56588856 -OEChem-04252417183D 59 63 0 0 0 0 0 0 0999 V2000 -3.7287 -1.1653 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 -0.2773 1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 -5.0801 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 4.0707 -1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 1.1192 -1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 2.9227 0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 1.0953 -0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -0.0496 -0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -0.0794 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 0.5666 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 1.9568 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 0.7560 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 2.3721 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -1.4292 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -1.3881 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 0.0129 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 2.1624 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 2.7582 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 1.0143 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -2.6974 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -2.5740 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 0.3994 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3149 0.9095 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -3.8707 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 3.0555 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -3.8076 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 0.0997 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -0.1035 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 0.0182 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 -0.4234 2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -0.3883 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1893 -0.2666 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 -6.2399 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 5.0205 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 -0.4698 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 2.8522 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 2.9960 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 3.8309 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 0.1157 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 1.8886 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -2.7867 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -2.5384 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4096 0.8755 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 1.7790 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -4.6798 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -0.0372 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.1673 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 -1.3486 3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 -0.4907 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 0.4139 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -0.5450 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2184 -0.3315 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -7.1115 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 -6.3077 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -6.2942 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 5.5342 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 4.5191 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 5.7572 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -0.6915 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 3 24 1 0 0 0 0 3 33 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 17 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 32 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 35 2 0 0 0 0 31 51 1 0 0 0 0 32 35 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 56588856 > 1 > 1 8 20 24 3 19 13 22 11 14 6 5 12 9 7 4 17 10 16 21 23 2 18 15 > 42 1 -0.57 10 0.09 11 -0.14 12 -0.15 13 0.44 15 -0.15 16 0.54 17 0.09 18 -0.15 19 0.3 2 -0.56 20 -0.15 21 -0.15 22 0.49 23 0.28 24 0.08 25 0.63 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.28 34 0.28 35 -0.15 38 0.15 4 -0.43 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 59 0.15 6 -0.57 7 -0.66 8 0.29 > 8.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 13 16 rings 5 8 9 12 14 15 rings 6 14 15 20 21 24 26 rings 6 27 28 29 31 32 35 rings 6 9 10 11 12 17 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F7A3800000001 > 125.1296 > 50.999 > 10074138 170 18123438774569836970 10162869 55 18341604920647888693 1100329 8 18339636862366482692 11445158 3 18040434420973943357 11646440 116 18202284684308671528 11719270 70 18337949000607016759 12035758 1 18412821395809539576 12788726 201 16678095821758389228 12839892 36 18265318535003979618 13140716 1 18268708483950312093 13540713 4 17904201434726940693 13540713 5 18053376879813654469 13692114 37 18340479088928149187 13726171 33 18052557744220907052 14020679 6 17967810595706629538 14028597 1 17560521677463288099 14466204 15 18338509738220406801 14790565 3 18195261116285065957 14863182 85 18337962173082056710 14955137 171 18336267860039358836 15420108 30 17547888551058959283 15815584 197 18197786505008818703 15927050 60 17976827811073485228 15968369 26 18117282458604796143 16112460 7 18198346341216393289 16728300 4 17534879928321828010 16994733 274 15554156013155631162 17913733 40 18272376334877517627 19611394 137 18113912562496668154 20028762 73 18201147849826478791 20600515 1 18343294899536126484 21033648 29 18058709386849248800 21781051 124 18188790365807041410 21814621 53 15769232595456705295 22149856 69 18195549029923811561 22223350 30 18128244786853993466 22311459 1 18339074900820418773 22956985 138 17759518872544647418 23558518 356 17975401731649107334 23559900 14 18272656800742473268 3178227 256 18337402599057520721 392239 28 17846204553808490801 465052 167 17894634738218985296 469060 322 18268720419501560672 5104073 3 18269840985723081577 > 675.11 12.2 6.24 1.65 7.85 6.13 1.61 -3.04 9.39 -1.64 -3 0.1 0.1 -0.11 > 1500.052 > 365.7 > 2 5 10 $$$$