24 18201717374952355573 13288520 33 17775570827169906238 13862211 1 18272371941436943302 14350574 20 18272092720653054562 15196674 1 18412262839665709896 15209289 33 12679455413468107405 15788980 27 15697998518210715744 15961568 22 17459751621757221204 17349148 13 17846784001163747234 17357779 13 18261381308814578541 17980427 23 17023197010510142622 1813 80 14189577463602700984 18186145 218 18272087188719450784 19489759 90 17313101960277561970 200 152 17989486320507120888 20645477 56 18115026299736798045 20871999 31 18335975407605988861 21150785 3 17749681783003078686 21267235 1 18201449098415758122 21637258 2 16271635789442504183 21709351 56 18411136930931556100 221357 26 18342451547735583389 221490 88 18413110588657611186 22393880 68 18339634560100345188 23402539 116 17894348865068981028 23402655 69 18342174410501787720 23557571 272 18333736805878722493 23559900 14 18260544558468661088 23598288 3 16055485933452689715 2871803 45 18337662101187084639 296302 2 12685085982237920385 3268164 11 17603857910585972765 3286 77 18059857298316146896 3545911 37 18336547127677192453 465052 167 16557618824178110735 4990 188 18273498957644451316 5104073 3 18411415094504066104 5281201 14 18412265047268415652 59755656 215 18335703814806051535 59755656 520 16298392318883911105 > 395.76 11.28 1.93 1.17 7.06 0.09 -0.04 -2.43 -3.16 -1.29 -0.11 -0.86 0.09 1.02 > 831.338 > 227.9 > 2 5 10 $$$$