70034313 -OEChem-05052412163D 80 82 0 1 0 0 0 0 0999 V2000 -1.1976 0.0510 -4.3392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 0.6234 1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -0.4048 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -1.6873 2.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 2.2984 0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 0.4235 3.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 4.9830 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -1.1694 -3.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -2.9782 -2.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -1.7630 0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -1.8787 3.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -1.9957 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -2.6897 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -0.7478 1.8061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4678 -1.2821 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 0.9782 0.2233 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1715 -1.0337 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 0.0143 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -1.4185 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -3.0869 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -1.2250 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8391 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 2.4531 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -2.1067 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 0.3963 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -0.6637 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -1.6950 -3.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.4512 -3.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 3.0419 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 3.2174 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.0074 3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 4.3949 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 -2.5980 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 4.5704 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -1.7449 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 5.1592 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -2.3223 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -1.4263 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 2.2029 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 6.3704 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -1.9627 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -3.4728 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -3.2469 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -1.2824 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 0.9137 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -1.5738 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.2358 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -3.7961 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -2.6591 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -3.6549 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -1.8623 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -0.8709 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -0.3329 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -0.0608 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -1.8019 3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -3.1119 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.3743 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -2.3660 -3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 0.1804 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 2.7716 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.7307 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -2.6726 4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -1.0359 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -2.7202 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -3.6004 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 5.1644 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -1.6355 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -0.7378 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 6.2141 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 -3.3270 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 -2.4338 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 -0.4228 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 -1.3546 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 2.8851 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 2.4096 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 1.1819 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 6.6715 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 6.5572 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 6.9793 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 -1.5119 -4.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 59 1 0 0 0 0 4 19 2 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 26 2 0 0 0 0 7 32 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 80 1 0 0 0 0 9 41 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 26 1 0 0 0 0 11 31 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 32 1 0 0 0 0 30 34 2 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 36 2 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 41 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 M END > 70034313 > 1.4 > 4 30 10 28 9 17 32 31 8 22 23 1 14 37 15 36 3 34 5 27 24 11 16 25 19 29 18 7 20 26 2 12 35 13 33 21 6 > 44 1 -0.18 10 -0.48 11 -0.73 13 0.3 14 0.34 15 0.12 16 0.57 17 0.28 18 -0.14 19 0.57 2 -0.56 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 0.57 27 -0.15 28 0.18 29 0.08 3 -0.68 30 -0.15 31 0.3 32 0.08 34 -0.15 36 -0.15 38 0.06 39 0.28 4 -0.57 40 0.28 41 0.66 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.57 60 0.15 61 0.37 66 0.15 69 0.15 7 -0.36 8 -0.65 80 0.5 9 -0.57 > 15.8 > 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 20 21 hydrophobe 3 8 9 41 anion 4 33 35 37 38 hydrophobe 6 15 18 24 25 27 28 rings 6 23 29 30 32 34 36 rings 7 2 10 14 15 16 18 19 rings > 41 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 042CA38900000004 > 133.6179 > 81.294 > 12156800 1 15537202429135396543 13642711 20 17616282576394604429 14114206 34 18041555833172411701 23419403 2 17678469777562413666 24941158 1 18047749588214520719 27425 322 17543074480951587196 3493558 16 14303015603260085335 469060 322 18272656705889163118 46939830 39 18058436759484120063 57527293 21 17986413113205647618 59444896 2 17486232276910829110 > 788.71 9.31 6.77 4.57 2.37 15.33 -0.18 -12.7 -3.16 -2.24 0.22 -5.42 -4.07 -0.42 > 1637.07 > 448.5 > 2 5 10 $$$$