71471303 -OEChem-04242402443D 60 61 0 1 0 0 0 0 0999 V2000 -0.3718 -0.3854 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 1.1991 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 0.6338 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 -1.6015 0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 2.2328 1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 0.9101 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.4580 0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.8196 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -1.6425 -2.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 3.7550 -0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -2.9513 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 -2.4917 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 0.5196 -0.2557 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6471 -1.1399 0.3752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6720 -0.1377 -0.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0934 -0.8252 -0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1498 1.3553 0.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7051 -0.2520 -0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4191 0.6574 0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3464 1.5357 -0.4742 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3417 2.1873 0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3688 1.3331 -0.3168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1946 -0.9672 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 3.0195 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -3.2787 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 0.0273 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -0.9160 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -4.6464 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3313 -1.4080 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 1.2063 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -1.0858 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -0.2698 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 -1.1234 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 0.7228 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 -1.0100 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 0.8797 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 1.3900 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 2.9799 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 2.0312 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -0.2503 -2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -1.6998 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -2.8526 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 3.2297 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 3.3572 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 -1.3492 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 2.8015 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 0.7580 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 3.3375 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 0.8942 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -0.4893 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -2.0884 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 4.6950 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -0.4081 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -1.7698 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -4.5563 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -5.2126 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 -5.1816 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0114 -0.5722 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 -2.0842 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1809 -1.9520 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 17 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 24 1 0 0 0 0 10 52 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 71471303 > 1 > 1 32 36 29 17 13 24 3 35 34 20 5 16 15 21 26 7 18 33 37 30 10 22 28 23 25 31 14 2 9 27 8 6 12 19 4 11 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.57 26 0.28 28 0.06 3 -0.56 4 -0.68 42 0.37 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 51 0.4 52 0.4 6 -0.68 7 -0.56 8 -0.68 9 -0.68 > 11.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 15 16 19 20 rings 6 3 13 17 18 21 22 rings > 29 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 044290C700000001 > 70.661 > 106.707 > 10319926 262 18410564107191070016 10906281 52 18059031513776155656 12236239 1 17022625290471099877 12633257 1 18200047263966144571 13402501 40 18271811250082256437 13583140 156 18056193816156652552 14251757 17 18128827347791494589 15042514 8 18189620625956007107 21133410 52 15462398877963602862 21279426 13 18196091037078614046 22182313 1 17631463276152889644 23402539 116 18410849993125450293 23557571 272 18194133021343791629 23559900 14 18339073917024884160 350125 39 18261950756942716273 5104073 3 18058455480940602411 5265222 85 18188783841967594086 559249 180 18261388923644031154 7226269 152 18272367525756908912 9709674 26 18199761386895894839 9981440 41 18261397690015069979 > 527.26 12.08 4.28 1.46 13.21 2.38 0.79 0.41 -1.73 -3.51 -0.87 1.14 0.4 1.37 > 1064.228 > 302.9 > 2 5 10 $$$$