21002925 -OEChem-05092411353D 41 43 0 0 0 0 0 0 0999 V2000 -6.7388 -1.3977 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -3.1525 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 0.1492 -0.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 0.8850 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 2.6870 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 2.3112 0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 0.3217 -1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -0.3768 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 1.2999 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 0.5789 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -0.7450 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.3529 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 0.4403 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 -0.5225 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 0.9840 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.9490 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 0.1017 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 3.0905 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -1.8075 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -1.2812 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -3.9702 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 0.7221 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -0.6436 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -1.3615 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.5053 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 2.3125 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 1.3296 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 0.1135 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 1.5116 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 -0.5399 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -1.8008 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 -0.7401 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 0.5078 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.3810 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 0.4894 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 4.1587 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4120 -1.2288 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -1.8852 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -3.7739 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -3.8758 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -5.0108 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 21002925 > 0.8 > 1 8 3 10 9 6 11 2 5 7 4 > 25 1 -0.68 10 0.37 11 0.27 12 0.41 14 0.28 15 0.31 16 -0.15 17 -0.15 18 0.47 19 0.08 2 -0.36 20 -0.15 21 0.28 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 4 -0.84 5 -0.62 6 -0.62 7 0.27 8 0.27 9 0.37 > 5.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 3 4 5 12 cation 3 5 6 18 cation 6 13 15 16 17 19 20 rings 6 3 4 7 8 9 10 rings 6 5 6 12 13 15 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407AAD00000001 > 77.7141 > 45.847 > 10411042 1 18194966236567984394 114674 6 18259985967839201331 12107183 9 18055083051930975681 12236239 1 17561086950920169033 12363563 72 18194121807247627830 12403259 327 14045732695458299950 12553582 1 18270389500075123558 12596602 18 16988279893136090323 12617007 42 17023189357279431965 12623949 98 18339092561704919055 12730499 353 18263933309198336601 13009979 54 17630895897850744138 13140716 1 18125993004621058032 13402501 40 18186805811205130995 13533116 47 18342461469616179635 13785724 45 17985001292777800671 13911987 19 18118145738968943260 13955234 65 18342454906231223713 14863182 85 18411422808924919966 14866123 147 17475513872296025681 15250474 111 18059001926058021703 15375462 189 17989198265814631437 15475509 84 17917154875440014737 15635459 17 18333452040666984370 15848702 151 18408041810590068881 16945 1 18411980222686569376 17492 89 18340769243674529827 17859628 70 18411421713022612806 19427546 62 17905889528056431256 200 152 18343862229854750305 20645477 70 18334573572533999673 21033650 10 16299514846750711781 21197605 99 18049166863024643555 21267235 1 18413394220119471406 21285901 2 17749384884366174645 221490 88 18337104545606884430 22224240 67 18128527348995707840 2255824 54 18340487876146036476 23557571 272 17458339741410015885 23559900 14 18336826506393338833 239999 70 17822289136469334313 2748010 2 18193001637233054200 3323516 105 18260543424803029489 33824 294 18410009974705091768 3421961 26 18411698768387986891 345986 75 17917712353540946187 46194498 28 17749111118539165005 5104073 3 18198615545482011168 5309563 4 18195810665360625583 59682541 52 18195497404200597349 6025842 7 18338518667504543837 621550 34 18263073469710135965 7399639 24 18190727812036414661 7970288 3 18123189004657018047 8272917 22 18341055215234112053 9709674 26 18334296444248977731 > 400.51 10.57 3.46 0.92 17.16 1.5 -0.13 6.83 1.06 -5.43 -0.04 0.78 -0.12 0.66 > 852.696 > 221.3 > 2 5 10 $$$$