60188807 -OEChem-03182423553D 65 69 0 1 0 0 0 0 0999 V2000 5.2023 -3.1273 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 1.8524 -1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5456 -1.5484 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 1.3562 -0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -2.4146 0.5871 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8064 3.5073 -0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.0855 -0.1387 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1128 0.0394 -0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0987 -1.5151 -0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5505 0.5687 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.7348 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -1.1042 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -2.2701 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -2.0400 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 2.2117 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -1.0135 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 4.5384 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.5858 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -3.2722 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 4.6117 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 5.9266 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -2.0268 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 5.4657 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 6.2785 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -3.1546 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 -1.9035 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -3.0449 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -0.6426 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 -2.9255 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 -0.5231 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -1.6646 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 -0.2294 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 0.5446 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 0.0558 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -1.5026 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -0.1110 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.8979 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 1.9293 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 2.6431 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -1.2705 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -2.3761 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.1532 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 4.3455 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -3.7094 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -4.4920 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 -3.4935 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 3.7264 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -4.1826 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 3.6307 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 5.1232 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 6.6421 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 5.9726 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 4.8290 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 6.1113 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 7.3536 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 5.9989 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -3.9617 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -3.4427 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -4.0447 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 0.2717 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -3.8174 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 0.4853 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1737 -0.3242 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7276 0.3732 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9143 0.2571 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 58 1 0 0 0 0 2 15 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 47 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 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 22 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 60188807 > 1 > 1 5 4 6 2 3 > 33 1 -0.68 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.69 16 -0.15 17 0.3 18 0.37 19 -0.15 2 -0.57 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 42 0.15 47 0.37 48 0.15 5 -0.84 57 0.15 58 0.4 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 8 0.44 9 0.37 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 17 20 21 23 24 rings 5 4 7 8 10 11 rings 6 12 13 16 19 22 25 rings 6 26 27 28 29 30 31 rings 6 5 7 8 9 12 13 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0396688700000001 > 110.1206 > 56.054 > 10050765 1 18049721820713729274 10064457 181 17617094707903682668 10190206 1 18190762855634146502 10439779 11 18049712224832857920 10815517 723 18054811506486136385 10937287 8 17257370176871736229 11297750 10 18272087146608404882 11386260 185 18341042000289610511 12107183 9 17111828922505663424 12166972 35 18343023324427079363 12788726 201 18190470363591852814 12857493 111 18412263939989902892 12977781 61 17124812574587403046 13140716 1 18263628589874567610 13347071 3 18126567821981172569 13540713 5 17680998379940796066 13590594 115 18338249171307595043 13692114 37 17617637883548293177 138480 1 14807410179985510701 13944108 23 18190745421650352373 15081414 286 18339084911639527434 15082195 135 18052520361068175511 15210252 30 17749681787155647606 15320467 1 18265612281304258705 15326921 28 16756898911048251905 15400415 2 17329427763243571205 15420108 30 17695891612645840858 15927050 60 17473270872944832422 15968369 153 17983831450711964245 16988056 13 18339360889084837061 18681886 176 18340763831816030459 19246450 95 17332507477537102176 21133410 127 17608639846129267461 21344244 78 17826484739797929107 21591340 35 17908715269251549153 21857420 4 18410302427581632908 21860390 5 18198065982746479070 22223350 30 17401177008066333266 23559900 14 18337670940193363291 23845131 108 17184172955990052073 244849 19 17486189138761156634 3103668 31 18191590735780866581 376196 1 17615682277279080682 4760202 170 18337090313161568861 513532 50 18058179486663882342 563151 40 17542249873316920742 6371380 46 17618509122139115676 6443956 14 18335983172205214117 653340 110 18194388997299749410 9658208 31 17549254836301595194 9777508 108 17834665003233842400 9981440 41 17039506358959431651 > 625.99 10.5 9.05 1.15 17.45 19.84 0.08 -11.87 1.67 -3.22 -1.55 -1.15 0.04 0.25 > 1357.164 > 344.3 > 2 5 10 $$$$