31886870 -OEChem-04192420383D 48 49 0 1 0 0 0 0 0999 V2000 0.2707 1.7216 -0.5423 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 2.4982 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -2.4250 -0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -2.6547 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 1.3438 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 1.3842 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 -0.4944 -0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -0.7537 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 1.4999 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 0.1696 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 0.4149 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 1.6763 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 2.8911 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 1.9933 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.2885 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -0.5373 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 0.0400 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -1.9427 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.1477 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.3640 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.0496 0.6439 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4719 -3.8127 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 0.0049 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -4.1389 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -0.3024 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 -0.5196 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 3.5456 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 3.4684 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4607 2.9766 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 2.1083 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 1.2971 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 2.2197 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 0.5188 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 0.9934 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -1.4932 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 0.4495 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 -1.2406 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 -1.7259 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 -0.5997 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.4179 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -4.0208 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 0.6858 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 0.3328 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8870 -1.0056 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 -3.5244 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 -3.9173 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -5.1939 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 1.6273 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 31886870 > 1 > 2 8 18 25 12 27 24 28 11 22 29 17 23 3 26 14 10 19 13 7 9 6 15 20 1 16 5 4 21 > 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 22 0.28 3 -0.43 35 0.37 38 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.73 9 0.28 > 8.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 01E68E1600000002 > 53.0928 > 50.851 > 10 15 18260550022516868304 10319926 262 18341033195827959402 10411042 1 18049723220192585711 10493431 412 18339085887003454513 1100329 8 18408889567887873469 11135609 149 17265227240373714783 11578080 2 17631166579368697601 12498461 61 18335691704016765786 12616971 3 17313107471374665828 12633257 1 18334577949733688228 12788726 201 18048045347814692438 12838862 33 18335969884362929485 13004483 165 18053099815647297087 13052359 8 18408045121846681055 13140716 1 18337678640773942625 13533116 47 18057887940479699654 13540713 5 18044953491010339884 14508225 48 18195516220172901551 14790565 3 18051696542567813369 14844126 61 18336828701032300827 14866123 147 18335984241789883611 15021287 119 17168150048338009308 15042514 8 18336272335653601195 15131766 46 15359983471082034246 15927050 60 18338797801814463479 16087824 20 18409727362675280375 17539 30 18340481287650400047 19141452 34 18408606959218670740 19591789 44 18265339396040165359 20600515 1 18342190954858776284 20642791 13 18338799030248580030 20645477 56 18408886200976158020 21033648 29 18266725914346966120 21236236 1 18341048605131782919 21424621 283 17916033356204342673 21478907 32 18122066665857572079 22122407 14 16272210812412065976 22224240 67 18341902836326872273 23402539 116 18410570682369255668 23419403 2 17201916145016556659 23536364 44 18192692640095933831 23558518 356 18044382861586353223 23559900 14 18343304726610736030 23622692 118 18264767843172083958 25147074 1 17968949716018570724 255183 313 18340786887637578635 283562 15 18198342845419703281 2916195 48 18272646801678896992 3545911 37 18340770356419141204 4073 2 18413109472857936854 474229 33 18334863775443437821 5104073 3 18340759443102408496 5364581 5 18196360636787957792 5924683 9 18339359777004831238 5969126 39 18129089203300231407 59755656 520 18336259068056557918 6669772 16 18198627631425686223 7226269 152 18201156560025526928 9981440 41 18190467043634809609 > 458.45 13.84 3.99 0.95 27.66 4.62 -0.25 -3.14 -2.78 -7.48 0.19 -0.1 -0.33 -0.37 > 933.575 > 268.7 > 2 5 10 $$$$