15925319 -OEChem-04182410363D 54 57 0 1 0 0 0 0 0999 V2000 1.9050 2.7935 -1.2415 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -1.5152 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 0.4858 -0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 0.0049 0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 -3.5112 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 -0.2172 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4306 -0.7865 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1565 0.6755 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7335 -0.0895 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -1.4418 0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2431 -0.2739 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 0.5636 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -2.0640 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.4546 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 0.7426 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 -0.1013 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 1.8329 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -1.6759 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 2.0295 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 1.6978 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.3854 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 0.2446 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 2.7598 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 -4.1367 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -4.0683 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 0.9767 1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 2.2342 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 -0.5045 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1108 -1.0676 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -1.4120 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0278 1.0312 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6601 1.3750 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -1.0794 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 0.5481 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 1.4989 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -1.9186 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -1.8135 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 -1.6534 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -1.0380 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -2.2808 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -2.3082 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -0.7903 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 2.1555 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 3.3574 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -0.7290 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 3.7486 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -3.8030 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -3.9740 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -5.2271 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 -3.6253 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -3.8998 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -5.1468 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 0.5551 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 2.8047 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 15925319 > 0.8 > 17 1 10 22 14 4 19 12 20 23 11 18 2 21 8 15 9 3 6 16 13 7 5 > 39 1 -0.2 10 0.37 11 0.54 12 0.1 13 0.27 14 0.09 15 0.1 16 -0.15 17 0.1 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 0.27 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.73 30 0.1 31 0.1 32 0.1 35 0.37 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 53 0.15 54 0.15 6 -0.19 7 -0.2 8 -0.2 9 0.4 > 8 > 7 1 2 acceptor 1 3 donor 1 4 cation 1 5 cation 6 1 4 12 15 17 19 rings 6 12 14 16 17 20 21 rings 6 15 19 22 23 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00F3004700000011 > 112.372 > 35.551 > 10169797 241 18188213100136883451 10906281 52 18041850639073572265 11421498 54 18201999923718909592 114674 6 18260830354156818930 11607047 141 17702686345191918147 12107183 9 17768820771370040641 12596602 18 18272096002762339555 12778500 126 17346323661024004032 12788726 201 16467544194357698430 13140716 1 17971466557668310836 13533116 47 18272656718958395411 13540713 4 18117265978630684605 13782708 43 15936690467341452849 13955234 65 18342736299941301946 14251740 57 18334304145542083807 14347424 109 18271248206129912041 14739800 52 17489866042360356417 14790565 3 18122058964485604788 14863182 85 18334017211471692086 15081414 286 18407478856014990141 15297060 5 18200029689571600360 15324884 4 17336712680258577958 15475509 84 17773600403865728497 16994733 274 15481808243153974808 1813 80 16950286196119122733 1979834 28 18408605885107789228 20028762 73 18054213595551881358 21049683 271 18337965468018473870 21197605 99 17971760119078774827 21267235 1 17967525779852367552 21623969 137 17894910763341035929 21781051 124 18113627802677103466 21781055 127 18271816761312008840 22182313 1 18116416077516763709 2260408 40 18410864239585082009 23559900 14 18123171425634242516 239999 70 18040437693606880274 25222932 49 17313657261105596619 3004659 81 11891327677981107297 3117164 225 18052264990670678681 3178227 256 18333726953598675536 3421961 26 18339081480050751239 394071 54 18408322185976011145 4093350 32 17203616973535392638 4144715 1 18261404304607856857 4340502 62 18409449223685320297 465052 167 17385996299960790744 5104073 3 18189047617247174945 5385378 56 18343581850395198810 59755656 215 18411980256877386172 70251023 43 18193002521305539290 > 538.68 14.44 4.24 1.61 31.71 4.48 0.43 -0.68 8.75 -7.74 -1.88 0.1 -0.21 1.8 > 1135.621 > 305.5 > 2 5 10 $$$$