49771552 -OEChem-04182407523D 39 41 0 0 0 0 0 0 0999 V2000 3.5880 -2.1753 -0.4695 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 2.0746 -0.0285 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -0.1494 -1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 -0.8035 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7688 1.1627 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.4311 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 1.4605 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.5264 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -0.0373 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 0.7655 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 0.3371 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -0.2688 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -1.3764 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 0.7864 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 1.7405 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 0.8344 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 -1.2128 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 -1.8919 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 0.2711 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 0.0498 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -1.0682 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 0.9936 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -1.0535 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 0.2169 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 -0.7513 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -0.1647 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 1.4619 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 2.6193 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -1.2732 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.5942 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -2.0774 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -2.9344 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 0.9126 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 1.8603 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 -1.8132 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -1.4694 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0093 -1.6265 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9757 0.1516 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6514 -0.7812 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 36 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 49771552 > 0.8 > 1 17 51 47 126 100 43 93 91 13 127 81 116 57 108 144 131 104 102 142 32 41 109 23 69 82 80 113 96 31 120 143 10 122 73 48 94 89 140 98 59 132 136 76 114 145 22 141 71 146 119 3 61 72 9 67 83 53 55 101 77 121 5 124 137 110 2 105 106 66 19 34 8 85 103 36 16 6 139 28 44 4 133 64 62 125 60 129 46 117 25 33 37 128 135 18 15 70 20 99 39 68 7 90 75 56 86 29 149 95 24 123 130 78 87 26 30 42 118 63 27 92 45 97 52 11 65 147 21 12 148 111 35 74 138 38 49 58 50 40 54 88 115 84 107 112 134 14 79 > 34 1 -0.19 10 -0.04 11 0.56 12 0.1 13 0.19 14 0.19 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 0.28 28 0.15 29 0.4 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.43 5 -0.57 6 -0.58 7 -0.57 8 0.32 9 -0.14 > 6 > 6 1 5 acceptor 1 6 donor 3 6 7 11 cation 5 3 7 10 11 15 rings 6 12 16 17 20 22 23 rings 6 9 13 14 18 19 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7742000000001 > 62.3272 > 30.447 > 10 15 17989487445793950601 10165383 225 15123790709142614356 106641 1 18273492399197852288 10670039 82 10665218233769411102 10693767 8 11026334119821270640 10939801 23 18200876283292028392 11524674 6 16877948261165780627 11719270 70 18059860553975080823 12236239 1 18410295804958053513 125118 31 14979685355771499891 12516196 113 18408885139749977141 12596602 18 17632293488767323730 13533116 47 18187363221336133280 13668630 136 16225767410788856009 13685833 64 17385723595000758675 13782708 43 16371016230139955329 13885169 127 17240475880775144493 13914758 101 17748825182014846173 14251764 18 18271806843672378373 14933364 13 11527948958924918929 15183329 4 18336273387894039727 15352257 5 16732707159944823651 17844677 252 15719393927607304077 17857418 61 18409726283177291719 1813 80 17676213437852129476 1979834 28 18131350770344112958 2026 5 16226314924677620498 20397935 70 18408605834312110254 20554085 129 16702017556978145759 21033648 29 15625926669408694198 21130935 74 17561093458355039183 21150785 3 11674883286314271574 21267235 1 18335420124517480430 21315759 40 18041285448017576175 21315763 178 18343577447447429279 21344244 181 16443064967986896720 21424621 283 14979691966137910163 21623969 137 17894349964802460378 21781051 124 13695882410578813513 21859007 373 18190736428368473973 220451 1 18261395580843138782 22061861 79 16008748004727049918 221357 26 9799694805467132498 22224240 67 16343702140865877797 2303208 19 15068629296512183861 23035841 295 13334734639850271461 23424782 7 12463274939342333165 23559900 14 12108083244391869711 29717793 49 11602821298250460718 3004659 81 18340781393910241884 33532 11 17458061573537121563 34797466 226 16630532847031408948 4073 2 18117844519167177264 5104073 3 18200880707286964163 59755656 215 14779262008199616129 6438161 24 13840254897798397776 6441014 3 17183058042879650194 8988823 20 18260829319892321220 > 472.37 22.41 1.69 1.23 21.21 0.16 0.09 4.94 9.53 -2.06 0.12 -0.75 0.11 -1.42 > 1028.686 > 258.7 > 2 5 10 $$$$