76382333 -OEChem-05132401143D 44 47 0 1 0 0 0 0 0999 V2000 2.9628 -1.2950 -1.6894 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 2.0825 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 2.4746 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8900 0.4103 0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -0.0148 0.9326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 1.6831 -0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5268 0.1449 0.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6075 -1.2928 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 -1.4081 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7655 -0.2001 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 0.3424 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 0.8896 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 0.3704 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 1.2169 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 0.7303 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -0.6138 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -0.9706 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -1.4574 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 0.3201 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -0.9733 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 1.5422 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 0.5152 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -2.0614 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -0.5732 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -1.8621 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 0.8065 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 -2.0056 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 -1.5220 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9893 -1.3883 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4779 -2.3490 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9596 0.5133 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 -0.4825 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 1.4115 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -0.2855 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 1.3858 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -0.9685 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 2.2667 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -1.6608 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -2.5010 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 2.6494 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 1.5148 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -3.0791 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 -0.4141 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 -2.7127 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 76382333 > 0.8 > 3 49 30 55 40 33 15 18 8 29 52 58 31 56 51 20 36 59 22 6 41 14 43 35 24 48 10 9 27 45 12 54 7 11 23 17 50 28 38 25 53 1 5 57 46 2 47 21 19 32 39 13 37 44 34 42 26 4 16 > 33 1 -0.2 10 0.27 11 0.3 12 0.54 13 0.09 14 -0.15 15 0.12 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.1 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.55 7 0.27 > 5.4 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 13 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 7 1 6 15 16 19 20 21 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 048D807D00000003 > 76.3397 > 50.761 > 10 15 16773790420047444730 10638233 991 9223229646295096323 106641 1 18342167874521406162 11505856 67 15442745012991379036 11719270 70 18202283593840619975 11724838 91 18201433697074290014 11796584 16 16081095904062418664 12166972 35 17894633655982530005 12236239 1 18201722860369371775 12403259 118 18341334383597379752 12403260 363 18409172086552206085 12516196 113 17346883347567210281 12596602 18 16128664011718357235 12670543 26 11963392929302113163 12730499 353 12967134912782550108 12916748 109 14908186334682619539 13533116 47 18186521003628684384 13782708 43 17749388148573162591 13862211 1 18410012135253061031 13914758 101 17822286847942874705 14211702 104 18263089954090179627 14251752 14 14201396075936118995 14251764 18 18411981377737152072 14461889 52 17132112459299911791 14933364 13 8935001477993529123 15183329 4 18410580591465462175 15188451 53 17894906292068967266 15210252 30 11095867273531563658 15419008 42 17983292626154510101 15475509 35 16878213191970509112 17857418 61 18411139138808334227 18222031 100 15357701872937858564 19377110 9 17346593071585273191 20028762 73 18342740689029178678 20511986 3 18059850637370276095 20567600 234 17632289086414886770 21130935 74 17775008942949370359 21150785 3 9439398047605093395 21267235 1 18338517440140903198 21304304 249 18334575716224314394 21344244 78 18411688877991603472 21521721 280 12031790283902266205 22061861 79 17385442128999214895 22079108 93 16702297953448079246 22149856 69 17274279296287649171 23016692 55 13334735726186749754 23081809 10 18410303518830457145 23559900 14 15864648252700333269 25147074 1 18199179758335197910 29717793 49 14996286911640303022 3004659 81 18411710888891191604 34797466 226 14476964505745973537 4072396 5 18343866619142281510 4073 2 17897170323722918123 4325135 7 17917997182966235895 4340502 62 17060338513417871158 465052 167 18260553303591930626 474113 269 17896301550533930115 5104073 3 18340501031609291617 59682541 35 17988917903266359306 59755656 215 15936683796703165827 8988823 20 18040716982951580932 960060 61 10953746612226802938 > 491.66 19.4 2.01 1.29 28.22 0.24 -0.18 -4.66 -5.28 -1.93 0.37 -1.34 -0.24 -1.41 > 1058.151 > 270.1 > 2 5 10 $$$$