45358010 -OEChem-06201306313D 54 59 0 1 0 0 0 0 0999 V2000 -0.7256 0.4250 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 2.7849 0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 -1.8729 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -1.5406 0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 1.8421 1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -1.6272 2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -1.8731 1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 3.2689 -1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -3.6973 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -1.8284 -1.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 0.3873 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1499 -0.2793 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9183 1.0099 -0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8166 1.6088 1.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2427 0.8146 -0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3342 0.7876 0.4833 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7594 -0.3633 1.8905 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3459 -0.5184 -1.3623 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1702 -0.4650 1.3192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2882 1.4715 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -1.6733 0.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5605 2.4692 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 0.3740 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 0.3630 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5814 -2.5544 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 -1.1112 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -0.6733 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 1.5861 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -0.2451 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 1.1300 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 1.7286 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 1.5614 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 0.2550 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.4243 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 -0.5715 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 2.4539 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 0.8733 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -2.0142 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4326 0.4385 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 1.5983 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -1.9830 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -0.5664 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.7134 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -0.5086 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 0.4714 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 -1.1684 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 1.3195 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 1.9714 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 2.4034 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -0.4852 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 0.8558 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 2.2089 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 0.9089 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.7914 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 22 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 39 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 45358010 > 0.8 > 1 > 24 1 -0.56 10 -0.57 13 0.34 14 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.43 21 0.34 22 0.66 24 0.06 25 0.66 26 0.66 3 -0.43 4 -0.43 40 0.4 41 0.4 5 -0.68 54 0.4 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 2.8 > 17 1 1 acceptor 1 10 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 23 27 28 29 hydrophobe 5 1 11 12 13 18 rings 5 11 12 14 15 20 rings 5 11 13 16 17 19 rings 5 2 11 13 14 22 rings 5 3 12 18 21 25 rings 5 4 16 19 24 26 rings > 30 > 8 > 3 > 0 > 0 > 0 > 1 > 6 > 02B41BBA00000001 > 151.4589 > 89.663 > 10863032 1 16588019130225808186 10930396 42 17978756290592877832 10948715 1 17894345557933581047 11370993 70 17530683212623610322 11578080 2 16953948514225831452 12011746 2 18339926042414230599 12035758 1 18195253449319543440 12553582 1 18271525282532844009 12788726 201 17201079180429228865 13140716 1 18342459231226198504 13224815 77 18336274487242156620 13583140 156 17532096175586825656 14223421 5 18192723245473039372 15209289 33 18130800000184245395 16945 1 18194121815425651049 17349148 13 17822287968596776410 17492 54 18339361997307504574 17980427 23 17829587488949593064 19591789 44 18342453759802002870 20691752 17 18268124613253273103 20905425 154 18266170643435301846 21421861 104 17974575693210037739 22393880 68 18272075124382929621 22907989 373 17826269347451037772 2334 1 18341612671702471315 23419403 2 17246418942427664761 23559900 14 18115864097395314098 2748010 2 18267585882409469929 296302 2 16950285108843426380 70251023 43 17840323128783605815 > 558.69 6.12 3 1.81 2.19 0.41 -0.12 -0.61 2.44 -0.25 -0.06 -0.22 0.12 -0.14 > 1282.791 > 290.7 > 2 5 10 $$$$