52108315 -OEChem-05062423263D 49 52 0 0 0 0 0 0 0999 V2000 4.1899 -1.3304 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.3456 -0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 0.1452 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 1.1420 0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -1.1225 -0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -2.3901 -0.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 1.5163 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -0.9301 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 1.3763 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -0.9813 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 0.4426 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 0.0481 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 -0.3974 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 1.3908 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 1.0566 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -1.1740 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -0.1162 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -0.2894 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9454 1.4990 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 0.6589 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 2.1371 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7676 -0.1941 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 2.0675 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 0.9007 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -2.1446 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -3.6567 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 2.4301 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 1.6320 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -1.7731 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -1.0612 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 2.2651 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 1.3652 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -1.9427 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.9540 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 2.0500 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 -0.9061 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4102 2.2346 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 0.7435 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9756 3.0618 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 -1.0923 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 -2.3357 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 2.9267 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5952 0.8443 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 -2.7665 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -1.5501 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -2.8277 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -4.4572 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -3.7281 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 -3.8355 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 52108315 > 0.8 > 1 36 23 31 41 43 34 12 35 20 16 9 40 5 37 11 3 38 32 39 42 4 29 18 26 13 22 21 2 8 25 15 24 30 14 6 17 7 28 27 10 33 19 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.31 16 0.41 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.37 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.15 43 0.15 5 -0.62 6 -0.87 7 0.37 8 0.37 9 0.37 > 5.2 > 8 1 1 acceptor 1 2 cation 1 6 donor 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 15 17 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031B1C1B00000001 > 121.6884 > 40.629 > 10 15 18409739443753639385 10050765 1 18055633065168996977 10299344 5 18334296461824173848 10319926 262 18131059468054551947 10411042 1 17839459231384675775 10554248 39 18336818685220658431 10595046 47 18335983176858845014 10906281 52 18338251400221379070 10912923 1 18334289885992042290 11315181 36 18408888464650724245 11524674 6 17060339630536539079 11545043 162 17560801082007129595 11796584 16 18272093820386326102 12107183 9 17757545257983582176 12236239 1 18335140890495573552 12616971 3 18114176415470501898 12788726 201 18342463586455380064 13533116 47 17749389218420524058 13782708 43 15358246088565948578 13785724 45 17831577570837492274 14251764 18 18409168814119091549 14341114 328 18408882919346921706 14844126 61 18269274724577228171 14856354 85 18343024423621955863 15183329 4 18411981360341278013 15250474 111 18336533997661975546 15419008 47 16128655228098742272 1577012 14 18410013213163472613 17844677 252 18200316657289476544 17857418 61 18335696156905385714 19489759 90 17632859720328687289 20281389 69 18408887321562111237 20511986 3 18335691745900295112 20554085 129 17488449786059259147 21033648 29 16558741317542923546 21065198 48 18408319995015526558 21236236 1 18341051912604760543 21267235 1 18270124634137554535 21315763 178 18261109686482152142 21623969 137 16298107570978388984 21703447 108 17697584851477267897 21792961 116 15410629060761051956 21792964 463 17532677675578703356 220451 1 18333450950040514742 23081809 10 18409163316049152399 23516275 137 18192735374651582298 23522609 53 18189077376500887428 23559900 14 18059571442520345265 23569914 152 14327253645235992285 24771293 8 18263359365115763420 25147074 1 18335696156763292207 3004659 81 18410017598630744844 335352 9 18343301488200354085 34797466 226 17060344058511053456 3545911 37 18131074822641788389 3680242 22 18262520286601704818 397830 11 15069770658180473084 4073 2 18041568065149580800 4340502 62 16515686650360882448 5104073 3 18411133675240532795 559249 180 18412824698982196775 5758199 1 18114465652239281756 59755656 215 18060146405322668180 59755656 520 17313106380184161867 6328613 192 18410859884045385612 67856867 119 18338800142508044060 7226269 152 17775006761147799113 > 504.29 18.54 2.59 1.11 5.76 1.87 -0.31 -3.37 -1.93 -2.69 0.1 1.27 0.36 -3.69 > 1098.903 > 273.2 > 2 5 10 $$$$