15333291 -OEChem-10101916033D 49 50 0 0 0 0 0 0 0999 V2000 3.2538 -1.1759 -0.3140 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -3.5112 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 3.1246 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -0.7541 0.0505 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8001 -2.5287 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.6492 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -2.0248 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 0.3278 0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 0.4027 -0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -1.2784 -0.0921 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6185 0.5622 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9388 -0.0256 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 1.4030 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -0.6825 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 1.7211 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.7684 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 0.8838 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 0.5103 -2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 0.3904 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 1.6352 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -3.2749 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 1.3803 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.3487 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 0.9126 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -0.4584 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.7625 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -4.3929 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 3.8613 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8466 -0.3041 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -0.9609 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 1.8055 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 2.2690 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -1.5394 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 2.6981 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4423 1.1493 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7717 1.8138 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 0.3856 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 0.1221 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -0.3464 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 1.0715 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 2.5446 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.0153 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 1.5463 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -4.2575 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -5.3538 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -4.3956 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 3.8580 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 3.7070 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 4.8360 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 21 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > 15333291 > 1 > 1 27 16 21 9 10 20 13 19 14 25 5 11 28 6 22 2 24 12 15 26 7 18 17 23 3 8 4 > 31 1 -0.08 10 0.96 11 0.1 12 0.37 13 0.37 14 -0.15 15 -0.15 16 0.12 19 0.18 2 -0.57 20 -0.15 21 0.57 22 -0.09 23 0.17 24 -0.15 25 0.12 26 0.6 27 0.06 28 0.06 3 -0.57 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.37 43 0.15 5 -0.52 6 -0.84 7 -0.55 8 -0.18 9 -0.13 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 5 1 22 23 24 25 rings 6 11 14 15 16 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00E9F7AB00000001 > 82.229 > 45.751 > 1100329 8 18411421726118466074 11405975 8 18340491165921797120 11578080 2 17201629180791982634 12403259 415 18040151829680540949 12555020 224 18411414003687893207 12616971 3 17988927777660169869 12969540 114 18189317083531970029 13533116 47 18343021103670836128 14790565 3 18341342115356158017 14866123 147 18340210808043739731 15183329 4 18408880707222116156 15775530 1 17485351611162724673 17492 89 18194122043761083474 19958102 18 18262790882568855119 20286276 3 18193283124846818338 20775438 99 17551753291565178885 21033648 144 18339919441023805213 21033648 29 17676196996807568837 21065198 57 18338800125823429720 21133410 171 17260411293629878010 21267235 1 18338527352350299040 21781051 124 18042996274899005155 21859007 373 17896578640407196996 23559900 14 18342452681928638128 249057 3 18410013243491754070 3178227 256 18336842900499428683 335352 9 18411140238209107966 3383291 50 18411702066907793467 340366 18 18260270775905127772 4015057 19 18200586012259024097 4073 2 18191026905759452352 5104073 3 18338800146950152896 59755656 520 18411423912678825843 633830 44 16806165591905019512 9709674 26 18266745864601223114 > 531.69 15.74 4.19 1.12 2.7 2.73 0.42 -2.31 1.17 2.56 -0.16 -2.67 -0.36 0.45 > 1102.613 > 306.4 > 2 5 10 $$$$