57944052 -OEChem-05102423003D 62 64 0 1 0 0 0 0 0999 V2000 -6.2323 -1.4513 0.9474 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 1.9262 1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 3.6921 1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 3.9943 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -2.7031 1.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -3.1761 -1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 -1.4197 -0.6025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -1.4992 -1.3566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3657 -0.8203 -2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.6779 -2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -1.0752 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 1.4890 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 1.3378 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 0.3628 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 2.0808 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 2.3874 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -2.0528 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 0.9315 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 2.9731 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 3.1268 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -1.9199 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 0.3024 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -2.2718 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -0.9271 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.9678 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 0.9379 2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 4.9644 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 3.4784 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -2.6926 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5722 -2.1549 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -2.4460 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 -3.1649 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5170 -2.9200 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -2.5671 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -1.3335 -3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -0.9900 -3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 0.8315 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 1.0569 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -0.6986 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 2.5104 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -3.0906 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 2.0163 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 0.9731 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -1.1523 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 0.9412 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 1.1675 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -0.0579 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 5.4105 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 4.8555 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 5.6273 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 4.2898 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 2.6779 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 3.1074 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -3.5063 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 -2.5505 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 -2.9727 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -1.3910 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -1.6347 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 -3.9784 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 -2.0891 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7347 -3.8168 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3952 -2.6867 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 57944052 > 1 > 1 13 16 15 12 9 20 21 22 5 6 24 17 14 23 4 10 3 7 8 26 27 19 28 11 25 18 2 > 41 1 -0.33 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 -0.15 23 0.62 24 0.12 25 -0.14 26 0.28 27 0.28 28 0.28 29 -0.15 3 -0.36 30 0.23 31 -0.15 32 -0.29 33 0.14 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 54 0.15 58 0.15 59 0.15 6 -0.57 7 -0.73 8 0.44 > 8.6 > 11 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 22 24 rings 7 8 9 10 11 12 13 14 rings > 33 > 1 > 0 > 2 > 0 > 0 > 1 > 5 > 037427F400000001 > 132.9667 > 55.848 > 10190108 129 17402905913071517715 1100329 8 17908731457114922385 11456790 92 18189633674530291955 11578080 2 17822004324735552205 11963148 33 17617382122963582363 12156800 1 15767002721371802352 12741549 16 18200866288707407019 14028597 1 17628669566945055337 140371 6 17910973348190882677 14142880 1 17695335976673980780 15927050 60 17907309002453415742 17980427 23 17916871214630131485 18393751 57 18059282202607299278 20600515 1 18193854647396525439 20771845 171 17824544304075216391 21927370 108 18337388224018531654 22956985 138 17898858112879870810 23419403 2 18260536836576457919 23559900 14 18041282188169527619 392239 28 18338805494105750002 469060 322 18194129512534891538 5104073 3 18194149471928547803 56638632 33 18335703883504312786 7399639 24 17843401778611302222 > 648.65 11.79 6.01 2.35 6.12 5.64 -0.35 -18.42 6.13 7.44 1.65 0.16 0.71 -1.11 > 1358.141 > 367.7 > 2 5 10 $$$$