51042915 -OEChem-05052420593D 49 52 0 0 0 0 0 0 0999 V2000 -0.8929 -0.6403 -1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.3335 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.6178 -0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -0.1707 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -0.2954 0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 1.7424 0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -0.7149 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.3872 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -1.0929 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.4558 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -0.7219 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 0.0791 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -0.9534 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 -0.9095 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 1.3180 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 1.0926 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 -1.1072 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -0.3832 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 1.0119 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 -0.6592 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 1.5683 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 0.5797 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 1.8966 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9718 -1.0836 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9881 1.7015 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1631 -0.3831 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 1.0080 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 0.2626 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -1.4607 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 0.0964 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.3736 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 -1.0718 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -2.1145 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 0.5591 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 1.4572 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -2.0319 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -0.5304 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 -1.8899 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 2.1136 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1628 -1.4299 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 2.5340 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 1.5719 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 2.9537 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.8221 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0851 0.7747 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 -2.1682 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 2.7874 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0846 -0.9222 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1002 1.5535 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 2 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 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 21 2 0 0 0 0 15 39 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 45 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 51042915 > 0.8 > 1 21 30 35 13 31 7 34 41 10 8 27 42 38 24 14 20 33 18 26 32 37 12 28 19 23 9 15 43 11 25 39 17 5 2 22 4 29 36 40 6 16 3 > 36 1 -0.57 10 0.37 11 0.57 12 0.1 13 0.36 14 -0.15 15 -0.15 16 0.45 17 0.54 18 0.09 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.66 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 6 -0.63 7 0.3 8 0.3 9 0.37 > 5.2 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 6 12 14 15 20 21 22 rings 6 18 19 24 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 16 17 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 030ADA6300000001 > 92.316 > 35.552 > 10076449 9 17203326745890085831 10411042 1 17979073014572121843 10591671 39 17846784013652912692 11315181 36 18187366549798520547 11719270 70 17989205920037755710 11991303 11 16773508975483594230 12166972 35 18186803595371414220 12236239 1 18187365432505883722 12592606 108 9439394719158835729 12596602 18 18334295392540834874 13533116 47 18115019706487395090 13685833 64 8718828691384259508 13914758 101 17748825193934416349 14123256 10 15985104110888514965 14251764 18 18113338621821987126 14251764 46 17385442120366978443 14347424 109 18260543425710352064 14394314 77 18188210901783624725 14617045 38 7781517018711519504 14849402 71 17896046606176953188 14933364 13 18410293614582683360 15183329 4 18413393129282259096 15419008 47 17203603779100694800 15461852 350 18059574728043434095 15840311 113 18335422387986695620 15849732 13 18343864424683109820 16989713 51 17416678249575855247 18335252 98 17989210356522480263 19489759 90 18408324384851664435 20281389 69 18113898252029686036 20511986 3 18113326510072292995 21130935 74 17894631478866686242 21150785 3 17131832075070203645 21792961 116 17275113808469957646 22224240 67 17313103060105909066 23559900 14 18340762749721077313 23576562 1 17059199509497716961 335352 9 18342449345604147269 34797466 226 17632305596675601132 3633792 109 17822566119353455671 4073 2 17822579403814202330 4093350 32 16081356415715519776 4325135 7 18343019995067749989 5104073 3 15864930870407564452 5758199 1 17748827427997743050 59755656 520 18186795906910546610 67856867 119 18189058744795191373 999808 66 11599717415896784861 > 523.98 23.23 1.72 1.02 14.99 0.28 -0.23 4.89 0.41 -1.13 0.22 0.41 -0.06 -0.75 > 1138.166 > 283.6 > 2 5 10 $$$$