39187 -OEChem-03282405553D 47 49 0 1 0 0 0 0 0999 V2000 1.8058 2.5450 -0.0820 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -0.5577 0.8737 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -1.4173 -0.9122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 1.0864 0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1193 0.6250 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 1.2586 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -0.0101 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 2.5818 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 0.4117 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -0.7158 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 3.4340 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 1.5095 2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -0.3650 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -1.5114 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 0.4975 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.7635 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -2.6069 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -0.5427 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 -1.6554 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -0.9636 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -1.8400 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -0.8696 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 0.4334 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 2.4186 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 3.1369 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 4.3534 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 3.7273 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 0.6998 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 1.9810 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 2.2378 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 0.4852 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -0.7118 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -1.0134 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -1.9492 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 1.3588 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.6397 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -3.4810 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 -2.9464 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -2.3638 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -0.4799 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 -2.4530 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -0.9002 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -1.6938 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 0.0001 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -2.2099 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -1.0253 -2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 -2.6700 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 39187 > 0.8 > 2 5 7 6 8 4 1 3 > 21 1 -0.46 10 -0.15 11 0.23 13 0.27 14 0.26 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 0.05 20 0.27 21 0.27 3 -0.81 35 0.15 36 0.15 4 0.41 40 0.15 41 0.15 5 -0.33 6 -0.18 8 0.18 > 4.8 > 5 1 2 cation 1 3 cation 5 2 5 6 9 10 rings 6 1 4 5 6 8 11 rings 6 9 10 15 16 18 19 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000991300000002 > 61.6825 > 25.532 > 10906281 52 18263089984102111992 10967382 1 17753877617974303121 11578080 2 14690851291637671146 116883 192 18412260614640827973 11961588 58 16733829851204997630 12251169 10 11023811882136014390 12363563 72 18342189838393541606 12553582 1 18262511499214310737 12617007 42 18335699485431434253 12623949 98 17617408476650529283 13134695 92 17775281711578673905 13140716 1 17825367821257980073 13149001 5 17970358211297854402 13533116 47 17774442823615812191 13544653 18 17775570806106572150 14251745 187 18409444774025328920 14790565 3 17474387976642855085 15475509 8 18127418856738937477 15848702 151 18272934951013166895 16945 1 18261946337141943329 17357779 13 18272365343659912092 1813 80 18199209358901518559 18186145 218 18261666065051234177 20645476 183 16081084917689400395 20645477 70 18269543000765302535 20871999 31 18334301933364732332 20905425 154 18121204394816046738 21285901 2 18410571794966271476 22182313 1 17752776993559477747 22907989 373 17682724745886242750 2334 1 17680975603317177561 23402539 116 18261391109919372454 23419403 2 17916845968617641984 23526113 38 18336269062371401321 23557571 272 18340756049545760424 23559900 14 18337381746753843580 2748010 2 17969775483373430473 3060560 45 18116973650413800755 3286 77 17703788158331068025 3323516 105 18335420205362385607 484985 159 16768194791095190486 5262128 65 18411706516493281580 633830 44 18261661684416688055 7364860 26 18122341556217005133 84936 31 17773585220982107160 9709674 26 18046623679585751307 > 426.06 6.79 3.21 1.75 0.78 1.71 -0.24 -4.51 3.68 -1.07 0.16 -1.09 -0.44 1.48 > 890.428 > 246.5 > 2 5 10 $$$$