69706602 -OEChem-04262408413D 45 47 0 0 0 0 0 0 0999 V2000 7.3805 -1.3909 0.1796 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -2.0461 -1.4181 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -0.0540 -1.4710 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 1.6348 1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3794 -2.7284 0.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 1.8122 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 0.9767 -0.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -1.6124 -1.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 -0.7022 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.5599 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -2.1478 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -2.7885 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 -1.5396 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 0.6726 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 0.6308 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 1.8363 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 1.8908 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 3.0296 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 2.9641 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.4940 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 0.5024 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -0.6085 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 0.0147 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -0.4527 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 0.5228 1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -0.4323 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 0.0557 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 -0.9742 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6066 -0.0555 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6398 -0.3573 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6999 -2.7534 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3427 -2.1558 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -3.6330 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -2.9837 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -1.4564 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 -3.6685 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 1.2688 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 2.9085 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 3.9897 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 3.8663 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 0.9311 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -0.0030 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 0.8842 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -0.7916 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 0.0712 3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 14 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 22 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 69706602 > 0.8 > 1 86 77 84 52 68 10 9 96 99 93 71 50 37 26 103 76 60 104 106 88 18 57 62 27 53 51 44 32 87 35 48 105 34 98 81 73 33 58 31 15 63 70 5 97 29 23 82 38 79 40 92 16 83 59 61 11 13 45 64 102 69 39 42 67 46 89 47 36 49 101 55 20 21 85 25 8 2 43 56 74 41 4 66 65 91 17 100 30 90 54 6 14 95 22 7 3 24 12 19 72 78 80 75 28 94 > 37 1 -0.34 10 -0.17 11 0.27 12 0.41 13 -0.29 14 0.34 15 0.07 16 -0.14 17 0.2 18 -0.15 19 0.16 2 -0.34 20 0.57 21 0.12 22 0.48 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 35 0.15 36 0.36 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.9 6 -0.62 7 -0.55 8 -0.56 9 0.14 > 6.8 > 9 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 6 21 23 24 25 26 27 rings 6 5 9 10 11 12 13 rings 6 6 14 15 16 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0427A36A00000001 > 63.3238 > 45.671 > 10319926 262 18272365347775810441 10692045 39 14692585320343356164 11315621 246 18187365393919704652 11545043 162 18202559557983776232 12236239 1 17967536732002836444 12422481 6 17774443897072670175 12616971 3 14261344769654894120 12633257 1 16987437706100106345 12760667 363 18336545010590306651 13009979 54 18334866043165675429 131258 43 18189911978793301716 13402501 40 18130790032119423046 1361 4 18263925441657572434 13673619 4 18273216417352678264 13782708 43 18060415832821466511 14123256 34 18335424607767180675 14251764 30 18341614845003694754 14556957 393 15792019926228374526 14931854 50 17530955917488528171 15042514 8 18410573998770056909 15131766 46 16054320700441748689 15183329 4 17676203576264488346 15238133 3 11383828290750472490 15250474 111 17822561712326588282 15352257 5 18342178826176742910 15510800 12 18339084890893457759 15799311 1 18188780418546246170 16126227 98 8862951597991431567 18608769 82 18413388756852966806 18927931 339 18412542124615028471 21033648 29 17631714007278915856 21267235 1 18335142025042004027 21304304 249 18340206405744056767 21315759 148 18201431468139309520 21623969 137 17489590035261868718 21682296 61 18131356301897928127 21859007 373 11670969007533798720 2303208 19 17989205928405526576 23522609 53 17897752902183999172 23559900 14 18341326717450255320 23569914 152 12544296752364144842 2838139 119 9295288309436664722 3004659 81 17821723983339939389 3383291 50 18337666516219040099 397830 11 18200861964066106544 437815 12 18341333383122733435 474113 269 18200586038793966239 5104073 3 18342174501071148289 5265222 85 18201162135420065412 56633871 153 18129942416076199271 5718773 13 18197210563660781967 57724786 102 15266773446784830064 6009941 240 17988081071822881361 86090 222 17560260062748027566 8863177 126 18201434822244912818 999808 66 18412269436413768571 > 528.61 18.89 3.02 1.42 17.25 0.56 0.42 -14.7 -1.46 -5.53 0.03 1.8 -0.34 1.08 > 1141.365 > 289.7 > 2 5 10 $$$$