4137819 -OEChem-04232418413D 47 50 0 0 0 0 0 0 0999 V2000 3.9253 -1.4367 -0.6006 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -2.0269 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -1.5449 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -2.3941 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -1.3248 -0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 0.1457 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 1.6177 1.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -0.5038 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -1.3185 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.7455 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 -1.0421 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.4801 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.8788 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 1.5234 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 0.0505 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 2.3083 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 1.2781 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 0.1765 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 -1.0386 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 1.4475 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -0.8765 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9914 0.3575 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.2097 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 0.4079 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 2.4692 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 2.6195 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 0.5469 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -2.3937 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -1.0866 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -0.1203 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -1.7856 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 0.0039 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -1.6864 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.7253 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 0.5810 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 1.5070 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 1.9827 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 2.6723 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 3.1514 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -2.0061 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6149 2.4031 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0717 -1.7168 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0722 0.4640 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 1.0704 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -0.3696 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 3.3069 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 3.5817 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 24 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 4137819 > 0.8 > 1 36 25 29 54 132 119 103 57 49 64 114 21 128 77 37 112 98 136 41 14 5 35 18 60 123 74 115 135 43 105 133 56 70 127 12 81 50 59 68 71 31 58 121 33 27 28 80 111 82 48 19 13 117 116 34 88 125 79 51 7 89 122 42 9 120 83 106 46 45 11 4 104 108 24 73 69 47 2 107 109 26 113 102 130 32 129 65 131 87 8 75 20 110 97 67 72 53 62 95 63 76 138 66 39 61 6 100 118 10 52 16 44 78 137 101 38 134 96 93 40 22 17 90 23 86 99 126 30 84 55 124 15 91 3 94 85 92 > 32 1 1.45 11 0.36 12 0.36 13 0.57 14 0.3 15 0.12 16 0.14 17 -0.14 18 -0.01 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.16 3 -0.65 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.85 6 -0.48 7 -0.62 8 0.06 > 5.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 5 6 14 15 16 17 rings 6 15 17 19 20 21 22 rings 6 5 8 9 10 11 12 rings 6 7 18 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003F235B00000001 > 64.8714 > 40.702 > 10 15 17967816088885443377 10638233 991 16702021998047761169 11719270 70 14201392781643423697 11796584 16 8430312450377683280 11991303 11 17489583502442980751 12236239 1 17531535291549642335 12422481 6 15864618488556067878 12596602 18 16950281849111351321 12616971 3 17774709884001542646 12633257 1 14562539478450240139 13533116 47 18114181882953723178 13911987 19 17203334441775024711 13914758 101 14490459886576213887 14251732 16 18411982494571177707 14251764 38 18341616967097795408 14461889 52 18261675981714470563 14739800 52 18261660528432526672 14840074 17 16200434688977051321 15183329 4 10231762197236200949 15419008 145 18042669643000297200 15510800 12 11459239365226133856 15961568 22 18334860541043628700 17349148 13 15502379997660312231 17844677 252 18340493261628408521 17857418 61 9727639401324156412 1813 80 14333124161206683347 20157964 124 18343585135760343430 20511986 3 17531515504877688391 20567600 234 18114462356975934101 21315764 268 18261106340149117788 21521721 280 18202290212574925723 21641784 216 16558762190978650281 21859007 373 17023728036610138301 22149856 69 18189921789426221899 23081809 10 16271931480740092507 23522609 53 15984562082290668083 23559900 14 18269275669079474078 23569914 2 17688257492334398493 249057 3 18131354090533291398 2838139 119 18271514377663893140 2916195 48 18408601470313782841 34797466 226 18202007620484439063 3680242 22 17967249784689391888 4072396 5 15430033262097609522 4093350 32 17775010063418369877 4112364 45 17773292687339991728 4325135 7 18412263951993447053 4340502 62 18186517713341078194 44317340 157 18202566172116983975 46194498 28 18059863805502363124 495365 180 18412826876689137582 5104073 3 18187649059677668969 53794403 172 17969514881885700636 653340 110 17896312502748248565 7237137 82 17059765754086252199 8509985 295 14851608795191188550 960060 61 12895075150086785280 > 506.37 17.51 2.51 1.26 11.96 0.88 0.09 6.55 -1.12 -2.36 -0.06 -1.83 -0.14 1.56 > 1084.527 > 280.6 > 2 5 10 $$$$