56840779 -OEChem-04262404153D 46 48 0 0 0 0 0 0 0999 V2000 5.1660 -0.0323 1.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -0.5675 -0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 0.7468 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -1.7514 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.3382 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.2164 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -0.0723 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 0.8311 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 0.4706 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -0.4176 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -1.4463 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 0.6310 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.5616 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.2351 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 1.8574 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 0.1613 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 0.1222 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 -0.1081 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 0.0922 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 2.3699 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 1.5010 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -3.7183 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 0.2673 3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 -0.8182 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 1.9633 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 2.0145 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -0.4207 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 -0.3967 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 1.7482 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -1.9233 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 0.8548 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 0.7121 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 2.5788 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 -0.5372 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -0.0960 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 3.4420 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3082 1.8923 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -4.0006 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 -4.2074 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -4.0960 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 0.0572 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -0.3839 3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.3297 3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -1.6139 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0709 0.0993 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0139 -1.1769 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 56840779 > 0.8 > 2 24 33 53 43 47 42 58 8 22 14 19 59 12 3 28 38 13 31 32 17 30 40 21 26 37 18 6 41 45 7 39 57 15 50 35 44 34 23 25 27 46 20 55 10 29 56 16 54 1 11 52 49 48 4 51 5 36 9 > 32 1 -0.36 10 0.31 11 -0.15 12 -0.15 13 -0.15 14 0.17 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.28 24 0.28 29 0.4 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 0.14 6 0.37 7 0.1 8 -0.14 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 4 7 9 10 11 14 rings 6 8 12 13 16 18 19 rings 6 9 10 15 17 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0363524B00000002 > 97.8797 > 40.632 > 10299344 5 17748830696251343262 10319926 262 18341889722957994755 10411042 1 18049728714236362099 11045977 3 17989203759204377680 11315181 36 17561370581928056441 11405975 8 18337389447846548169 11524674 6 17846780702491909519 11545043 162 18131073757447714018 11796584 16 18412832374173358806 12236239 1 17749112200834220629 12616971 3 17240473711020016242 12633257 1 18260547831439761557 12788726 201 17968096357203690648 13533116 47 17916304939807995078 13878862 14 16199850809943299000 13914758 101 15840998762957274345 14840074 17 16805040718084059895 14848160 23 17561646563509505876 15042514 8 18192438683312090003 15183329 4 17894628154028592599 15250474 111 18114170990631914979 15348495 7 18059005193936620968 15419008 47 17775283824898314960 15537594 2 17313101947529829586 16990350 14 17259067290598108025 17492 89 18048323541826525943 17844677 252 18339369663750651157 19489759 90 18201721743551482037 20554085 129 18199732675783222201 20645477 70 14779257593305752992 21033648 29 17775275084406953112 21065201 7 18341612646127956866 21267235 1 18261965132625393777 21315763 178 17603577539510964944 21315764 119 18339370660557396206 21781055 127 18056508104874031957 21792961 116 17203340958258622276 220451 1 17385724698918117136 23516275 137 17824563884726371426 23522609 53 17386870338595581372 23559900 14 18272937119792400796 3004659 81 18260270758983968116 3383291 50 18341891944379856811 351380 3 17603301553380963656 3545911 37 18342179942746472373 397830 11 17702373130084851274 4015057 19 16558456578686480273 4073 2 18261681475536596290 4214541 1 18409733975906927949 44062 13 18340209695272020399 497634 4 16009035046646261651 5104073 3 18336830921983813849 5364581 5 17984121932204063809 5385378 56 18197229057610019147 559249 180 18408044009355121559 573450 72 18261105309604548529 59755656 215 18342462487159711446 7226269 152 18273498949155328313 > 472.21 18.78 2.33 1.61 8.93 2 -1.25 -0.76 0.76 -5.25 0.02 4.68 -0.12 0.74 > 1018.14 > 260.4 > 2 5 10 $$$$