72946463 -OEChem-05052421183D 76 79 0 1 0 0 0 0 0999 V2000 5.4480 5.4396 0.5830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 1.4226 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 0.7125 1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 1.2685 -1.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -0.3097 1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -3.8671 -0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -0.5333 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -0.0572 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -1.1257 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 0.8328 -1.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -1.6425 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 -1.4988 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -0.3408 -0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2102 2.3766 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 0.6506 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2827 -2.8177 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 -0.9698 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.3006 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -0.0481 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 1.6252 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 3.3294 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3185 3.1369 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -1.1027 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 0.6302 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 0.2726 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -2.0599 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 1.5045 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -0.6707 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 1.7461 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -1.6275 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -3.4145 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 2.4805 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 -0.3439 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -2.5500 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -4.3369 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 2.9703 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 3.6958 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 -3.9045 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 3.9407 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 0.1547 2.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -5.2697 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -2.0615 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6234 -2.3831 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 0.1078 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 -0.7902 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1050 -3.1994 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 -2.6836 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9512 -3.5804 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 -0.9577 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4735 0.0558 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 -1.5994 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.2871 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3944 2.2943 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 1.2202 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4039 0.7873 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 3.6486 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 2.9147 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5153 4.2274 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0952 2.4481 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7872 3.8880 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9252 3.6402 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 1.5020 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.6295 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 2.3283 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -1.0401 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -2.2208 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -5.4036 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 3.1724 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 4.4360 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -4.6216 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 0.0274 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 -0.3747 3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 1.2201 3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -5.8408 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -5.6121 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -5.4509 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 40 1 0 0 0 0 6 31 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 52 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 29 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 63 1 0 0 0 0 29 36 1 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 32 37 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 38 1 0 0 0 0 35 67 1 0 0 0 0 36 39 2 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 M END > 72946463 > 1.2 > 2 56 3 40 38 37 78 29 65 62 27 12 32 16 13 85 46 94 54 82 28 47 79 8 64 21 84 1 92 45 43 48 34 93 63 23 57 25 39 72 20 35 83 58 36 10 14 7 74 15 76 91 70 42 44 41 24 68 73 50 89 77 26 66 4 88 51 87 69 75 86 67 18 60 59 6 33 30 71 31 49 53 55 9 52 22 19 90 5 17 61 80 81 11 > 43 1 -0.18 10 -0.62 13 0.36 14 0.28 15 0.66 18 0.72 19 0.14 2 -0.43 23 0.13 24 -0.3 25 -0.02 26 0.05 28 -0.15 29 0.31 3 -0.57 30 0.08 31 0.08 32 -0.15 33 0.16 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.57 40 0.28 41 0.28 5 -0.36 52 0.37 6 -0.36 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.33 9 -0.57 > 12 > 13 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 12 16 17 hydrophobe 3 8 9 23 cation 4 14 20 21 22 hydrophobe 5 8 9 19 23 24 rings 6 10 25 27 28 29 33 rings 6 26 30 31 34 35 38 rings 6 27 29 32 36 37 39 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0459131F00000002 > 148.5203 > 66.004 > 10675989 125 18412549829908475488 13165053 137 10701824837043683756 13636023 20 18201440315281777241 14118638 360 18187083979895657159 14347424 109 18042971961204913809 14565420 104 18335421313580090080 14955137 171 18189882138304508010 15001296 14 18342742905395879049 15351339 4 18129942398406109825 16112460 7 18114186302923353339 20642791 13 17544187638301860102 21927370 108 17682390348797472554 23191077 185 17988073521153700388 23559900 14 17059503903068291927 504579 68 18413103949397742893 5104073 3 18260269625465724651 6057620 51 18125717036187904087 613672 6 15574428821960480717 6703917 75 18045510969761033852 9896288 288 17974576002738197042 > 796.36 18.95 6.54 2.08 35.5 0.83 0.91 -12.62 -0.69 -7.75 1.91 -0.8 0.63 -4.08 > 1711.388 > 441.4 > 2 5 10 $$$$