53383698 -OEChem-04242402013D 58 62 0 1 0 0 0 0 0999 V2000 -1.5972 -0.8358 3.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -0.3708 -0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -1.7589 -2.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -0.9926 0.3335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -0.8061 -1.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -1.1503 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.5937 2.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -3.2390 0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -1.9105 -0.8082 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -3.1676 -0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.5814 1.2386 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4058 -1.9357 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -0.5967 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -1.3108 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 0.0531 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 -1.9959 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -0.5984 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 0.2563 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 1.0441 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.0384 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 0.8731 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 2.4375 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 2.2560 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 3.0400 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 2.8683 -2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 4.5244 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 -0.5540 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 0.2426 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 1.5613 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 -0.3361 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 2.3016 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 0.4041 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0140 1.7229 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -2.4770 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -2.8596 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -2.2127 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 0.1458 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -1.4680 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.4599 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -2.0440 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.2779 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 1.0012 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.2757 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 0.2795 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 3.0636 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 2.1119 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 3.5553 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 3.4086 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 4.9891 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 4.8002 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 4.9570 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 -0.2240 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 -1.6182 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 2.0238 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 -1.3620 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 3.3287 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1324 -0.0462 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6835 2.2992 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 53383698 > 1 > 1 21 93 16 100 6 61 49 13 75 95 86 9 60 72 26 62 27 53 99 106 3 73 71 45 12 120 24 56 104 22 52 84 111 41 58 54 39 101 103 87 78 36 11 17 109 83 63 5 64 23 31 114 107 115 14 113 8 80 59 82 77 110 65 34 118 25 97 70 121 92 50 4 94 88 76 38 112 91 15 81 66 48 10 79 43 98 67 116 33 102 105 42 44 57 47 69 29 28 20 37 51 55 119 90 32 89 68 85 40 122 108 96 117 74 2 7 46 30 35 18 19 > 40 1 -0.57 11 0.51 12 0.27 13 0.27 14 0.3 15 0.3 16 0.01 17 0.57 18 -0.02 19 0.12 2 -0.43 20 0.78 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.14 26 0.14 27 0.42 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.81 43 0.37 44 0.15 45 0.15 5 -0.66 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.59 7 -0.55 8 -0.34 9 -0.42 > 6.6 > 10 1 1 acceptor 1 3 acceptor 1 4 cation 1 7 donor 3 6 8 16 cation 5 6 8 9 10 16 rings 6 18 19 21 22 23 24 rings 6 28 29 30 31 32 33 rings 6 4 5 12 13 14 15 rings 7 6 7 11 16 17 18 19 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 032E921200000001 > 95.9638 > 50.806 > 10076449 9 17203322360807657039 10291535 26 18410579483305689113 10554248 39 17274830100226025414 10577160 103 18200580527380039101 11103572 155 9222969092304765348 11387372 6 9655574115406204269 11443803 9 17968088687066449757 12422481 6 18335708247961439860 13911987 19 16702019764358837911 14251764 30 9367047966051890204 14420673 8 10881393240633536286 14767858 380 15985098605299643172 14950920 106 12974191574072704733 15021287 119 14129064733493851582 15183329 4 15936126392027647122 15289351 153 16917353616214091378 16993427 108 15795148209262275713 20511986 3 18336257969035897690 21033648 144 18130516244585240389 21033648 29 18264222343185450320 21756936 100 17458350719520211811 22122407 14 18189341328759823700 22956985 138 16973363042363569911 249057 25 17676774283324349286 2748736 6 18272366435146607484 32027 91 17913226264907744118 4144715 1 18335993047089804142 4169191 19 16516260668655977076 44249763 50 18413389826083149828 563151 74 15719953510897455337 6376802 90 18411423890476534998 9981440 41 18187376397853101875 999808 66 11674877780292824592 > 626.65 20.29 3.85 2.19 44.78 2.31 0.73 14.84 -0.4 -7.53 -0.69 -0.35 -0.43 2.41 > 1364.919 > 339 > 2 5 10 $$$$