46889693 -OEChem-05092421073D 69 72 0 1 0 0 0 0 0999 V2000 -0.6821 -2.0659 -1.7884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 2.0750 2.5459 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -0.0680 2.8945 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 0.9005 1.6126 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -2.0233 -2.9445 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -2.1422 -2.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -3.1099 -1.1808 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4734 2.5679 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.9349 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 -0.3686 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 1.3582 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 1.4085 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7277 0.4013 -0.4236 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7675 -0.6853 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 -1.7558 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 -1.7414 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2355 1.3767 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 0.0722 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.4655 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -0.8457 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -0.4162 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 0.8995 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 1.9140 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.4095 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 1.7392 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 2.8592 -2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 3.7875 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 -1.3588 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 0.2388 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 1.6204 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 1.3686 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -0.7210 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 0.6604 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -0.5102 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -2.1509 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -1.4604 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 0.8848 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -1.9732 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -3.0448 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.3544 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -3.1466 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 0.9326 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8008 -0.3276 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5810 -1.0960 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8749 -2.7379 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9397 -1.4762 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 -2.4478 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 -2.0232 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 0.9707 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2795 1.6472 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -1.8762 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8166 3.1742 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 2.7804 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 2.0410 -3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 3.1906 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 3.6855 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 4.3542 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 3.7199 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 4.4232 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 0.0595 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.5242 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 2.3050 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 1.2103 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 0.5624 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -1.2590 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -0.8658 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.6714 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 -2.4362 3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -3.8430 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 8 17 1 0 0 0 0 8 52 1 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 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 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 65 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 36 66 1 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > 46889693 > 1.2 > 1 30 37 18 49 31 54 21 46 47 36 15 41 13 24 56 48 25 45 59 38 19 7 52 43 40 53 50 20 23 35 39 12 26 14 28 34 51 6 22 10 33 57 44 32 58 16 11 42 55 5 29 2 27 9 8 3 4 17 > 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 17 0.28 18 0.41 19 0.2 2 -0.34 20 -0.15 22 0.12 23 0.57 24 -0.14 25 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.3 32 -0.14 33 -0.14 34 -0.15 35 0.18 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 -0.15 41 -0.15 5 -0.34 51 0.15 52 0.4 53 0.15 6 -0.34 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 8 -0.68 9 -0.57 > 10 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 18 cation 3 19 26 27 hydrophobe 5 10 13 14 15 16 rings 6 11 18 20 21 22 25 rings 6 24 29 30 32 33 34 rings 6 28 35 36 39 40 41 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7ADD00000001 > 151.9518 > 45.671 > 10675989 125 18261965123308394709 11093857 51 18196682729090668982 11578080 2 16629106887529064514 11828532 37 18114473335224021162 11991303 11 14996571745951216931 12156800 1 11825727193747892870 12608794 3 17970607783378582670 131258 38 16806152389365463314 13533116 47 17775574125952761588 1361 2 18342464733095655214 13811026 1 18413108351016878471 14725015 67 18187356628102579784 15183329 4 17894915135607278117 15274700 34 18049441736530690211 15849732 13 18041548235011599840 16728300 4 16663140977703597410 19315092 285 16844740716098971110 20028762 73 18334856147381124975 21781051 124 17168724015125352667 21814621 53 17774728563310106881 22149856 69 18129965454760777731 23559900 14 18338814402168309892 24771293 8 18409164424251409337 24893992 56 17676769860320586067 4093350 32 17846781771896417795 4340502 62 17561080345370925908 513532 50 18412264996013878410 57527293 21 18120628457952362560 57527358 35 17058946454667172800 57527452 28 17095511886897077944 59755656 215 18113336393435658493 > 775.31 16.4 3.83 2.39 25.2 0.14 0.14 0.78 -2.48 -1.67 0.52 -4.62 -0.78 1.12 > 1675.256 > 431.1 > 2 5 10 $$$$