60185087 -OEChem-05102410593D 79 84 0 1 0 0 0 0 0999 V2000 -3.2052 -3.4157 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 2.1167 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 -5.6224 -0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 1.6726 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 2.0045 0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.0120 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -3.2668 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 1.2166 -0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 0.1750 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 0.5166 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 1.1144 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 0.4688 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -1.2989 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.0478 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 1.4239 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -1.9848 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -1.4755 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2604 2.4615 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 3.7951 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -2.2295 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 4.9136 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 4.3519 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -3.4481 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 6.1917 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 5.8272 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -2.1551 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 0.9031 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -2.1904 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 0.3453 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -4.6006 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.3321 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -4.5236 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8257 0.8808 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 1.1203 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 1.7940 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1755 2.0287 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -6.8145 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.3464 2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 1.3052 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 2.0746 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 0.6990 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -0.0368 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 1.5408 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 1.5458 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 0.2248 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 0.5268 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 2.1296 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -1.6935 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 1.7125 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 2.5978 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 3.7093 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 4.8549 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 4.8933 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 4.2567 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 3.8425 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 -3.9760 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 6.9965 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 6.5403 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 5.9841 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 6.4476 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 -1.5694 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -2.2958 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -1.2843 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -0.6868 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 0.3915 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -5.4927 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 -3.2726 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -3.8286 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -0.1634 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 1.0026 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 1.4280 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 0.0842 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6301 1.5051 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7468 2.8428 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8854 3.0853 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8635 1.9133 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -7.5881 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -6.6903 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -7.1713 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 68 1 0 0 0 0 2 27 2 0 0 0 0 3 32 1 0 0 0 0 3 37 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 29 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 M END > 60185087 > 1.2 > 1 13 42 22 14 50 38 39 17 43 53 20 48 29 6 44 30 54 52 32 35 47 31 8 16 28 24 5 23 25 51 49 46 55 18 4 34 19 27 3 45 21 2 36 40 41 11 10 7 26 56 9 33 12 15 37 > 34 1 -0.68 12 0.3 13 -0.18 14 0.27 15 0.27 16 -0.33 17 0.48 18 0.27 2 -0.57 23 -0.15 26 0.28 27 0.57 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.27 34 0.27 35 0.28 36 0.28 37 0.28 4 -0.56 5 -0.81 56 0.27 6 -0.66 63 0.15 66 0.15 67 0.15 68 0.4 7 0.03 8 -0.81 9 0.18 > 10.8 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 cation 5 19 21 22 24 25 rings 5 7 13 16 20 23 rings 6 20 23 28 30 31 32 rings 6 4 8 33 34 35 36 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039659FF00000001 > 94.6959 > 76.298 > 10290309 65 18123761004443206984 10462674 296 17836081178632803889 10675989 125 18410857655236914448 11062273 19 18411983542575132278 11297010 23 18411130342678623420 11386260 185 17978207389250582805 11411753 3 18041007203241504529 11445158 3 18056185891730930757 11578080 2 18336272326863388599 12166972 35 18055913182735445667 13540713 4 18187941581579894275 13757389 114 17402904808826325830 13911987 19 17834096925158580831 14068700 675 17628065698980973707 14068700 686 18192999450599257147 14117953 113 18412265009568089382 15198563 99 17547859547076185918 15297060 5 18268717288480996481 15324884 4 17751103399876795043 15400415 2 18195531617293657612 15439362 3 18409729543052370012 15530120 55 17912043315319119853 15979999 66 18051407371241739260 16988056 13 18120924023825383676 17899979 129 18410015454725646245 19053607 189 18339065099362424433 19309040 13 18342175600983241469 19315958 150 18337684088026558859 20775438 99 18197187353430940623 21033648 144 17896865742091557261 21033648 29 17982165922714976880 21365058 113 18052539867970604071 22311459 1 18339080389693034074 23191077 185 17758667138096954576 23522609 53 17846230921610162281 23559900 14 18337953373042609811 24771750 20 18410579521691564534 255183 313 17259373452946018730 376196 1 18189045550850395320 46194498 28 18262790749371783341 5219985 13 18190457358056516172 5265222 85 17979357782596011648 53794403 172 18409163299101463145 563151 97 18196087974614191615 6700243 42 16179936768942166028 6898599 12 17832144196976996252 > 718.04 14.85 10.12 1.41 26.78 6.56 0.16 -22.91 -5.45 -22.46 -4.72 0.75 -0.1 1.76 > 1538.478 > 395.9 > 2 5 10 $$$$