53301252 -OEChem-04262420313D 59 62 0 1 0 0 0 0 0999 V2000 -4.2862 -4.8729 -0.3063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 1.2006 1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 0.3225 3.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 1.0498 -2.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 4.0430 -1.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 -0.4799 -0.8233 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.1173 1.2466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3304 -1.1092 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4530 -1.0378 1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -2.0961 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 1.0002 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -2.0597 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 0.4788 2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 1.2942 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 0.6063 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -1.0777 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -2.9918 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -2.9096 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 1.7927 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -0.3916 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 2.3128 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -3.8443 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 -3.8043 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 2.8050 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.0577 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -1.0265 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 1.8257 2.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -0.3633 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 2.5829 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2643 -0.9699 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 4.7798 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -1.6444 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -1.5583 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -0.5312 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.1492 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.9855 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -3.0425 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -2.8718 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.6348 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 -0.4601 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 0.6726 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 2.5452 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -4.5465 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 3.3559 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -2.0976 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -0.9370 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 2.5229 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 1.0642 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 0.7111 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -0.4734 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.8978 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 3.2595 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 3.1652 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3124 -2.0394 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 -0.8452 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1196 -0.4815 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 5.5207 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 5.3335 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 4.1376 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 53301252 > 1 > 1 7 21 23 11 2 14 19 4 25 10 9 3 17 22 26 15 13 12 16 18 5 6 24 8 20 > 32 1 -0.18 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.43 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.08 27 0.28 3 -0.57 31 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.66 7 0.2 8 0.44 9 0.14 > 8.4 > 8 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 22 23 rings 6 11 14 19 21 24 25 rings 6 6 7 8 11 14 15 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500400000001 > 85.3402 > 40.901 > 10165383 225 18195259827399374753 10764073 3 17560257923431787379 11101153 10 18044954600098255228 11135926 11 15430046436197422210 11297750 10 18200871906577435650 11421498 54 9290010782499297635 11578080 2 18200602525943975633 11720765 8 17905610252814418671 12633257 1 17272884075729098594 12788726 201 18259700103585164483 13004483 165 18195814183112615910 13134695 92 17179374082093314155 13149001 5 18059282167908879120 13911987 19 16824213727045807903 14955137 171 17467333960936277219 15664445 248 17616248526036449512 1813 80 17976534241009614810 20600515 1 17390489037504625762 20691752 17 18050017875964589802 21330990 113 17483393410744217136 21639891 77 18272371975411320050 229495 10 17558538369140428876 23419403 2 17631729490540825075 376196 1 17246966125334706788 4409770 3 18411140216840247311 5895379 119 17909838970519621195 59444896 2 17459730559152392827 6786 2 18195784307372611897 > 611.38 8.69 6.06 2.43 17.81 1.12 1.31 -4.64 -2.96 -11.57 -2.57 0.75 1.35 2.82 > 1311.978 > 341.4 > 2 5 10 $$$$