57352523 -OEChem-03282422273D 42 42 0 0 0 0 0 0 0999 V2000 -7.4437 -0.7471 -0.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.9182 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 0.2157 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.2036 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -0.0133 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -2.0367 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -1.3456 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 2.1901 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 1.3500 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 0.6278 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -2.3174 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0666 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 0.6414 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 1.9937 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -0.0676 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 0.3001 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -0.4921 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 -0.0804 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 0.7901 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 0.1824 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 -1.6566 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -1.2059 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 -2.3189 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -2.9672 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 2.8778 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 1.9378 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 2.7525 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 0.4880 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 1.9584 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 1.9531 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 1.5778 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -2.8397 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -1.8564 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -3.0767 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -0.8683 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 2.7407 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 1.9512 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 2.3736 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -1.0379 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 1.2503 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -1.4535 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 0.9016 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 3 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 3 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 3 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 57352523 > 0.6 > 1 7 12 9 3 11 2 10 8 4 5 6 > 20 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.14 18 0.5 2 0.14 31 0.15 35 0.15 39 0.15 40 0.15 41 0.15 42 0.06 5 -0.14 6 0.14 7 -0.28 > 4.8 > 4 1 1 acceptor 1 14 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 18 > 0 > 0 > 0 > 3 > 0 > 1 > 4 > 036B214B00000001 > 40.8769 > 20.297 > 10366900 7 17968107382362932752 10693767 8 18195815068451437462 11287383 113 17168146771626004633 12107183 9 17547857356837634425 12236239 1 18272373049105625313 12730499 353 18040721372192204811 13167823 11 18342737395305310975 13533116 47 18412545392341497771 13836976 161 18334580144119098086 14170010 4 18409446999498974168 14251717 144 18333735689371789826 14251764 18 18273217496454683577 14252887 29 10087647000786753268 14528608 73 18408040719467974079 14576447 43 18339645538575070682 15183329 4 18338229368184070645 15348495 7 12822999972690196191 15475509 35 14548468968626723772 17492 89 18057045696575517046 17834072 33 18413668015726220783 17844677 252 18413111645810890233 200 152 18412825759554197785 20281389 69 9943534020830756047 20369508 70 18202559579711709736 20645477 70 18410855425858497039 21267235 1 18272094872210201759 221357 26 18410293583995913284 23522609 53 17915205557900033777 23559900 14 18335701684359620865 239999 70 18413671309676285366 2871803 45 18335421248706772010 29717793 49 18202566151011393325 3004659 81 18408319969414488899 3060560 45 18113340799914056318 312423 11 18271539601674279577 312425 54 13254800162086348231 3411729 13 16414332645577246904 351380 3 17988920077126277343 42630746 31 18409726275119990106 4340502 62 18335133236800542307 465052 167 17847063302802454415 5281201 14 17968095283144771421 6327066 14 17753623639637471180 > 364.56 14.01 2.07 1.01 28.17 0.18 -0.19 2.91 -4.05 -2.45 0.46 -0.52 -0.23 -0.66 > 729.199 > 214.9 > 2 5 10 $$$$