135398745 -OEChem-09272321133D 42 45 0 0 0 0 0 0 0999 V2000 1.4643 -3.4187 -0.2901 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 0.2992 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 1.2583 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.1902 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.0141 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 0.8110 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -0.2147 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 1.8309 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 0.8273 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 0.1456 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -1.2529 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 2.2264 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -1.6976 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -2.3837 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 1.3118 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 0.3363 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -3.6005 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.6191 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.7091 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -4.9528 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 2.9652 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 2.0046 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.2869 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.0248 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -1.1292 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.4589 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 2.7302 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 2.1296 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 0.3819 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 1.6866 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 2.5158 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 1.7849 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 3.1337 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -2.3123 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.5557 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 3.3964 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -0.0337 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -5.5305 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -5.5014 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -4.9014 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 3.9810 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 2.2546 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 135398745 > 0.6 > 2 5 4 1 3 > 28 1 -0.08 10 0.59 11 -0.09 12 0.27 13 0.12 14 -0.15 15 0.18 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.79 20 0.18 21 -0.15 22 -0.15 3 -0.81 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.63 41 0.15 42 0.15 5 -0.58 6 0.37 7 0.37 8 0.27 9 0.27 > 2.4 > 8 1 3 cation 1 5 cation 1 5 donor 3 2 4 10 cation 5 1 11 13 14 17 rings 6 15 16 18 19 21 22 rings 6 2 3 6 7 8 9 rings 7 4 5 10 11 13 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 0812055900000002 > 80.2946 > 40.627 > 10411042 1 17329709821602331755 10688039 33 17469884849271599858 10693767 8 17915179005684125550 1100329 8 18337668621090404138 11370993 70 18411417349251366128 11582403 64 17387384957402585721 11725454 13 17603852387136814365 12293681 160 17989486329234823361 12553582 1 17546451076923574547 12643181 29 18410863183877234724 12730499 353 18335991874463206889 12769317 202 18339348661445151797 12788726 201 17907279293531794906 13004483 165 17402327569469355026 13009979 54 17127049002359031531 13140716 1 18335986380556827531 13540713 4 17984994949659567908 13583140 156 16806428383668646937 138480 1 17834115243040792034 13955234 65 18192434061452181947 14787075 74 18129380574281978863 14790565 3 18194983863467013220 15042514 8 17760653963438527395 15664445 248 17696762055892344719 16728300 4 17100561793395669610 17138139 8 17700100439951399343 1813 80 17409933522648377463 19427546 62 18409168831209458893 19784866 34 18411133619680517285 20157964 124 18337950066260761085 20510252 161 17765156455348814322 21033648 29 18339355370147483017 21049683 118 18192406745006505857 21307412 95 18057068881853155278 21641784 216 17251469076575016420 22182313 1 18265636409691737574 22182937 141 18268435817977678480 2255824 54 18196933275464502463 22907989 373 17759522565978281932 23558518 356 17972597972803369274 23559900 14 18121215386138348547 23598291 2 17627799617245724601 23845131 108 18334577936933305771 25 1 18410571773322616556 2748010 2 18267320900639984286 283562 15 17686332479707416322 3091708 16 9191282231668540522 335352 9 18410856547678106156 3380486 145 17400649718936284539 350125 39 18121792878281107320 352729 6 18270407225431241714 3886686 26 18122872517928999938 4409770 3 17977376458521930027 474 4 18412543176323028433 495365 180 18338507556582534689 532947 4 18340211765451440814 6025842 7 18338791192449573453 633830 44 18272938193481652957 6443956 14 17977667502759025302 7164475 11 17615409590264296140 7364860 26 18194401087216202543 77188 2 17472977298886668447 81228 2 17612876315057136466 8272917 22 18268430140168199741 84936 182 18272366430107731673 9709674 26 18127699442435481860 9981440 41 18339633563715555306 > 436.68 8.14 5.14 0.91 3.46 7.01 0.01 -10.43 -1.21 -0.68 0.76 0.67 -0.15 0.49 > 937.327 > 242.8 > 2 5 10 $$$$