71025370 -OEChem-04272400093D 58 61 0 0 0 0 0 0 0999 V2000 0.7121 5.5443 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 -0.0454 -1.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -1.4314 0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -0.9558 1.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -3.1184 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5784 0.4970 0.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -0.6908 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 -0.6881 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8903 -0.9450 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -1.7256 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 0.2676 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8951 0.0202 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -2.4244 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -2.1454 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -0.7455 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -1.6673 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -2.8758 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 -1.4247 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 1.7829 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -3.8233 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 0.4267 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -2.3890 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 -3.5896 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 1.9546 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 2.8753 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 3.2185 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 4.1394 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 4.3109 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 5.6482 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 0.3060 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -1.7006 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -0.3853 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 -0.8326 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1924 -1.9774 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 -2.7256 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 -1.7267 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 0.1913 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 1.3045 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 1.0458 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9019 -0.2363 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5437 0.6223 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -0.5044 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 -3.4248 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -2.4369 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -0.4905 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -4.7710 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 0.6655 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 1.1107 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -0.5738 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -2.2034 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -4.3471 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 1.1210 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 2.7930 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 3.2812 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 4.9866 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 6.6973 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 5.0608 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 5.3945 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 15 2 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 21 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 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 71025370 > 1 > 2 17 34 15 53 51 67 68 7 66 48 30 24 43 4 21 36 50 52 45 8 60 44 28 62 10 59 32 35 55 39 25 33 65 56 13 47 26 6 64 49 1 42 16 27 29 31 58 20 69 41 46 40 61 54 18 37 3 11 19 22 5 12 14 23 63 57 9 38 > 35 1 -0.36 10 0.27 11 0.27 12 0.27 13 0.41 14 0.48 15 0.41 17 0.31 18 -0.15 19 0.1 2 -0.9 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.9 4 -0.62 41 0.36 42 0.36 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 > 8.2 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 3 4 5 14 cation 3 4 6 15 cation 6 16 17 18 20 22 23 rings 6 19 24 25 26 27 28 rings 6 2 7 8 9 11 12 rings 6 4 5 14 15 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043BC2DA00000002 > 96.7563 > 55.998 > 10483366 6 18265354952765445332 10556698 54 17321215150091515709 10653451 467 18340757235341934304 10937287 8 17691971878808664233 11059845 2 17263259127128815504 11297750 10 18198900302552538786 11386260 185 18411131434270073365 12166972 35 18202285775905305555 13944108 23 18334300902504867133 14289585 56 18127969702910380535 15003188 100 18410004477585283339 15081414 286 18410579495831907915 15419008 47 18041287565341547087 15420108 30 17764852986198476752 16988056 13 18410576188591318317 17138139 8 17043980829997788268 21133410 127 17682118017605844125 21133410 230 18269542859616905722 21857420 4 18335424526088904300 21860390 5 18412542141130395831 21987440 362 17901109938494950516 221357 26 18340207371800357615 23559900 14 18413110576169024035 23576562 1 18269282420425348295 3103668 31 17905055750555382869 376196 1 17976533132960560131 4066623 53 18336832975051624974 4353968 344 18124903183273738886 44317340 157 18272090552565398035 5081480 168 18271817791222373215 53794403 172 18190746530115008119 54728670 133 17685727486577851304 5969126 39 18054796087918177238 6086070 43 18333167271778204923 > 566.03 12.3 7.41 1.65 29.39 12.08 0.09 -8.36 2.34 -8.38 2.96 -0.32 0.34 3.15 > 1211.848 > 312.4 > 2 5 10 $$$$