56604815 -OEChem-05052421063D 64 68 0 0 0 0 0 0 0999 V2000 -2.7021 -3.4064 -0.2648 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 3.2872 -0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 0.8868 1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 1.2008 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8941 -0.8317 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 3.4944 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -1.0242 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 1.2145 0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -1.1328 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -1.0871 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 -2.1320 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 -2.9701 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -1.1435 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 -2.2548 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -0.1491 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -0.0368 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5005 1.9077 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 1.2117 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -2.5919 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6526 -0.3427 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 3.3233 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7130 2.6439 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -1.7924 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -0.6757 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -2.1130 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -3.4059 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -1.6992 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 0.2916 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 0.6540 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0426 1.9192 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 -0.2704 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9590 0.0704 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 2.2600 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3532 1.3356 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2587 -0.4171 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1786 3.7760 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 -2.7232 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -1.7162 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -2.9712 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.9994 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 -0.6434 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6218 -0.7525 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 1.9710 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 1.3664 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7313 0.6348 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3726 0.7499 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 -3.4544 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 0.5263 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5547 3.9310 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 3.8196 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7953 2.6404 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 3.2279 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -0.0485 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -4.3360 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -1.7391 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 2.6486 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -1.2526 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4001 1.5993 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8616 -1.2586 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5840 -0.2086 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4502 0.4198 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3012 4.8001 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5913 3.7538 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7254 3.1248 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 28 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 33 1 0 0 0 0 6 36 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 56604815 > 1.2 > 1 54 32 71 34 38 20 29 68 60 10 40 46 44 78 56 5 66 7 37 62 36 4 75 6 12 76 27 57 18 73 26 23 13 67 41 35 48 14 49 74 30 43 21 19 24 33 9 22 64 79 17 31 53 16 63 3 8 61 47 59 72 77 28 70 51 50 55 58 45 69 15 65 52 25 11 39 42 2 > 44 1 -0.08 10 -0.49 11 0.3 12 0.14 13 0.12 14 -0.14 15 0.33 16 0.57 17 0.27 18 0.27 19 -0.15 2 -0.56 20 -0.15 21 0.28 22 0.28 23 0.05 24 -0.15 25 0.17 26 -0.11 27 0.44 28 0.54 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 0.28 36 0.28 4 -0.57 47 0.15 48 0.15 5 -0.36 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.48 8 -0.81 9 -0.57 > 10.8 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 1 9 25 26 27 rings 5 7 11 12 13 14 rings 6 13 14 19 20 23 24 rings 6 2 8 17 18 21 22 rings 6 29 30 31 32 33 34 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035FB88F00000001 > 119.6382 > 60.986 > 10 15 18334575750372874667 10190206 1 18270665576843180159 10930396 42 17095519621959071437 11409948 8 18335712680620877611 11421887 45 18339906161360154057 11456790 92 13767929004983411157 11578821 258 18411418393388173557 11621639 148 18261398879789660301 12098696 120 18272373096556240984 12522641 68 18131348630786268511 12539765 74 17988368053227273087 13740195 50 18114465651801594915 13947947 74 17988923375038903040 14617042 71 18413111658178743129 15064986 266 18271809072424036007 15152005 290 18411699907050608270 15183329 4 15913036570571713695 15840311 113 18334298652600659438 15890870 6 18412544322910361585 17686467 74 17894917339321113645 18608769 82 18341894100506135043 19302320 297 18187928430537811148 19315958 150 18341334418210059622 20105231 36 11167935888861053733 2026 5 9511166457601766165 20609170 114 17749112245092169259 20721686 146 18341332271580941372 21033648 29 18114182995345049511 21585482 111 18409731777427277260 23569943 247 10015326623253600956 23576562 1 15984241067333404849 23729417 116 17696185185918937895 24771293 8 18335698368665824823 25269216 80 16916773141881558159 3711267 37 18411428310198361968 3918712 181 18411134728046109552 4073 2 18409169930315678002 4403749 210 18335138675400633931 4516262 110 18260818277304978863 45270241 37 18201445718503700966 5776283 40 18272368706598557152 6201320 82 18339376240058153708 636775 72 18409166623807083425 > 695.44 37.97 4.56 0.95 8.52 1.38 0.02 43.95 -2.47 -1.48 1.69 -0.58 0.1 2.39 > 1497.884 > 386.4 > 2 5 10 $$$$