9549169 -OEChem-04242408463D 63 65 0 1 0 0 0 0 0999 V2000 -2.3934 0.9383 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -1.3252 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 1.8655 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -3.4448 -0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 2.7926 -1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -2.5284 1.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 3.8768 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -1.1671 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6889 -0.4140 -0.5395 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7748 -0.7779 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2395 -0.7461 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 0.7513 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3748 1.1016 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0146 -2.7382 0.3703 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1148 1.3785 -0.9702 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4743 -2.1805 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -3.1198 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 -0.7836 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -1.4599 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -0.6538 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 0.2078 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 1.5498 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.2456 0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1770 -0.7633 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 1.3126 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -0.4462 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 3.2173 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -0.4831 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 3.7944 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.8459 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 1.4627 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -3.1729 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 0.9898 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -2.1833 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -2.5774 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -3.1657 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -4.1429 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -1.0094 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -1.3406 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 0.2630 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.3500 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.3538 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 -0.8964 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -0.1566 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 1.2102 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.2912 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 2.5622 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 1.1183 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 1.6325 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 -1.5356 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -0.2834 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -2.2931 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -4.3940 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 2.9446 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 0.8712 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 1.8960 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 2.0334 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -0.9594 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -1.0122 -3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -0.0012 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 4.0913 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 4.6655 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 3.0754 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 52 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 53 1 0 0 0 0 5 15 1 0 0 0 0 5 54 1 0 0 0 0 6 19 2 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 9549169 > 0.8 > 1 > 25 1 -0.56 10 0.34 12 0.28 13 0.28 14 0.28 15 0.28 19 0.45 2 -0.68 23 0.42 24 0.06 26 -0.29 27 0.66 28 -0.3 29 0.06 3 -0.43 4 -0.68 5 -0.68 52 0.4 53 0.4 54 0.4 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.57 > 4.8 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 11 20 21 hydrophobe 6 1 10 12 19 23 24 rings 6 8 9 10 12 13 15 rings 6 8 9 11 14 16 17 rings > 29 > 8 > 0 > 0 > 0 > 0 > 1 > 2 > 0091B57100000001 > 153.2812 > 71.202 > 10006869 2 17184187246068984761 10165383 225 17473296599482223089 10764073 3 14503050264802507237 10863032 1 18263089979384410873 10930396 42 18123435438186467040 10967382 1 18336271162884929766 1100329 8 18341050839073699152 11112241 14 17273122725850645272 11370993 70 17980187909585296512 11578080 2 17096065004794704206 11582403 64 17031855806840696077 11680986 33 18264212589436150897 12035758 1 18335699481315646504 12553582 1 18336832983024315686 12788726 201 17831016823552531362 13134695 92 18410854326446726006 13140716 1 18263367056283001113 13149001 5 18265346169008276110 13224815 77 18340200782951247391 14223421 5 17975144441221680171 14790565 3 17758969121030949645 14955137 171 18127717975066441691 1601671 61 18337679606935609169 16945 1 18335994107160301075 17349148 13 18189047595434695498 17492 54 18187651297028848598 1813 80 18201443515095099079 18785283 64 18189352314753157265 19591789 44 17904219353124757940 20510252 161 17975977562087980808 20600515 1 18042418940814922078 20691752 17 18261944172589039865 20775438 99 17836331077263266711 20905425 154 17977104557132486190 22182313 1 18044092590975679723 2334 1 17975421526678335116 23402539 116 18269832030257404502 23419403 2 17536634946253036320 23557571 272 17980481166195214182 23559900 14 18335982089921343841 23566358 2 17979627167572106727 238 59 18264469819665503751 2748010 2 18045507662060702375 350125 39 17976272540172942162 352729 6 17111565047987445781 463206 1 18339080389071438559 495365 180 18266724948084085333 5265222 85 17327196836818087844 59755656 215 17832710449617141687 6443956 14 18338240345028651076 70251023 43 18201999945520422991 7364860 26 18411418440167648273 81228 2 18051709741303143768 84936 182 18129096912666131761 9981440 41 17765977777497315937 > 555.72 6.65 4.12 1.64 3.04 2.57 0.14 -1.51 1.62 -2.75 -0.74 0.58 0.02 0.17 > 1177.957 > 304.3 > 2 5 10 $$$$