11476880 -OEChem-04182411413D 74 77 0 1 0 0 0 0 0999 V2000 -5.8882 0.4279 0.9550 S 0 0 2 0 0 0 0 0 0 0 0 0 -6.8032 1.0704 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 -0.6115 1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 0.3194 2.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 1.8863 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4264 1.2482 -0.2394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8463 0.8273 0.2611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1950 -0.2567 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -0.5060 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 3.2614 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 1.8184 -1.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3133 1.1570 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 2.0291 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 3.4164 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 2.6244 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.1285 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 3.3250 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 0.2525 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 1.2005 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 0.5925 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -0.3126 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -1.2425 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 0.0708 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 -1.7323 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9672 -0.8535 0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2120 -2.6686 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7030 -2.3279 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 -2.0423 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4947 -1.7029 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 -2.1854 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -3.3554 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3386 -3.0161 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 -3.8423 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.3654 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 0.8471 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -0.8617 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -0.5524 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -1.3193 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -0.7976 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 4.0739 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 3.4407 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 1.6722 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 2.7828 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.3398 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 1.0924 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 3.0844 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 4.4792 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 3.0710 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 2.7553 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 0.0855 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 1.5866 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 3.5758 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 3.6985 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 3.8980 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -0.7819 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 0.7025 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 2.2375 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 1.6271 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 0.0230 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2369 1.1071 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 1.1881 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0287 -0.6343 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 -3.7110 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -2.6077 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0745 -2.5597 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -2.9634 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -1.6784 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -1.0828 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 -3.2508 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -1.5299 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -3.9984 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 -3.3959 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 0.3254 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 -4.8647 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 2 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 3 25 1 0 0 0 0 3 73 1 0 0 0 0 4 61 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 29 32 2 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 2 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 74 1 0 0 0 0 M END > 11476880 > 1 > 1 11 4 9 2 8 5 7 3 6 10 > 33 1 1.14 12 -0.28 15 0.14 18 -0.15 19 0.11 2 -0.65 20 -0.15 21 -0.14 22 -0.01 23 0.14 24 -0.14 25 0.28 26 0.14 28 -0.15 29 -0.15 3 -0.68 30 -0.3 31 -0.15 32 -0.15 33 -0.15 4 -0.99 55 0.15 58 0.15 61 0.4 67 0.15 68 0.15 69 0.15 7 0.14 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 > 8 > 8 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 5 5 6 7 8 9 rings 6 21 23 24 25 26 27 rings 6 22 28 29 31 32 33 rings 6 5 7 10 12 14 15 rings > 33 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 00AF1F9000000001 > 92.3378 > 40.664 > 10 15 11743842486518172391 10677351 14 18334856142901724044 11135609 201 10303823090378770581 11477941 20 16081084861970552597 117089 54 18337677511008055423 12107183 9 18271821107512119313 12120059 9 18190998176559893082 12422481 6 17775292676862263823 12522641 126 18115593802398083284 12895837 130 7853581201872591411 13540713 4 18266999791225908205 1361 4 18337670803102569438 13690498 29 17967530134448020157 13782708 43 18334012804582324048 14178184 131 18272928349501448567 14251764 30 18410009923118193264 14950920 106 17846506971678726433 14955137 171 18272653449945386189 15183329 4 18186799196939846434 15352257 5 18411702084240272614 15361156 5 18187939420868049749 18608769 82 18410854356880872370 19303781 99 17967817188623878955 19611394 137 18342176631664433518 21424621 283 10879996860644896973 22864921 47 17677036955272134026 23522609 53 18122377724073866533 23559900 14 18410289255333868049 23569914 152 12183444745536511080 24983565 74 17972305228065785106 2747138 104 18130787824959510432 2838139 119 8574709083386337332 3383291 50 18335139765620701402 397830 11 18201427138601415136 437815 12 18411141350368202320 4516262 110 10303553675875870507 5104073 3 17917156112638132129 5718773 13 18410570725303194943 636775 8 18341059502624401790 6636798 310 17274543252172133947 6691757 9 15195277651327224405 8863177 126 18411417340798484112 9555976 147 17346053229031093835 999808 66 18335704918417026111 > 666.25 22.98 4.46 1.32 17.62 0.72 -0.21 21.46 -4.77 -3.47 0.44 -0.73 -0.14 -0.2 > 1391.647 > 379.6 > 2 5 10 $$$$