102068587 -OEChem-10181915013D 56 58 0 1 0 0 0 0 0999 V2000 -1.3743 1.1012 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -0.2588 1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 4.5015 1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 4.6945 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.9928 1.9341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 1.0979 -2.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -4.2745 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -1.7752 2.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -3.2462 -2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 0.8347 -2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 0.2673 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 3.4635 0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4219 3.5222 -0.3459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 2.1117 1.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3732 2.2886 -1.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5695 0.9551 0.3072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1120 2.2668 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -1.4162 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -2.2603 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -1.7473 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -1.9139 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -1.7175 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -3.4353 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 -2.9225 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.3078 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -3.7664 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -0.1521 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.2750 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -0.4364 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 0.4179 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -0.2936 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 0.1335 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 3.6799 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 3.5972 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 2.0417 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 2.2582 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 0.9336 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 2.2306 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 3.1400 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 4.3272 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 4.6309 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 2.0520 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 1.0964 -3.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -1.1109 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -2.4735 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.9321 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.4349 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -0.0768 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -4.6822 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 0.4903 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -0.7719 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -5.0331 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -4.0901 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -0.5193 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1075 0.9840 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 0.0268 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 21 2 0 0 0 0 9 24 1 0 0 0 0 9 53 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 32 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 M END > 102068587 > 1.2 > 1 157 150 175 14 114 176 49 129 44 79 50 91 45 143 146 10 5 170 18 168 198 130 159 117 133 58 200 156 147 148 70 135 161 178 193 134 123 82 120 32 171 122 183 137 47 145 69 111 140 92 89 43 86 3 184 167 103 63 186 188 39 2 187 163 139 110 141 15 125 107 93 160 195 97 185 85 149 26 99 21 194 41 22 37 202 78 132 119 67 71 60 61 100 95 62 165 90 19 180 104 201 65 142 112 59 151 64 124 25 16 162 7 88 30 96 102 109 131 66 191 76 121 51 169 48 197 87 182 164 13 128 113 153 84 190 75 77 127 27 57 6 179 174 9 8 155 138 189 73 12 173 53 40 203 83 166 24 116 34 152 28 105 94 177 154 42 4 126 54 118 38 144 80 158 74 33 106 29 72 23 31 192 52 36 199 172 17 68 136 98 55 108 81 46 115 196 11 20 56 35 101 181 > 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 0.09 2 -0.36 20 -0.15 21 0.42 22 0.06 23 0.08 24 0.08 25 0.14 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.45 53 0.45 54 0.15 55 0.45 56 0.45 6 -0.68 7 -0.53 8 -0.57 9 -0.53 > 8.2 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 18 19 20 23 24 26 rings 6 27 28 29 30 31 32 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 357 > 0615716B00000001 > 97.3466 > 91.423 > 10165383 225 18129388111648910417 10764073 3 13325996911439804237 10871710 139 18334289860232781539 12788726 201 18260537953131005282 13383668 90 17845670238887426326 13615921 28 17975704101377904815 13761468 95 17971475101038654140 14068700 675 18198051672300544351 14294032 229 18341895143713196289 14395042 70 17046872588434002089 14840074 17 18040729038682590485 14910302 57 18131356310725343590 14955137 171 18122627421267737619 15021287 119 17168699718959348722 151778 21 17764031267953057081 20600515 1 17618181394326726547 20642791 239 17460295866942827543 21033650 10 18338535088071747978 21987440 362 17180529175362574620 238 59 16672706552455123365 3610482 184 18042712588435493860 469060 322 17312823766524126521 508706 21 18271536346743567630 5252454 2 18269271253425300552 57527295 17 17260763257497834279 57527306 92 17967816067948307025 581034 39 18337680719870332662 6287921 2 17762342405650970081 6608658 132 18408038519970016814 > 593.98 10.27 5.79 2.24 21.75 2.2 -0.45 -0.22 -1.11 -9.37 -0.99 -0.34 0.37 -2.98 > 1270.786 > 327.2 > 2 5 10 $$$$