6433090 -OEChem-04262419463D 45 47 0 0 0 0 0 0 0999 V2000 0.2032 0.6059 -2.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 0.2159 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -1.5958 -2.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 -0.7064 0.4049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -0.1322 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -0.4206 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 0.5579 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 1.2869 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -1.1515 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -0.3058 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.9012 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -1.0774 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.8303 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -2.0517 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -0.6102 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 0.6834 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 3.1744 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 -1.9900 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 3.1036 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.9642 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 3.7756 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -2.9334 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 0.0981 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -1.2940 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 -1.4291 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -0.4149 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 1.5873 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 0.5668 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 1.4646 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.3846 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 1.3300 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 -2.1437 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 1.3624 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -1.8046 -3.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 -2.3879 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 3.6966 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -1.9719 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 3.5694 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 -3.7010 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 4.7659 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -3.6455 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 0.2142 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -0.5714 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -1.8998 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 -1.9640 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 15 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 24 1 0 0 0 0 16 23 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 6433090 > 0.8 > 1 24 20 19 22 17 21 18 23 4 10 16 12 11 5 6 9 15 13 14 7 8 2 3 > 37 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.01 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.18 29 0.15 3 -0.8 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.35 7 0.26 8 -0.14 9 -0.14 > 6 > 6 1 1 acceptor 1 3 donor 3 2 4 15 cation 5 2 4 15 16 23 rings 6 8 11 13 17 19 21 rings 6 9 12 14 18 20 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0062294200000001 > 81.2921 > 30.446 > 10165383 225 17970359319811237716 10382601 240 18270131226359096209 107951 10 17833566956644023812 1100329 8 18337674221758952090 11135609 12 16951706876748321995 11578080 2 17968366858428035197 12549972 3 17822285744136546321 12553582 1 18338511915863732627 12633257 1 18131073706292948967 13004483 165 17687455776388953931 13134695 92 18336255752288850045 133893 2 17978750740908697612 13533116 47 18335986454494223435 13544653 18 17969503693184300290 13583140 156 18408600396830395823 14251757 17 15213884609078518042 14787075 74 18335424560828280974 14955137 171 18060143137253482150 16945 1 18187364320409833046 17349148 13 17489006194729788495 17868525 174 18263923237943555089 17980427 23 17560784520945383081 17980427 26 18268420425026185484 1813 80 18270124487449601878 18681886 176 17274830206698543012 18785283 64 18115023134166656872 19078846 21 18269006280082303217 20600515 1 17839746958709798809 20739085 24 18201996599772437098 21421861 104 18197801945611608401 21524375 3 17983858062224276628 2255824 54 18410576209971092219 229495 10 18115013139782631750 23419403 2 17969478464751807404 23558518 356 17477763945522522836 23559900 14 17385446523146332739 25222932 49 17408510102373973583 298252 57 17201371912319874124 312423 11 18201998880664055727 345986 75 17899687964800883994 3759504 43 17688032328952850068 394222 165 18057607761823405648 458136 41 18189620620980336581 474 4 18122349248872749413 5104073 3 18342190985856419043 5895379 119 17201665275834547929 633830 44 18126574658814610429 6442390 28 17758967299679174176 6786 2 17829902279977244268 7097593 13 18341324514073581411 7471813 234 18342170029724693489 81228 2 17335064455750135728 9841814 1 18340499875909732027 9999458 23 18263931101775252028 > 473.1 7.84 3.92 1.96 12.2 2.32 0.95 -3.46 -2.23 -6.01 -1.59 0.29 -0.33 -1.35 > 1029.781 > 256.9 > 2 5 10 $$$$