53383642 -OEChem-04162411543D 37 39 0 0 0 0 0 0 0999 V2000 -5.2854 -1.5661 0.1826 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 2.2454 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 0.1895 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 0.7605 -0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 0.3725 1.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.7919 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 1.4776 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -0.6053 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 1.8089 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -0.0856 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 1.1033 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 0.0257 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -0.9308 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 0.4841 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 -0.2591 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -1.2062 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 0.2089 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 -0.8406 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -0.6363 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 -1.7543 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -1.8156 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.6762 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 1.4353 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 2.2873 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 -0.8002 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -1.3252 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 1.9152 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 2.7636 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -1.3785 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 1.1347 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 -1.8616 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 0.6499 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -0.7977 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -0.8506 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 -2.5221 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 0.0899 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 1.1492 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 53383642 > 0.6 > 1 9 8 12 29 28 7 14 13 20 21 11 25 23 27 17 26 16 18 15 4 10 6 19 3 24 22 2 5 > 29 1 -0.08 10 0.1 11 0.72 12 -0.09 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.11 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.66 5 -0.88 6 0.37 7 0.37 8 0.3 9 0.3 > 4.2 > 7 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 5 1 12 15 18 20 rings 6 10 13 14 16 17 19 rings 6 3 4 6 7 8 9 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E91DA00000001 > 62.2111 > 35.522 > 10062212 137 18335136449578601729 10912923 1 18187646869339526784 11045515 52 17603864498607564421 11046707 91 18271802441241255037 11089746 13 10953460756325642454 11315181 36 17918273177701846177 11370993 144 15769784511095836956 117890 112 8718829786569511942 12107183 9 17467904173942704912 12236239 1 18259985959707481188 12596602 18 17561081423550415410 12616971 3 18335991916790524060 13167823 11 18334573508494572946 13288520 33 18412825802746405447 13675066 3 15195288633321144537 13760787 5 18186522120024840620 13862211 1 18334853918356486434 14251752 14 17895182274056878093 14576447 43 18260826012445295222 15188451 53 17059764637684950943 15209289 33 18412826902041989211 15348495 7 15769769195506541110 15537594 2 18410577266596603963 15788980 27 18260827085643780772 17349148 13 18261115166649470730 17780758 139 17704354364254717835 17834072 33 18259704506284682726 17844677 252 16487257694318059946 17857418 61 18409725175133738406 1813 80 18335712636489400236 18222031 100 18187635925541323356 18927931 339 18411422795591573135 19489759 90 12829487056111221143 200 152 18186517700387389881 20028762 73 18130502045540249439 20281389 69 11312057642744776314 20645477 70 17167861920836882130 21267235 1 18408891732799018150 21315759 148 16702024201149939502 22061861 79 16226043367086337322 22646028 1 18335416872172001030 22950370 63 18413109467739744502 2297311 6 17989496212096560316 23402539 116 18408038498479330181 23522609 53 18194997155568290288 23557571 272 17632026277044492348 23559900 14 16443348723185357269 23596394 208 15791720885040968738 2767999 5 8790889570698012406 314194 84 18260548922503807922 34797466 226 17703518796217660828 351380 3 18410573998142127470 4098825 35 16878490243099418295 465052 167 18337677506749680302 5104073 3 18129945688635083137 542803 24 16343983620042583752 5924683 9 14835826444220451117 59682541 52 14057538164389952419 602551 16 17703783756322263030 7495541 125 17989201577630088360 7970288 3 18339354279568641895 > 394.63 14.09 1.72 1.18 6.47 0.48 0.06 -5.97 0.28 -1.17 -0.02 -0.63 -0.23 -1.43 > 834.5 > 222.1 > 2 5 10 $$$$