65886 -OEChem-05042416063D 45 48 0 1 0 0 0 0 0999 V2000 -5.0583 -0.8610 -1.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -0.3944 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 1.9797 -0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 0.7309 -0.1817 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9770 -0.5461 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8072 0.6523 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0070 -0.5440 -0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2231 -1.7299 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -1.8616 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -0.5844 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1149 1.8692 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.1034 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 1.4099 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 -0.8379 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 1.9222 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 0.7517 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -0.7474 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 1.9501 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 -1.7717 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 0.8406 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -1.7075 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -0.4172 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 0.8051 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.4619 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -0.3486 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -1.6093 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -2.6629 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -2.1954 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -2.6600 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 2.8299 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 1.9940 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 1.7708 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 1.7179 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.0253 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -0.0223 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -1.7279 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 2.8638 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -0.8040 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 0.0878 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.6648 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 2.9234 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 -2.7603 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -2.6009 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 1.9081 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 2.8928 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 2 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 M END > 65886 > 0.6 > 1 > 21 1 -0.57 10 0.28 12 0.45 13 0.06 15 -0.29 16 -0.14 18 -0.15 19 -0.29 2 -0.57 20 0.11 21 -0.14 22 0.54 3 -0.9 37 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 0.06 6 0.14 > 0.8 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 4 5 11 12 13 rings 6 10 16 19 20 21 22 rings 6 4 5 6 7 8 9 rings 6 6 7 10 15 16 18 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 4 > 0001015E00000001 > 70.8302 > 40.696 > 10366900 7 18040148535508618603 10498660 4 17822561729707066653 10863032 1 18334017172410888514 10967382 1 18412543223377543674 11471102 20 18411981390484897412 12011746 2 18408599258547979053 12236239 1 18040992908909887370 12553582 1 18342739615281111906 12670546 177 18409448068106996308 12788726 201 18127410043002264409 13221675 6 18410292548871715819 13224815 77 18113901580275672289 13583140 156 17168143451004433363 14713325 29 16161621052469785612 14790565 3 17981335490862083001 15163728 17 16372670858096372559 15196674 1 18412262830817150053 15536298 74 18343579659624364960 15788980 27 18413110550097785948 16752209 62 18341885252192406225 16945 1 18267862955092025617 17349148 13 16845291665934431247 17959699 21 18186241714637626052 1813 80 13830136092087034458 18186145 218 17603305929567659402 18681886 176 18343858919015090330 19862831 5 18410854347795072145 200 152 17988641882670955396 20645477 70 18343301457370477686 20775438 99 16908297126991872959 20871999 31 18411138017621422831 21267235 1 18341059561719910086 21637258 2 15697722494122406766 221357 26 18341325643934628757 221490 88 18338521966039199802 22393880 68 18336817633138409973 231179 274 17530675520157744100 23402539 116 18272650104487051092 23402655 69 18409733937236157588 23493267 7 18113901550406216755 23559900 14 18272367599093183968 2871803 45 18335417976079056764 296302 2 15213020444594451899 3004659 81 18409165489867009236 3286 77 16415189074972657683 335352 9 18267868267956027884 34934 24 18412537739089499968 350125 39 18341052935329255305 4280585 95 17408254568862580686 4340502 62 16660646241528024081 474 4 17458913742266758444 4921388 177 16877955957346098571 5104073 3 18410575076078491496 543358 83 18337110038559007872 633830 44 17822009847926161900 7364860 26 18129654330780589272 9709674 26 18339636866898826555 9981440 41 17399234639319362608 > 436.03 9.39 2.19 1.15 0.1 0.37 0.47 0.1 -3.53 0.25 -0.06 -0.15 -0.25 -0.02 > 956.594 > 233.3 > 2 5 10 $$$$