60193650 -OEChem-05072419243D 72 77 0 1 0 0 0 0 0999 V2000 -3.8024 -1.5294 2.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -0.2316 1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 6.2875 -1.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -1.7042 0.8283 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5664 -0.8410 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 1.8481 0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 -4.3683 -1.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -0.1037 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -1.3882 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 0.9716 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 0.3820 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -0.4205 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 0.7147 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.5787 0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9115 -0.5842 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -1.3426 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 2.3368 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -1.0191 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 2.8556 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -0.6598 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -2.2401 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 -0.5230 2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -2.5112 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -1.0316 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 -2.2176 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 3.1900 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 1.9803 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 4.1748 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -2.9851 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 4.5113 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 4.9953 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 -4.2636 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -2.3974 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 -4.9069 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -3.1243 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 6.7241 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 -2.2776 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -1.2775 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 0.5427 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 1.3547 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.5156 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -0.8491 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -0.7432 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -1.5478 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -0.1679 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -1.4186 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -2.3554 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -0.3868 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -2.9495 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -1.4556 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 0.4372 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -0.6661 3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -3.1998 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -2.8677 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5804 -0.1326 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 -1.2949 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 -1.9173 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 -3.0017 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 2.8380 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 2.8239 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 1.0823 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 2.1613 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 4.4984 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 5.1599 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 -1.4781 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 -4.7514 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.4037 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 -5.9053 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 -2.7110 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 7.7730 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 6.6930 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 6.1725 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 65 1 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 34 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 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 25 58 1 0 0 0 0 26 30 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60193650 > 1 > 1 2 4 13 29 11 14 19 20 3 6 5 18 12 15 25 24 27 21 17 8 22 10 23 26 30 7 28 9 16 > 38 1 -0.68 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 0.05 19 -0.15 2 -0.57 20 0.58 21 0.41 22 0.28 26 -0.15 27 0.26 28 -0.15 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.16 35 0.16 36 0.28 4 -0.81 5 -0.66 59 0.15 6 0.05 63 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 0.18 9 0.27 > 8.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 acceptor 4 18 23 24 25 rings 5 6 10 13 17 19 rings 6 17 19 26 28 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 6 7 29 32 33 34 35 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B7200000001 > 110.4504 > 66.146 > 10290309 65 17835808486605010056 10411042 1 18189637058094134873 10675989 125 17328301858540328741 11062273 23 18266180530840700576 11297010 23 16821358274020635180 11386260 185 17979044379760818871 11477941 20 18337405919594540668 11488393 25 17687181306773103467 11578080 2 16372964676376704339 11763715 3 18336841887024628150 12633046 712 17203892963981252458 12788726 201 18188484662333680360 13009979 54 17915471694989081827 133893 2 17832997413667331123 13540713 5 17769115749797971403 13690498 29 18339655447302265774 13692115 46 18121802555132491949 13757389 114 18339368439774675333 13782708 43 17918277554664787998 14017579 153 17907574736829225661 140371 6 17834387195953565347 14114206 34 17822008713743786986 14114211 68 17259059593816149600 14114211 80 17838341770302501672 14117953 113 18340195320749476757 14508225 48 18339918332932382887 14675019 173 18338520854434357139 14856354 85 17752238082432920434 15198563 99 18411696590929194038 15219463 3 17411387227259276113 15297060 5 17691974765597075032 15444296 8 18412832382045505630 15684973 49 17973423426758084170 15876981 60 18334306366039845462 15950262 2 15144039104108838541 17686467 74 18271239552135028426 20101258 96 18336272313740804825 21365058 113 18267020754955570519 21716022 299 17978516660753758221 23576562 1 18262795289774564877 24771750 20 16964637313510146900 255183 313 18127713546939368163 255183 451 18126000718071780711 3103668 31 18337099086998993789 376196 1 17252026034932956097 4280585 95 18339067298031783858 4394409 98 17042902188059780438 4461854 278 18197793116039803009 46194498 28 17614537656253892919 5080951 261 17559376003928291510 613672 6 18124294245908122154 6608658 132 18262230011004661885 6700243 42 17842031899207948590 70251023 43 18050854617366689427 > 703.33 12.02 8.71 1.88 25.6 12.3 0.75 -14.9 -4.81 -14.26 -6.06 -0.32 -0.95 0.14 > 1529.693 > 382.1 > 2 5 10 $$$$