34756 -OEChem-03112022493D 50 52 0 1 0 0 0 0 0999 V2000 2.5774 0.5195 -1.7560 S 0 3 2 0 0 0 0 0 0 0 0 0 -0.3822 0.9094 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 2.8305 1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 3.4810 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 0.2448 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -1.2381 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 0.0381 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -2.0828 0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 0.8056 -0.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 -3.0820 -0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 -0.9824 -0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 -3.1857 0.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.5820 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0168 1.7958 1.2564 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4301 2.1021 0.9181 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6719 1.2582 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8963 0.7437 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.1647 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -0.1183 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -1.1704 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 -1.3135 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 2.2744 -2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -1.4388 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -1.6607 -0.4273 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3615 -1.8631 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.8928 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 0.2786 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 2.5580 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 0.8704 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 1.8806 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 1.8140 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.2183 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.2596 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 0.8204 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 0.4058 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 2.9852 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 3.6973 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -1.3304 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -1.5781 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -1.9246 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 2.8060 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 2.7232 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 2.3628 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 -1.4553 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 -3.3103 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 -3.6402 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 0.9566 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 -3.4698 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -3.8446 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 0.7525 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 26 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 25 1 0 0 0 0 11 27 2 0 0 0 0 12 25 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 1 1 1 M END > 34756 > 1 > 1 60 66 17 24 37 46 28 65 29 35 38 57 45 40 2 39 25 19 73 33 56 70 72 9 47 27 34 50 6 10 64 16 63 44 48 36 49 11 18 41 5 61 12 54 58 31 13 68 14 69 51 67 21 15 30 43 20 23 26 4 59 71 53 22 3 32 74 42 7 55 52 62 8 > 8 > 18 1 10 cation 1 10 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 26 anion 3 7 8 20 cation 3 7 9 19 cation 3 9 11 27 cation 5 2 13 14 15 16 rings 5 7 8 19 20 23 rings 6 9 11 19 23 25 27 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 000087C400000001 > 56.5648 > 92.023 > 11796584 16 18334855004518852263 12166972 35 18186525418717979892 12516196 113 18131632287695093330 12596602 18 18410571744233538272 12633257 1 15985095340987315718 12760667 363 18343023268149145807 12895836 83 10953754321450506270 13533116 47 18408608084848521668 13782708 43 18265057002125329551 14068700 675 18333448733958897772 14251751 18 18408322185601568790 14251752 14 17967247577302464021 14341114 328 12463573958642944639 14347332 77 18186238415875857084 14848178 5 18409732842072452598 14866123 147 18199198295809913569 15183329 4 17894635837651524526 15188451 53 18337104576088568546 17857418 61 18259987059314073982 18222031 100 18041286461809134966 19784866 240 18260271819719337108 20567600 70 18341048614212035658 21033648 29 15410351974581086633 21315763 87 17132116831565901078 21344244 78 15984554411436814235 23559900 14 18337667624562798965 255183 313 17911824387498011697 3004659 81 18333739030798343830 3886686 26 17406279833019774206 4058900 60 8141822602651406013 439807 62 18188216519632268939 463206 1 18341334508288867463 5104073 3 17917440838551671129 56616090 163 11169914978877303784 57035037 87 14620514472790850529 5718773 13 18270114755671368591 59682541 35 18131340939522285314 59682541 52 15792000182448440570 > 500.26 17.23 3.28 1.46 8.3 0.12 0.04 -15.07 0.63 -0.53 0.8 2.01 0.83 -0.7 > 1039.852 > 287.3 > 2 5 10 $$$$