15332818 -OEChem-10101916043D 52 53 0 1 0 0 0 0 0999 V2000 6.3626 0.2426 -0.5576 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -0.4589 1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -0.2043 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 1.0078 -1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 0.0656 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 1.1502 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -1.1779 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 1.3532 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -0.7696 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 -0.2838 0.4742 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3195 0.7400 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 -1.5792 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -0.0671 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 0.4028 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 0.1979 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 1.2157 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 1.0386 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -1.3044 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -1.3858 -1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -0.3295 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.9069 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.4360 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1718 0.6753 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 0.5824 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 2.1108 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 -1.7671 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -1.7682 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 1.9814 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 1.8924 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -1.6849 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 -0.2101 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 -0.5955 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3199 1.6210 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 1.0957 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -2.1002 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -2.2668 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 0.6989 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 1.3089 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7838 -0.6862 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0690 -0.1226 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 2.1051 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4305 1.5424 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 2.0137 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -2.1744 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 -0.7419 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 -2.3540 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -0.9571 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 1.7979 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -2.4005 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5424 0.3711 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 -0.1921 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8446 1.4423 -1.1804 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 6 1 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 24 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 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 15332818 > 1 > 1 59 22 111 58 95 34 6 49 129 53 91 13 74 132 89 127 84 8 67 43 30 85 139 33 100 117 61 66 23 45 35 9 26 137 125 46 24 27 2 106 39 68 12 121 87 3 98 79 112 15 133 62 56 69 77 16 97 102 86 80 52 20 109 123 5 78 81 135 105 108 42 25 119 94 96 10 41 99 104 40 88 51 120 90 101 114 122 93 71 140 113 14 44 103 60 65 76 124 11 107 28 70 17 110 36 92 128 21 31 75 63 57 54 126 7 19 138 47 64 48 73 55 115 116 37 38 29 131 32 4 136 72 83 118 50 82 130 18 134 > 20 1 1.09 13 0.1 14 0.28 17 -0.15 18 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 3 -0.65 4 -0.65 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.84 6 0.11 7 0.11 8 0.37 9 0.37 > 9 > 9 1 19 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 5 10 11 12 15 16 hydrophobe 6 1 5 6 7 8 9 rings 6 13 17 18 20 21 22 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00E9F5D200000001 > 60.7207 > 45.69 > 10 15 14201397175595309745 10299344 5 16200434659217631273 106641 1 9943518609643741430 10835480 77 17917144013182457424 11135609 127 18335984294078720428 11315181 36 17131835395723566939 11796584 16 16702306771137485166 12516196 113 11600006548251434267 12596602 18 8070034367503050055 12916748 109 13117997777642171691 13073987 5 11458688505051002049 13668630 136 15769781242673334037 13685833 64 11959729374070353705 13885169 127 13686306747259961635 14251752 14 18130787854064172567 14251764 18 9151172056108536832 14251764 46 17603585223175763384 14849402 71 11242553131981807662 15183329 4 18060139821512427187 15301273 46 10231762171408355635 15690457 1 12679455383836002269 15706992 2 14779562170531370412 15716309 27 11600005440202547793 15849732 13 18410573994696265805 17834072 8 18131068230098954623 18006028 8 15123789583022094907 1818759 1 14908180872354689941 18335252 98 17676494943626964043 20281389 69 15213016055032400021 20735858 18 8142084265160192681 21150785 3 17918272043893880833 221357 26 18272369754428424896 22224240 67 11530484437260963089 23035841 295 17418379103452231955 23402539 116 18412547626162088306 23559900 14 16988272183342610387 246663 6 13830130598787133981 249057 3 18060418040819583437 2838139 119 16153421783522979246 29717793 49 17704076183085581537 3004659 81 17918272056177526059 3009799 131 18411702088487416608 4325135 7 18202283598077064476 465052 167 12823294606676438272 5104073 3 10809884281718502981 5385378 56 16732977583543374867 59682541 35 13406801025966004765 59682541 52 18131356289149793046 59755656 215 18409167688357456297 59755656 520 17676485077021909867 7495541 125 15985103050633032082 > 454.59 23.41 1.47 1.27 20.49 0.27 -0.2 -5.35 -10.3 0.03 -0.13 -0.16 0.23 0.15 > 903.709 > 270.4 > 2 5 10 $$$$