70036049 -OEChem-05042420363D 81 83 0 1 0 0 0 0 0999 V2000 3.7266 0.9569 -4.6930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 2.7758 1.5132 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.3118 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -1.5387 3.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -3.0255 1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 2.1011 1.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.1344 -1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 4.8426 1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4951 -1.0143 -0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -2.3786 0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -2.4082 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -1.4072 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -2.6764 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -3.3273 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -1.7219 -0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5363 -1.5572 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 0.3040 -0.2095 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2620 -2.1194 2.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -0.2628 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -2.4283 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 -1.5492 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -3.7572 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -2.1840 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.8152 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -2.0088 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.4892 -2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 -1.5191 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -1.2338 -3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.0070 -3.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 2.6413 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 2.3720 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -0.8097 -0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5690 4.0240 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 3.7548 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 0.6949 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 4.5808 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3518 -1.4945 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 0.9857 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 1.7573 2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 6.2438 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7138 -1.6103 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 3.1322 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -4.1400 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -3.8471 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.9919 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 0.0525 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -2.9168 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -1.3396 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -1.8948 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -1.1968 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -0.6719 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 -4.1845 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -3.3505 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -4.5771 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 -1.9468 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -3.2693 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -2.9899 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 1.4737 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -1.6224 -3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.2067 4.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 1.7511 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 -1.7605 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -0.9680 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 4.1874 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0357 1.1342 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 1.1673 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 5.6445 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 0.5574 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1083 0.5589 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 1.1281 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 1.2110 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 2.6646 3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 6.7417 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 6.4981 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 6.6242 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7188 -2.6813 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8399 -1.4379 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5436 -1.1368 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 4.1926 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 2.9212 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 2.5460 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 38 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 20 2 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 27 2 0 0 0 0 8 33 1 0 0 0 0 8 40 1 0 0 0 0 9 37 1 0 0 0 0 9 41 1 0 0 0 0 10 37 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 12 62 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 38 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70036049 > 1.4 > 2 7 31 17 13 9 18 19 29 14 24 25 21 16 32 6 11 10 23 12 4 15 20 27 28 26 3 30 8 1 22 5 > 46 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.34 16 0.12 17 0.57 18 0.28 19 -0.14 2 -0.46 20 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.18 3 -0.56 30 0.08 31 -0.15 32 0.36 33 0.08 34 -0.15 36 -0.15 37 0.66 38 0.23 39 0.28 4 -0.68 40 0.28 41 0.28 42 0.23 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.4 61 0.15 62 0.37 64 0.15 67 0.15 7 -0.57 8 -0.36 9 -0.43 > 15.8 > 14 1 10 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 13 21 22 hydrophobe 6 16 19 25 26 28 29 rings 6 24 30 31 33 34 36 rings 7 3 11 15 16 17 19 20 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CAA5100000002 > 151.6108 > 71.069 > 10169797 241 18340783627546267763 10305334 12 17617356825821597248 10439779 11 18411415128990456347 12107698 1 18131084744569916325 12293681 160 17975168545311245636 12422481 6 17773855554929339514 12633046 712 17532112565076266547 12788726 201 18120392959766761254 13560911 43 18413113866487739553 14849402 71 18410289250516174291 14955137 171 18335129856799300955 15001296 14 18342461491412847329 15351339 4 18267040494604319565 19311894 1 17698191481559916909 20764821 26 18265614277662087657 21133665 82 17838055167916002796 25223398 141 17187297768473489296 3552219 110 17896308131431162554 376196 1 17337875275880674684 4112364 45 16271345543705069891 513532 50 18272373121914568670 6086070 43 18340207397970724709 > 813.14 14.21 6.64 3.31 35.24 10.37 1.94 -12.12 -1.09 -3.83 -3.77 -7.18 -0.42 -2.89 > 1674.515 > 472.1 > 2 5 10 $$$$