11431912 -OEChem-04262423103D 73 74 0 1 0 0 0 0 0999 V2000 2.6469 -1.3955 0.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 -0.6107 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -2.1552 -2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 3.3605 -0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 0.1704 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -1.6343 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -0.8718 -0.9371 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -1.4101 1.3658 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2999 -2.7034 0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0409 -1.8063 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 -3.1927 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -3.1381 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -0.0469 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -2.6158 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -3.0492 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -2.9899 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -1.7934 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5591 -4.1834 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.1191 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 -1.9997 -1.1935 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4337 -3.6491 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 2.1370 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 3.2582 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.2561 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 4.2557 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 -0.7900 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 4.2168 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.3376 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 3.3258 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 2.2556 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2468 0.4688 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 5.2732 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7524 1.5686 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 1.5997 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 2.6941 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 2.7383 2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -2.1539 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -3.3955 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -1.8333 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -1.0798 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 -2.5401 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -4.2047 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -0.0809 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 0.1207 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.1710 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.9624 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -3.9307 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -1.6440 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -4.1120 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -5.1326 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 1.1161 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -2.9058 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -4.7220 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -3.1820 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -3.5144 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.1572 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6406 -0.1118 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 -1.3150 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 5.2498 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 4.0576 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 1.3463 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 3.3867 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 2.2025 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2208 0.4586 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 5.1837 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 6.2709 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 5.1983 -3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 2.4778 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 0.6968 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 3.6184 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 3.0715 3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 1.7615 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 3.4459 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 11431912 > 1 > 2 7 5 13 10 12 1 3 9 6 11 4 8 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 36 > 4 > 0 > 6 > 0 > 0 > 1 > 26 > 00AE6FE800000002 > 62.6021 > 45.718 > 10653451 467 17975688390789125237 10838868 217 17906454325711232361 11513181 2 17917712435330493302 11756154 67 18197222434432909918 12422481 6 18340764858481103295 12788726 201 17985273121189256137 14289585 56 18046065956391115376 144659 178 18343021103470311473 14784336 7 17479999235872254167 14790565 3 17615409594369443820 14955137 171 18262244322083657535 15081414 286 18335975450181395014 15297060 5 17910958264513665832 15840311 113 18202282464664627819 16112460 7 18410292523370957016 16993438 75 17253996351253913960 17818456 19 18130790066357828697 20739085 24 18335422352555785877 20764821 26 18191289499928203908 21792965 302 18199481978753391502 338550 245 18343863307659232113 3493558 16 17487624026429384603 53814476 47 15291026598692795209 9982175 49 18339933627891217945 > 700.67 12.95 7.34 2.02 8.86 5.39 -0.2 -4.85 -3.96 -8.15 2.74 0.99 1.45 -2.85 > 1421.727 > 402.6 > 2 5 10 $$$$