6213309 -OEChem-05052416183D 52 54 0 0 0 0 0 0 0999 V2000 -4.6323 -0.9217 0.7872 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -0.6392 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -0.3697 2.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -3.8776 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -2.1074 -2.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 -0.0734 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 1.1926 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3953 0.6275 -1.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.3550 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.2416 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 0.0779 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 0.5527 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -1.8354 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 0.2178 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 1.2871 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.0801 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.2156 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -0.3493 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 0.1077 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.1876 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2335 0.1691 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 2.3437 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.1422 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0221 1.2275 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4527 2.3017 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -2.5734 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 0.1307 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7890 0.9733 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -0.2169 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9525 2.3334 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 1.6199 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 -2.2878 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -2.0220 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 0.1960 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 0.2239 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 -0.3127 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 -0.6664 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6408 3.1878 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 0.8115 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -0.8895 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0947 1.2093 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0819 3.1159 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2748 0.2056 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2465 0.9657 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9764 0.7655 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.3738 4.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -0.9801 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 0.7995 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0131 2.5877 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5103 2.3546 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 3.1111 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -4.3887 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 26 1 0 0 0 0 4 52 1 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 12 31 1 0 0 0 0 13 26 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 6213309 > 1 > 6 89 94 52 69 33 90 53 26 61 63 76 45 85 71 68 93 62 65 30 44 28 67 38 82 59 42 49 88 80 56 14 95 3 81 16 21 41 19 22 55 75 20 78 51 91 32 24 15 58 57 84 29 7 72 50 35 39 13 47 34 83 48 70 18 43 73 86 17 66 12 2 92 77 11 36 4 54 87 27 23 60 46 8 74 64 37 10 79 25 5 40 1 9 31 > 39 1 -0.08 10 0.03 11 0.33 12 -0.18 13 0.2 14 0.04 15 0.23 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.66 27 0.57 28 0.3 29 0.28 3 -0.36 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 41 0.15 42 0.15 45 0.37 5 -0.57 52 0.5 6 -0.57 7 -0.57 8 -0.73 9 -0.09 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 26 anion 5 1 7 11 14 15 rings 6 10 16 17 18 19 20 rings 6 14 15 21 22 24 25 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005ECEBD00000006 > 84.1404 > 55.964 > 10369192 42 18410010997466770445 10674148 151 18259985955882343842 10904742 90 17894632543432726978 11135926 11 16370716054928762274 11315181 36 17989215866537778689 11578821 258 18408608080296183260 12166972 35 12679172812962350778 12236239 1 17748827380447050113 12539765 74 17677064499198167518 12645989 146 14620792708349506289 13073987 5 12324505533750577020 13540713 4 17058634386259039770 14251764 18 17603586314166008777 14849402 71 16805897280992801852 15183329 4 16128653020775227135 15419008 47 17632570518616849417 15461852 350 18202561800605103279 15849732 13 18260270728866085965 16994733 274 18261391196220073696 1813 80 12252473173025594251 18681886 176 18408884049424590985 19315958 150 18340494387358668670 20505436 4 18113333106963368274 20721686 146 17969499313193424077 21033648 29 18130490969504726129 21267235 1 14764628612108611017 21756936 100 17894633686062871603 21792961 116 17203339871383709934 22224240 67 15863792807337878352 23559900 14 17561073743774109754 23569943 247 12893979946580597548 23576562 1 16414620709398298488 249057 3 18272371996738742420 335352 9 18202281416381481693 4015057 19 15769483331405583491 4073 2 17240773877626113867 4093350 32 17968095288289116850 44802255 64 18413393137724780119 5265222 85 18270684293882666446 5758199 1 16805326595818707792 58083652 198 15410897392874203674 6086070 43 16558743542104419670 6669772 16 17988085483287285087 > 581.93 25.14 2.3 1.91 25.48 0.7 -1.62 -19.62 4.31 -2.69 1.12 2.04 1.12 -1.62 > 1230.922 > 327.6 > 2 5 10 $$$$