45488547 -OEChem-04262400003D 46 49 0 0 0 0 0 0 0999 V2000 2.7938 3.7567 -0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -2.6897 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 2.5416 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -1.3015 -0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 1.5351 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -1.3939 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -1.8327 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 -2.5214 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -3.3498 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -3.7913 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.6311 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 0.6885 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 1.7448 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 2.1507 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -1.4861 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 1.3399 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 3.2335 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 3.6217 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -0.8552 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 0.5085 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -1.6358 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 1.0972 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -1.0473 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 0.3176 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.4540 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 -1.3537 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -1.5922 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -2.3845 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -2.5818 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -3.6230 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -3.8356 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -4.5184 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -4.2710 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -2.1248 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.2035 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 1.3696 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 2.0567 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 1.6447 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 3.7945 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 3.3949 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 4.0672 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 4.1909 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -2.7027 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 2.1599 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 -1.6538 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 0.7755 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 45488547 > 0.8 > 1 9 8 3 10 7 2 4 5 6 > 25 1 -0.56 11 0.11 12 0.11 13 0.37 14 0.37 15 0.47 16 0.47 17 0.28 18 0.28 19 0.09 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 34 0.4 4 -0.87 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 0.37 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 5 6 7 8 9 10 rings 6 1 5 13 14 17 18 rings 6 11 12 15 16 19 20 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02B619A300000001 > 76.1817 > 50.77 > 10162869 55 17695632849953597569 10411042 1 18267304222965832959 1100329 8 18338515347922280218 11045515 52 18044380413787466500 11578080 2 17604976044965318836 11582403 64 16340025545660415560 12160290 23 17187818949833144078 12403259 226 18335979749617517141 12553582 1 18265606581170429027 12788726 201 17684934600785798538 13004483 165 17830730950540053978 13140716 1 18194675101982289906 13533116 47 18411136979020279875 13540713 5 18201720678694816319 138480 1 18411136905166831896 13955234 65 18338803411273055537 14178342 30 17837476810958822531 14787075 74 18187653466388408778 14790565 3 18050006889580995608 14955137 171 18051998947104949427 15664445 248 18270696268357184534 15927050 60 18124598836208643206 1813 80 18115580444611409586 19591789 44 18051133893304235702 20028762 73 16901881596539562047 20567600 347 18046622588326149482 20600515 1 17912930474377026532 20671657 1 18412546547898482591 21033648 29 17272265991180232979 21120745 212 17980498762923905598 21421861 104 18408884044401422457 2255824 54 18335140920681741982 22907989 373 17469885481169375982 23366157 5 18260829327685294045 23419403 2 18043224917034004471 23559900 14 18410285892089261787 25147074 1 18201723964281403247 3091708 16 9575446105714114050 314173 41 18338240345002472074 335352 9 18195810661803448285 350125 39 18410579457494219965 43471831 8 18122620823553528273 4409770 3 17179113016411174524 458136 41 18264501756857739113 5104073 3 18340780308190663187 58807428 26 18053085504995452720 6443956 14 18410853257411546664 7097593 13 18411412882649025459 7364860 26 18412543245131987400 84936 182 18269559510129107600 90316 7 17904476299105553778 9981440 41 17977098290542911297 > 466.34 7.51 5.11 1.01 7.44 2.15 -0.07 -3.84 -0.13 -6.72 -0.35 -0.66 0.31 -0.77 > 1015.254 > 252.7 > 2 5 10 $$$$