70035565 -OEChem-04272401173D 85 87 0 1 0 0 0 0 0999 V2000 -0.0436 1.1782 -5.3957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -0.5962 0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -0.6422 1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -2.9577 1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 2.3243 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 -3.9202 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 4.8763 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 -0.3186 3.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.0595 3.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 -0.6625 2.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -1.7509 -0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -1.5964 1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -0.8803 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -2.1024 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -1.9794 0.5076 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2338 -0.0460 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -0.9872 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 0.2408 -0.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8898 -1.3982 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -0.0057 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -2.2683 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -0.1342 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -2.7084 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 1.6500 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.1035 -2.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 0.5155 -2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -2.8393 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 -1.4269 1.0458 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6780 -0.4424 -4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -0.7186 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 0.3634 -4.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.6257 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -1.2667 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 1.9627 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 3.9140 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 0.0195 2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 3.2511 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -2.7249 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -0.4607 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -0.7891 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 4.2268 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 -0.7191 3.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 3.0717 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 6.1666 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -2.7643 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -2.7260 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -2.2266 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.0486 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 0.9785 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 0.1724 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -1.9184 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -0.5736 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 -2.1080 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -0.5048 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 0.7599 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 0.6389 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -2.2038 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -3.7323 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -1.8461 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.1649 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8142 -2.4306 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 0.3346 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -0.6997 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -0.6023 -5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -0.7588 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.2576 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 1.2517 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 3.4983 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 -2.8111 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -3.1228 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -3.3758 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 -0.4204 -3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 0.5632 -2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -0.9025 -3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 5.2059 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -0.7744 3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 -0.1832 4.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -1.7208 4.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 2.4721 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 3.3013 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 3.9902 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.1065 3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 6.8047 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 6.6242 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 6.1368 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 21 2 0 0 0 0 5 32 1 0 0 0 0 5 43 1 0 0 0 0 6 27 2 0 0 0 0 7 35 1 0 0 0 0 7 44 1 0 0 0 0 8 40 1 0 0 0 0 8 82 1 0 0 0 0 9 36 2 0 0 0 0 10 40 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 32 2 0 0 0 0 24 34 1 0 0 0 0 25 29 2 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 70035565 > 1.4 > 5 6 20 9 14 17 10 12 13 11 3 8 19 1 16 18 4 2 7 15 > 45 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.34 16 0.28 17 0.12 18 0.57 2 -0.56 21 0.57 22 -0.14 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 0.57 28 0.36 29 -0.15 3 -0.43 31 0.18 32 0.08 34 -0.15 35 0.08 36 0.66 37 -0.15 4 -0.57 40 0.66 41 -0.15 42 0.06 43 0.28 44 0.28 5 -0.36 59 0.15 6 -0.57 60 0.15 64 0.15 65 0.37 67 0.15 68 0.15 7 -0.36 75 0.15 8 -0.65 82 0.5 9 -0.57 > 15.8 > 15 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 33 38 39 hydrophobe 3 8 10 40 anion 6 17 22 25 26 29 31 rings 6 24 32 34 35 37 41 rings 7 2 11 15 17 18 21 22 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CA86D00000005 > 174.5995 > 76.202 > 11377469 6 17604735303426878534 12422481 6 17775284971332153296 12788726 201 17904807390024256007 14040222 75 17981346495137649945 15219462 58 18124021348281158430 19315092 285 17603586335767881072 19319366 153 17972323902592772465 20764821 26 18263658388600020113 3552219 110 17749395884331327200 392239 28 18338502119269911266 469060 322 17771876541568931286 57527293 21 17560804282053418046 > 844.58 10.44 5.41 4.75 0.76 9.54 -4.23 -6.69 7.79 -3.67 2.65 1.69 -0.92 1.27 > 1759.789 > 478.6 > 2 5 10 $$$$