57392630 -OEChem-04262403093D 53 56 0 1 0 0 0 0 0999 V2000 1.6428 0.6753 -0.0414 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 -3.9232 -1.2114 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 4.1433 1.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -2.9022 1.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -4.6192 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 0.9266 -0.6743 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8119 2.2934 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 1.7466 0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 2.8674 0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4163 3.6241 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 1.7908 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 2.6672 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 1.6050 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -0.3684 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 2.9926 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -1.2494 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0392 -0.7779 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 2.2719 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 -2.5401 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -2.0687 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -2.9498 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 2.6713 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 -3.4586 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 0.6570 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 3.9809 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -0.5295 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -1.7499 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -0.4557 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -2.8963 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 -1.6021 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -2.8223 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 3.5864 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 4.3308 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 4.2149 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 1.2187 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 2.2673 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 3.2310 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 2.1770 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 0.8944 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 2.0723 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 1.3609 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 -0.9140 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 -0.1133 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 -2.3866 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -3.9508 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 4.1503 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 4.0331 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 4.7932 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -1.8816 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 0.4844 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -3.5295 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -3.8483 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -1.5452 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 23 1 0 0 0 0 4 51 1 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 57392630 > 1 > 1 53 66 46 25 68 85 55 63 52 62 3 44 24 67 72 74 38 65 54 15 27 56 2 82 75 7 84 31 18 16 45 42 22 71 21 30 35 50 70 20 13 43 36 47 59 73 61 78 37 11 80 33 32 77 8 69 64 48 41 49 83 60 19 17 26 58 5 12 29 39 79 4 34 10 14 51 9 40 76 57 23 81 6 28 > 39 1 -0.08 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 -0.05 19 0.09 2 -0.19 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.19 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 23 anion 5 1 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036BBDF600000001 > 84.3731 > 55.88 > 10305334 12 17914624848092935969 10462674 369 17827672406003961766 10838868 158 17841453448560164134 11285246 1 17895201033777675522 11315621 136 18410572890710673124 11374522 301 17902816358940061994 11374522 58 17975441280151581915 11409948 41 17697295663595019207 117089 54 18341899601457011998 12107183 9 18059025990775430185 12202916 173 17469017313222467787 12645989 146 18272370896916496006 13402501 40 18120363513608188201 1361 87 18411134710406804796 14251757 5 18262805055660140570 14279260 333 17979349760431202422 14659021 117 18337106770247313992 14866123 147 18341900633024428129 14910302 57 18261663840068797277 15351339 4 18044649798279012082 15927050 60 18122051011202892965 17492 89 18343577447563506036 17627616 140 17828199892021965299 17852330 28 13533777825372899798 17909252 39 18340493369477513816 19301676 85 17982165617966854199 19311894 1 18196653986451682755 19315958 150 18268429208772661553 19611394 137 18341322315941629874 20775530 9 18334574667977435337 21133410 32 16953133978664715474 21196832 93 18411146818853613542 221490 88 18342172272151802520 22393880 68 18261380105717606012 23379529 103 18409169947478819793 23428019 142 18118964689751476006 23466295 7 18335713736465056289 23559900 14 18341038645145152720 23572383 38 18192139619647360035 25025965 108 17126176007412709118 395649 100 18195534684760072662 404807 14 18413111684634459491 4073 2 18413103944834477368 437795 96 18194678404844451650 4394409 98 17106471598894467188 4461854 278 16823348991282962690 463206 1 18196942071889639368 474144 1 17245814962308936339 484989 97 18341901810214589140 49967989 163 18193577583900821998 508706 21 18260546714695724463 5365585 94 18411139125554024165 54324442 115 18410297986343504282 613672 6 18046049726099788281 6376802 90 18192128452802046964 6431902 208 18200868475140970924 > 601.99 14.29 6.71 1.56 10.09 0.46 0.12 14.54 4.48 -0.19 -1.84 -1.03 -0.07 5.31 > 1295.472 > 334.5 > 2 5 10 $$$$