131752486 -OEChem-03242300513D 74 77 0 1 0 0 0 0 0999 V2000 -2.6011 -0.2157 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 2.4159 -0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3469 -3.0748 -1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -2.4488 1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -0.9652 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 0.9510 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -0.8957 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 2.6962 -1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9693 1.2165 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 2.5406 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -1.4692 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -3.6239 -0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 -0.6049 -0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9549 0.9388 -0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4730 1.2022 1.3422 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8777 -1.1679 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 -0.1713 1.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1933 -1.1127 -1.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2097 1.6384 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6129 1.7580 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 -2.6427 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2642 -0.4929 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 -1.3081 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 2.0026 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 -0.8282 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 0.4010 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 0.6983 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 0.6031 -0.4921 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5546 1.2174 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8908 -0.8983 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3134 0.4015 -0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5731 -1.5833 -0.5836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7943 1.1779 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 0.2438 0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6272 -1.3804 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -3.0612 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 2.4922 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 3.3498 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -0.9376 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 1.2859 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 1.9330 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.2066 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -2.1795 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0756 -0.2581 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 -0.8101 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 0.9489 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 2.3690 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 1.0824 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 2.7234 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 1.9141 3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 -3.0061 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 -3.1065 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 -0.7046 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4177 0.5886 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 -0.8904 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 -4.0454 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 0.8041 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 1.3063 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -0.0413 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -1.0659 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 0.4807 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -1.5099 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.1486 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -2.2281 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 -3.1868 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -3.6055 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 2.9907 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 1.0700 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 2.4839 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7447 -1.3379 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 2.8277 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 4.0426 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 3.9993 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -4.5622 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 56 1 0 0 0 0 4 23 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 24 2 0 0 0 0 9 28 1 0 0 0 0 9 68 1 0 0 0 0 10 29 1 0 0 0 0 10 69 1 0 0 0 0 11 30 1 0 0 0 0 11 70 1 0 0 0 0 12 36 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 35 2 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 131752486 > 1 > 1 54 48 28 49 36 37 46 41 18 27 47 38 8 55 57 59 11 35 24 3 21 44 56 12 15 9 2 51 58 10 53 6 30 33 7 40 22 42 20 34 52 19 29 45 26 13 4 25 17 32 39 43 14 31 50 5 16 23 > 38 1 -0.43 10 -0.68 11 -0.68 12 -0.68 17 0.28 19 0.28 2 -0.43 21 0.28 23 0.71 24 0.71 25 0.01 27 -0.14 28 0.28 29 0.28 3 -0.68 30 0.28 31 0.56 32 0.28 33 -0.14 34 0.7 35 -0.07 36 0.28 37 -0.29 38 0.14 4 -0.57 5 -0.56 56 0.4 59 0.15 6 -0.56 64 0.15 67 0.15 68 0.4 69 0.4 7 -0.36 70 0.4 74 0.4 8 -0.57 9 -0.68 > 7.8 > 20 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 13 14 15 16 17 rings 6 5 28 29 30 31 32 rings 6 7 25 26 33 34 35 rings > 38 > 10 > 1 > 2 > 0 > 0 > 1 > 3 > 07DA622600000001 > 164.9624 > 101.616 > 11007060 377 18186521020560867905 11497681 19 18271239525537328903 12166972 35 17846216717340534953 13782708 43 18341892970159109126 13811026 1 18335701671838826090 14040222 275 18340787978818066116 14068700 675 17845934151958672979 14856354 85 17346597495670860621 14931854 50 17968360309282896703 15183329 4 18408321081853457098 15352257 5 18412265012971883294 15876981 60 17988652891432641913 16994733 274 13045938040526216452 19958102 18 17749671788176577522 23522609 53 18127721329363138280 23559900 14 18187365484082759008 23569914 152 17324893999258729807 23569943 247 18198905799604840458 4015057 19 18338803419594250769 437815 12 18411420630622360576 57527295 17 17241585322720541403 59755656 215 18187368710341403730 6009941 240 14345786154672049625 > 711.59 20.74 3.47 1.79 21.44 0.63 0.02 9.51 6.68 -0.01 0.71 -3.88 0.09 -1.05 > 1501.245 > 390.1 > 2 5 10 $$$$