59299607 -OEChem-04262415283D 42 44 0 0 0 0 0 0 0999 V2000 3.4408 -1.4842 -1.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7499 -0.0739 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 2.5786 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 -2.7978 0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -1.1466 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 1.1927 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -0.4589 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -1.4270 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 0.8775 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.7766 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 1.8747 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 0.1637 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.2398 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 1.5668 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 0.5088 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -3.5085 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -3.4959 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -0.3396 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 1.6956 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 -0.0014 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 2.0338 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 1.1854 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -1.4600 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 3.0532 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.8222 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 2.9196 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.9057 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -3.7558 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -4.4417 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -3.3616 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -3.1210 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -4.5729 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 2.3736 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -0.6622 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 2.9566 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 1.4484 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 -1.5237 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -1.9557 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -1.9653 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 3.8516 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 2.2502 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 3.4598 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 59299607 > 0.8 > 1 5 3 2 4 > 28 1 -0.19 10 -0.15 11 -0.15 12 0.62 13 0.08 14 0.08 16 0.37 17 0.37 18 0.19 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.15 26 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 -0.62 6 -0.62 8 0.41 9 0.31 > 4 > 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 12 cation 6 15 18 19 20 21 22 rings 6 5 6 7 8 9 12 rings 6 7 9 10 11 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0388D71700000001 > 114.0168 > 35.698 > 10319926 262 18268132315063292776 10411042 1 17617378823637050986 10498660 4 18337389340229960873 11578080 2 16953091999411420495 12236239 1 17530961406282327400 12390115 104 18270695198345909449 12403259 415 18412265025461438536 12500047 106 18412824711835391508 12730499 353 18192153690292901209 12788726 201 18120359102234209498 12916748 109 18409169938915077168 12969540 114 18336529569518298325 13140716 1 17831861617749623987 13544592 145 18342750589703320486 138480 1 17619068330906535158 14787075 74 18272648004190111929 14790565 3 18411987944368328961 15042514 8 18120659290836946843 15131766 46 15721376498129139572 15196674 1 18411138004694368352 16087824 20 18267582593720717743 17980427 23 17458072560026652221 19591789 44 18411982433877406011 200 152 16917072157267288712 20197701 30 18410289190217891807 20510252 161 18343586243730316713 20645477 56 18341334499866932224 20645477 70 17346331384124197788 21033648 29 18341320163040011816 21267235 1 18339370746034436816 21279426 13 18340772516581774598 21859007 373 17898271824538133508 22182313 1 18339663177515359383 22393880 68 18337672984386143775 23227448 37 18270398433596419684 23366157 5 17752771221155573923 23402539 116 18341889757512944455 23558518 356 17899135198700126576 23559900 14 18201158746532599630 283562 15 18410572903705909763 335352 9 18339642231840337918 3380486 145 17840881985384995147 350125 39 18410578422444102825 3545911 37 18272091643186209392 3759504 43 18259987080272173058 4214541 1 18412546500575279728 474229 33 18411419548675463843 5104073 3 18337674117967503072 59755656 215 18335701612136207519 6138700 20 18051419466181654006 633830 44 18199743661360168373 69090 78 18342458174954465022 7364860 26 17908142083905283567 9709674 26 18271813466649339286 9981440 41 18187086126930757003 > 459.95 10.89 3.66 0.9 5.67 1.9 0.05 -6.16 0.73 -3.22 0.18 0.06 0.31 1.32 > 1006.24 > 253.3 > 2 5 10 $$$$