70029275 -OEChem-04252406233D 76 80 0 1 0 0 0 0 0999 V2000 -4.0225 0.1538 -4.3075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 0.0266 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -0.7255 -2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 1.8002 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 1.3390 2.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 1.1654 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 4.6579 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -2.5202 0.3314 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4722 -1.0430 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -1.3638 -0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0855 -2.1663 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -3.3540 1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 -3.7098 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 -1.4432 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -0.3861 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1581 -1.4576 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 0.3557 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0702 0.0864 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -1.8484 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -0.6597 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 0.4619 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 -0.4698 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -1.0382 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -4.6259 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -2.4795 3.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -2.5624 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 1.8692 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -2.5415 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 0.1228 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3954 0.7752 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 2.5503 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -1.9307 -2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -0.6000 -2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 2.5798 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 3.9366 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 3.9675 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 4.6478 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 2.6105 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 3.8191 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -1.7693 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.0990 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.6248 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -4.4144 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -4.2998 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -2.4732 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -0.7820 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -0.8354 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 -2.3781 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 -1.7082 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 0.1094 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 0.9446 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -0.7199 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 -0.3439 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -1.5510 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 1.3766 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 0.6834 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -4.3843 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -5.2184 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -5.2589 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 -2.9518 3.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -2.3269 3.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 -1.4843 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -3.1071 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -2.4174 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -1.5520 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -3.5995 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.1672 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -2.5168 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 2.0758 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 4.5182 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 5.7275 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 2.1008 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3783 1.9942 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 2.9036 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 3.5259 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 4.4123 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 31 1 0 0 0 0 4 38 1 0 0 0 0 5 30 1 0 0 0 0 5 72 1 0 0 0 0 6 30 2 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 30 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 1 0 0 0 0 17 27 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 29 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 28 66 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 70029275 > 1.2 > 1 120 81 116 73 130 124 88 29 22 60 78 126 66 86 119 63 110 33 106 70 79 103 14 34 53 69 25 92 76 90 64 95 82 83 62 16 89 47 44 20 105 30 21 131 72 50 49 42 100 7 87 91 108 123 52 27 43 17 71 57 40 15 67 98 107 85 84 114 109 59 65 75 117 19 54 128 41 121 97 28 74 127 111 31 99 8 24 11 68 93 125 10 118 115 39 37 112 18 58 80 77 13 26 56 94 55 35 36 2 32 122 12 48 4 129 9 46 96 38 113 102 3 101 5 104 23 51 45 6 61 > 40 1 -0.18 10 0.28 11 0.37 13 0.37 14 0.06 15 0.06 16 0.3 17 0.57 19 0.1 2 -0.56 20 0.3 22 -0.14 23 0.57 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 0.08 32 -0.15 33 0.18 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 5 -0.65 6 -0.57 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.5 8 -0.84 9 -0.66 > 10 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 5 6 30 anion 4 12 24 25 26 hydrophobe 6 19 22 28 29 32 33 rings 6 27 31 34 35 36 37 rings 6 4 7 31 35 38 39 rings 6 9 15 16 18 20 21 rings 7 2 8 10 11 17 19 22 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 042C8FDB00000001 > 135.0889 > 71.162 > 10074138 170 18335706000817350467 10816530 145 17967821569585323303 11115154 58 17986364855321940701 11488393 25 17541935833507333295 12293681 160 18046313441328916119 12422481 6 17845392074871180842 12788726 201 18266156384223286503 131258 38 16309410795183073371 13782708 43 17989208145284411566 140371 6 18410851109595336318 15131766 46 16446485655777108332 15274700 242 18190732030163128747 15276724 80 17846207826852859381 15361156 5 18272934947003510652 15968369 153 18130509729230927489 16114785 44 18131073701850788803 19319366 153 17832705673513268761 21639891 77 17969216901380825471 3380486 145 17983283022096062470 3418910 222 18116726308318158652 3552219 110 17390263581580862494 376196 1 17479472140136975241 4408954 64 17538608608659564667 469060 322 16805899462656683207 508706 21 18413102849812560280 5252454 2 18125156035817780048 57527306 92 18272928298873560549 57527585 103 18188208809801423609 9658208 31 18122928438081101590 > 759.29 13.07 6.12 3.3 31.53 4.08 -1.74 -1.81 1.34 -10.86 4.29 -4.32 -0.93 0.62 > 1620.354 > 419.1 > 2 5 10 $$$$