57401877 -OEChem-04252409473D 56 60 0 0 0 0 0 0 0999 V2000 7.0712 -0.0237 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -1.0694 0.6776 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 0.8659 0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 0.5011 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 2.4059 -0.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -1.9269 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -3.0963 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -2.4180 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -4.1120 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -3.4354 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -4.5980 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 0.2535 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.2185 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 2.1784 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 1.0351 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 -0.8362 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 1.3209 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.6791 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 0.3497 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 0.6062 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 1.2862 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -0.7268 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 1.3148 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 0.4281 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 1.1081 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 3.0187 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7417 1.1473 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 2.5253 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -1.4036 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.7264 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -3.6106 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -2.8897 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -1.5803 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -4.9687 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -3.6743 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -2.9435 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -3.8181 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -5.1798 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -5.2722 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -1.5578 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 -1.3412 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -1.4486 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 0.9043 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 2.3578 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 -0.6835 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 -1.7261 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -0.2173 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 1.8367 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 1.8277 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 0.4129 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 1.6182 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 0.1067 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 1.2993 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 4.0480 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 0.7938 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 3.1490 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 27 2 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 21 51 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 57401877 > 0.8 > 1 7 28 40 13 11 2 30 22 29 19 33 4 37 34 25 21 38 15 24 35 18 39 14 23 27 12 26 8 36 31 16 3 17 9 5 10 6 32 20 > 32 1 -0.56 12 -0.07 13 0.17 14 0.14 15 0.05 16 0.37 17 0.37 18 0.1 19 -0.18 2 -0.85 20 -0.15 21 -0.15 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.11 27 -0.15 28 -0.15 3 0.33 4 -0.84 40 0.4 45 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.37 > 6.4 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 4 cation 3 3 5 14 cation 5 3 5 12 13 14 rings 6 1 4 16 17 22 23 rings 6 15 18 20 21 24 25 rings 6 3 14 19 26 27 28 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BE21500000001 > 80.5968 > 50.864 > 10119406 146 18340491071649450774 10254770 206 17832133932585868938 10411042 1 17833269006046528555 107951 10 18333735697471731346 10906281 52 17703246052128877464 10940486 97 18261681483863014812 11007060 377 18341891909270532393 11045977 3 18273495685196292032 11524674 6 17988921150303729246 11578080 2 17487891435282420440 11796584 16 18412826885521392650 11991303 11 18334575745951014839 12236239 1 17240769466795225508 12293681 160 17917426459112038017 12549972 3 17703212040282231064 12597179 24 18201721721538673302 12643181 29 18412829054522432422 12788726 201 17900557962261642663 13150687 139 18271806766315741799 13583140 156 17845933060931621040 14028597 1 17773042947496920617 14068700 686 17764584713872365832 14659021 117 18050556641463718642 14790565 3 18194682566435191697 14844126 61 18268146642067207530 14856354 85 16515415053086681616 14866123 147 18409728499697525179 15042514 8 18264775535674977179 15131766 46 15070622814199061878 15230672 131 18335701577982983522 15439362 3 17974284318919466441 15849732 13 17967254186935755973 15927050 60 18411415081693899759 18681886 176 18259983773427566553 19141452 34 18335139804322496052 20197701 30 18337110056013027871 20554085 129 18127952145200034305 20681677 155 18408319995432050416 21033648 29 18340752763421590752 21133410 171 17259843923949244354 21133410 52 15608197397040879212 21133665 82 18268153050870374838 21703447 108 17910096247085882714 21781051 124 18043559220725978259 21781055 127 18052569619151710085 23536364 44 18122318424261823007 23559900 14 18272365404269982864 23569943 247 14404086578025496876 23598288 3 17823719622724699777 249057 3 18334861606696353020 255183 313 18340785809716675923 283562 15 18199188387036103177 3178227 256 18337404777165278201 3298306 158 18339643317676091055 3383291 50 18335421322228333243 3610482 184 17895490223296273924 38695281 34 18337671889433266131 4015057 19 17632283618800790904 4017518 198 18339928117264061702 4073 2 18410854408947831888 4340502 62 18339081489057196364 44062 13 18340491157601088954 4408954 64 16520509249963004339 513202 73 18191034602014605011 5171179 24 17628062709567515824 5265222 85 18337685204069118012 5309563 4 17761775465610549858 5364581 5 18053370274808620376 5385378 56 18121227476650862241 59025328 239 16765324391400146879 59755656 520 18411130316866400325 613672 6 17546425135178766722 6669772 16 18271529672000386311 7226269 152 18202003205010522273 9981440 41 18261965029393516809 > 550.43 13.87 4.63 1.12 20.36 6.46 0.03 -8.29 0.22 -7.4 -0.05 0.18 0.51 0.82 > 1197.459 > 298.8 > 2 5 10 $$$$