54331060 -OEChem-03182422513D 62 67 0 1 0 0 0 0 0999 V2000 3.2378 1.0634 0.6847 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 1.9367 0.5350 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5433 -2.4047 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.9307 -2.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -0.2354 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -0.0104 -1.0399 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6872 -1.8424 1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1416 -3.1323 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -2.1593 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -0.8376 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -2.8384 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -0.8738 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -1.6874 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -0.0201 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -0.7991 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 -0.0222 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -1.5952 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 0.7049 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -0.4412 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 0.7762 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 1.1309 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0117 0.2593 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 1.9810 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 -1.2286 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 1.3269 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 -1.0798 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1040 1.6951 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 3.3596 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1422 -0.4268 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3948 1.7519 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 3.0838 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 -1.4731 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 3.9093 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3989 -0.0064 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 1.0657 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -1.3870 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -3.6483 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -3.8221 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -2.7304 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -2.7899 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -3.7519 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -2.6025 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -1.1553 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -0.2990 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.1039 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 0.6714 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.5357 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 1.3065 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -2.1780 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 -0.9442 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 -0.9913 -2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -1.0651 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 -2.0421 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 1.0954 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 4.0029 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0712 -1.2656 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 2.5852 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2328 3.5282 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 4.9856 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2906 -0.5226 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5094 1.3746 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6103 -2.5859 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 32 1 0 0 0 0 3 62 1 0 0 0 0 4 32 2 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 20 2 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 3 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 3 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 23 28 2 0 0 0 0 24 32 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 33 1 0 0 0 0 28 55 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 35 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M CHG 1 6 1 M END > 54331060 > 0.8 > 3 9 11 10 8 1 5 4 6 2 7 > 46 1 -0.2 10 -0.14 11 0.14 12 0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.11 19 0.2 2 -0.08 20 0.33 21 0.1 22 0.33 23 0.1 24 0.43 25 0.04 26 0.51 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.66 33 -0.15 34 -0.15 35 -0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 61 0.15 62 0.5 7 0.14 > 5.2 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 32 anion 5 1 5 19 21 23 rings 5 2 6 20 22 25 rings 6 21 23 27 28 31 33 rings 6 22 25 29 30 34 35 rings 6 7 8 10 11 13 15 rings 6 7 9 10 12 14 16 rings > 35 > 0 > 1 > 0 > 2 > 0 > 1 > 1 > 033D06B400000003 > 109.798 > 50.961 > 10 15 15068630374675679607 10319688 67 16225763034824044673 11017883 126 17560803165736656502 11062273 23 17314807397434452011 11273773 42 18413386558167074585 11331351 85 10159696906976238051 11386260 185 18272095998494330132 12013929 94 18409447026123755547 12144603 126 18272371929085006465 12539765 74 18272091574187281815 12664476 115 18186801366604894268 12925494 130 18191302882688141400 13617811 41 17603872182757497388 13782708 43 13326850041471546283 14394314 77 18409731717382819521 14664723 55 18131354086158806047 14849402 71 18410009966749037009 150020 25 18407761439399178999 15064981 194 18191597560092937727 15183329 4 16558755632442399041 15276724 80 18336538314773508069 15392192 104 14779274098263561906 15685185 35 18262799712895176969 15840311 113 18410857663473291652 16992787 43 18335417972580953985 1754911 235 18411978040980346477 17686467 74 17967814952037992637 19304671 126 18410858780971487624 20105231 36 16486967402918572983 21033648 29 17749672991062618402 21521721 280 18334573534638917139 21585481 104 17845942840039527389 23516275 100 18263637519482036820 23522609 53 18059861607038335353 24771293 8 18113896079156218085 3044373 193 18060140929825064732 34797466 226 18272087171771709695 3552219 110 18059862758116561617 3986486 107 18268727039026312766 4073 2 18333730252170449659 4093350 32 18060137639605750676 4112364 45 17458889492686012842 439807 62 14979953649135226710 4625314 4 18343580729514229623 5265222 85 17489013985832573319 5758199 1 18333728027308363441 58902169 19 17988917877485811220 59682541 35 17603308155368294193 59682541 52 17561085817649709000 6698420 124 18335710416682164443 9961470 85 17975973481886056113 > 706.28 30 3.54 1.51 33.41 1.26 0.62 16.97 10.11 -7.56 -1.21 -0.63 -1.12 1.4 > 1537.595 > 386.8 > 2 5 10 $$$$