60190067 -OEChem-05052412403D 69 74 0 1 0 0 0 0 0999 V2000 -4.1120 2.1779 -2.1988 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9517 2.1456 -2.7121 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -2.2071 2.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 2.0441 1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 -4.8167 -1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 1.7347 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.0072 1.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -3.0734 0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 0.1550 0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 0.4688 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 1.1999 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 1.4682 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -1.0224 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 0.6331 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -1.8350 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 -1.4695 1.2553 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7255 -1.7732 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 3.0766 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -3.0663 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -2.2241 2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 0.8337 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -1.5211 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -4.2186 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 3.2857 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -4.1064 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -2.5534 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 -3.8265 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 2.8170 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 3.9493 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 0.6634 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 3.0119 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 4.1442 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 3.6755 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 -0.1587 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 1.9862 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -6.0991 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 0.3419 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 2.4868 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 1.6649 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 0.5732 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 1.9738 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 2.3305 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 1.0448 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.6891 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 0.1304 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -1.7117 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 3.3310 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 3.7973 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.7653 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -3.2715 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 -0.5403 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.7232 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -3.9065 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 -4.8906 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -5.0793 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8709 -2.3492 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 -0.8242 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -2.6829 3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 4.3175 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 2.6466 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1417 4.6603 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6240 3.8270 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 -1.1914 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 2.6640 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 -6.7616 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -6.5305 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -6.0688 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8943 -0.2977 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 3.5149 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 21 1 0 0 0 0 9 30 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 M END > 60190067 > 1 > 1 84 129 55 128 163 125 49 134 46 44 50 130 51 135 25 166 109 63 116 48 15 158 172 90 108 18 97 144 69 152 104 145 161 39 114 95 68 91 168 28 70 101 75 100 154 43 126 127 32 47 171 67 37 118 98 167 86 159 151 34 23 146 133 170 74 79 8 107 64 124 92 78 102 60 77 24 6 120 94 148 112 66 143 71 56 52 131 153 35 21 173 26 40 115 54 62 9 72 96 83 5 27 20 45 58 155 110 147 106 53 162 59 160 19 3 81 165 150 76 38 105 164 36 30 14 82 80 22 113 119 13 93 136 111 61 33 12 121 103 57 138 139 89 123 132 10 137 73 99 149 157 122 4 141 88 156 41 29 174 85 7 17 42 169 65 140 142 2 11 16 31 117 87 > 51 1 -0.19 10 0.16 11 0.21 12 0.21 13 -0.16 14 0.3 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.19 20 0.28 21 0.69 22 -0.15 23 0.26 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 0.19 29 -0.15 3 -0.68 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.57 5 -0.36 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.66 8 0.05 9 -0.55 > 8.2 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 9 donor 4 6 10 11 12 rings 5 8 13 15 17 19 rings 6 17 19 22 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966D7300000001 > 126.5468 > 66.157 > 10190206 1 18335699498279289676 10794284 68 18190761884712931315 10985338 15 18055662545892620805 11410812 94 18338524153370278140 11445158 3 17612857219659146167 11621639 254 17900843835353676956 11991303 11 18409166589199256429 12788726 201 18337663243152721458 13540713 4 17845642794120290304 13540713 5 18187910777900244266 13690498 29 18198627824535293838 13757389 114 18412552028667584373 13911987 19 18340488838303574849 14114211 80 18270126686694754369 14294032 229 18411992372616144385 14556957 393 18045515363348690668 14790565 3 18197768917698275793 14930077 153 18190190168272673956 15198563 99 18268147754827033095 15392192 104 18266747879764519993 15444296 8 18056764458180301983 15575132 122 18261115187807958552 15950262 2 15939470973286752133 16090146 7 17914898630118646954 18365409 1 18411699911624962645 19319366 153 17626637451257714965 21033650 10 18262233451489932458 21365058 27 18270687455237149869 21583282 1 17823711771741001246 21772528 278 18341051814089694509 24771750 20 18126289644969444887 3103668 31 18268705177506112727 3388396 114 17469905727487837548 3552219 110 15289335506890705208 4461854 278 18341061770504108683 44880568 143 18268439091709032012 563151 40 18410014321270082651 6036956 94 17610923548643321012 6058803 2 18188748605523765426 6703917 75 18271817779002680865 6898599 12 18411142454444050156 9658208 31 18272638039607899720 > 750.52 16.2 7.72 2.09 20.45 8.38 -0.26 -20.22 10.88 -14.83 3.07 2.32 0.15 -5 > 1654.529 > 407.2 > 2 5 10 $$$$