15086398 -OEChem-10051916443D 74 78 0 0 0 0 0 0 0999 V2000 0.1704 -0.4540 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 -2.1033 1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6676 0.4478 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 2.4352 -2.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -3.9246 2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -5.8513 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2096 -2.3370 -0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 2.3843 2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 0.1657 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 3.7193 -0.9476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -0.7447 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -0.4597 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 0.2383 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 0.8406 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 1.5170 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 1.8177 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -2.0710 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -1.4368 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.0534 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5426 1.1257 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 2.5697 -1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 -1.1361 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -0.0527 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 0.1427 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -2.3727 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 4.8572 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 -3.0381 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -1.4750 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 5.6022 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -3.6417 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -4.3069 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.7049 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 4.7444 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -4.6088 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -2.1519 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -1.4702 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 4.0000 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 4.6957 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0143 -2.3641 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 -1.6828 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 3.2068 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 3.9027 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8717 -2.1297 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 3.1582 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 2.8183 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 -2.4473 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 2.1234 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 0.6717 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 0.1760 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 0.4962 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -1.6200 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 4.5215 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 5.5260 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -2.8189 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 3.7944 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -1.7021 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.1970 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 6.4866 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 5.9851 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 -5.0508 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -2.3362 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1191 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1673 -2.9254 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 1.3782 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 4.0304 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 5.2692 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 -2.7118 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0153 -1.4955 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 2.6285 3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 3.8723 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -3.1365 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -6.3855 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -2.1255 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 2.4640 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 1 0 0 0 0 2 63 1 0 0 0 0 3 24 1 0 0 0 0 3 64 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 71 1 0 0 0 0 6 34 1 0 0 0 0 6 72 1 0 0 0 0 7 43 1 0 0 0 0 7 73 1 0 0 0 0 8 44 1 0 0 0 0 8 74 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 50 1 0 0 0 0 10 21 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 45 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 35 61 1 0 0 0 0 36 40 2 0 0 0 0 36 62 1 0 0 0 0 37 41 1 0 0 0 0 37 65 1 0 0 0 0 38 42 2 0 0 0 0 38 66 1 0 0 0 0 39 43 2 0 0 0 0 39 67 1 0 0 0 0 40 43 1 0 0 0 0 40 68 1 0 0 0 0 41 44 2 0 0 0 0 41 69 1 0 0 0 0 42 44 1 0 0 0 0 42 70 1 0 0 0 0 M END > 15086398 > 1.2 > 1 88 100 3 81 48 140 120 25 54 11 26 109 15 95 102 71 43 47 30 31 115 67 2 114 83 125 10 52 51 128 13 86 138 57 137 50 8 123 32 112 104 126 131 60 9 89 78 16 130 103 39 132 113 46 136 20 107 6 38 28 82 41 70 66 94 129 21 118 40 117 105 106 90 62 59 69 5 96 27 133 56 29 98 92 7 110 17 124 12 19 64 55 99 33 85 143 111 44 101 119 18 134 4 141 74 127 121 61 87 79 23 84 22 65 77 42 76 53 58 49 37 97 14 24 91 139 80 72 35 142 73 122 34 36 116 45 75 108 135 93 68 63 > 62 1 -0.57 10 -0.73 13 0.09 15 0.09 16 -0.15 18 -0.15 19 0.54 2 -0.53 20 -0.15 21 0.54 22 0.08 23 0.3 24 0.08 25 -0.15 26 0.3 27 -0.15 28 0.14 29 0.14 3 -0.53 30 0.08 31 -0.15 32 -0.14 33 -0.14 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.08 44 0.08 45 0.15 46 0.15 47 0.15 5 -0.53 50 0.37 51 0.15 54 0.15 55 0.37 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.45 64 0.45 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.53 70 0.15 71 0.45 72 0.45 73 0.45 74 0.45 8 -0.53 9 -0.73 > 11 > 15 1 1 acceptor 1 10 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 11 12 13 14 15 16 rings 6 12 14 18 20 22 24 rings 6 17 25 27 30 31 34 rings 6 32 35 36 39 40 43 rings 6 33 37 38 41 42 44 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 996 > 00E6333E00000001 > 128.6237 > 76.166 > 10653451 467 18410019827492743291 10928967 22 17318130129820594801 11513181 2 17330558056305417388 12788726 201 18194119617209887586 13383668 362 18118694459442310203 14705955 166 18197220240115994558 14725015 67 18410009892752598868 150020 26 17984687068954968232 16112460 7 18271816734512693057 22223350 30 18191601950040527571 23516275 137 17899438629207478064 3383291 50 18334018297667154675 469060 322 17975712597003200288 5265222 85 18335711546338340358 9896288 288 18049724014586624540 > 848.58 14.28 8.55 2.02 4 4.98 0.25 -10 2.21 5.45 1.55 0.98 0.95 3.74 > 1874.71 > 455.6 > 2 5 10 $$$$