57390812 -OEChem-04262423273D 53 56 0 1 0 0 0 0 0999 V2000 1.8998 0.3193 -0.1067 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 3.8802 1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -2.8945 1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -4.4092 1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 1.1998 -0.6085 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3331 2.2111 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.0832 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 2.9411 0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7883 3.7747 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 1.9918 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 2.8914 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 1.9554 -1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -0.0340 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 2.7531 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -1.0247 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -0.2729 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.8848 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -2.2545 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5619 -1.5026 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -2.4935 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 2.1135 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -3.2885 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 0.0860 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 3.3450 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -1.1662 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -2.2912 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 -1.2511 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -3.5012 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -2.4608 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -3.5859 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 3.6276 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 4.3860 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 4.4675 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 1.3558 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.5727 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 3.5183 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 2.2974 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.2816 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2034 2.5376 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 1.2865 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -0.8225 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 0.4812 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5291 -1.6874 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 -3.4444 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 3.5384 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 3.2591 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 4.2083 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -2.3003 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1872 -0.3874 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -3.5987 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -4.3793 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1613 -2.5271 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 -4.5282 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 22 1 0 0 0 0 3 50 1 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 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 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 57390812 > 1 > 1 7 50 75 67 43 81 64 76 57 10 47 77 73 83 49 46 87 65 24 74 14 60 78 59 85 68 56 89 80 11 82 40 12 18 51 30 53 31 38 23 16 13 70 44 61 25 52 48 69 6 32 58 34 9 84 35 42 19 29 28 15 54 66 36 72 8 86 63 22 2 45 5 71 37 55 21 62 41 33 39 27 4 88 26 20 79 17 3 > 39 1 -0.08 10 0.37 12 0.37 13 0.1 14 0.71 15 -0.15 16 -0.15 17 -0.05 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 0.63 23 0.33 24 0.18 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.5 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.57 8 0.3 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 3 3 4 22 anion 5 1 7 17 21 23 rings 6 13 15 16 18 19 20 rings 6 25 26 27 28 29 30 rings 6 5 8 9 10 11 12 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036BB6DC00000001 > 84.3056 > 55.88 > 10305334 12 17771072584137472121 10462674 369 17900576602531074758 10838868 158 18115882969539778378 11285246 1 17968387800582549090 11315621 136 18411418385166568756 11409948 41 17769633611649489367 117089 54 18343026575137385678 11828532 37 17969788677761741547 12107183 9 17987812791492112857 12202916 173 17685472643970474627 12645989 146 18272652354755548534 13402501 40 18265042716636335025 1361 87 18339923714689636670 14251757 5 18262524671552472946 14279260 333 17835518224859461814 14659021 117 18337389319071187752 14866123 147 18270124488130168529 14910302 57 18334005077873076333 14950920 106 17418095416561978897 15351339 4 18044930173670183419 15361156 5 18411703183698763789 17909252 39 18341900705785248768 19311894 1 17980763735887360698 19315958 150 18341049722604320209 20775530 9 18334575767525966911 21196832 93 18339371786429821102 221490 88 18342735192145811344 22393880 68 18189606160041618396 23379529 103 18409169938888813704 23428019 142 18046907078549587630 23466295 7 18335996297999895089 23559900 14 18335137639315977077 23572383 38 18264761228690436811 25025965 108 16982060797856794014 395649 100 18052264999651224598 404807 14 18341619200881670411 4073 2 18341610366044083560 437795 96 18267017452321028106 4394409 98 16817963007793740212 4403749 210 17261010638244038168 4435113 14 17825682311205262027 4461854 278 17039803226956727394 4573279 150 17900016904310619899 463206 1 18053390898998014056 474144 1 17173479178954952091 484989 97 18342464730139954894 49967989 163 18121521076494998598 508706 21 18260829271956727519 5365585 94 18410857642108724263 54324442 115 18338804415942831966 613672 6 18190730028692355833 6376802 90 18192130617665933244 6431902 208 18128810859681096990 > 588.68 13.77 6.44 1.54 7.42 0.57 0.13 13.08 3.55 0 -1.39 -0.74 -0.14 5.31 > 1264.513 > 325.5 > 2 5 10 $$$$