70029204 -OEChem-05102418103D 72 76 0 1 0 0 0 0 0999 V2000 2.7704 -0.4080 -4.8058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -0.3982 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 -0.4592 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 2.5583 1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6024 -1.1645 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 0.8953 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -1.1758 1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -3.9243 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -0.2124 0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.4861 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5990 -1.0817 0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6165 -1.3546 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 0.2773 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5435 -0.1013 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 3.6927 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 0.8663 0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4569 3.7812 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 0.7585 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -0.0304 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -0.4323 0.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2058 2.0316 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 1.7641 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.3464 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 2.9161 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 5.0966 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 2.9439 2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 -0.3197 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 -1.8783 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 2.4729 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -0.3045 -2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 -2.2076 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -2.8866 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 1.8046 -3.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 0.4184 -3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -3.5407 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -4.2206 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -4.5496 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -1.6422 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -2.8178 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 -1.9885 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6284 -1.5421 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -2.2229 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 1.3550 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -0.2372 2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1547 0.6950 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -0.2706 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 1.0833 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 4.4007 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 4.3520 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 1.7542 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 0.2604 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 0.0645 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 3.3558 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 2.9576 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.8521 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 5.0463 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 5.6835 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 5.6449 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 3.4390 3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 2.9199 3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 1.9042 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 3.5556 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -1.3894 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.6585 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 2.3829 -4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0029 -0.6845 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -5.0036 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -5.5901 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -1.9109 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 -0.8123 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 -2.5605 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -3.1425 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 66 1 0 0 0 0 6 27 2 0 0 0 0 7 31 1 0 0 0 0 7 38 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 20 52 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 70029204 > 1 > 1 58 85 51 55 76 109 65 71 106 42 99 33 5 115 98 91 105 123 46 125 102 130 44 97 66 117 69 75 124 112 50 62 104 72 68 128 57 118 45 86 28 64 122 15 111 24 121 59 26 103 7 120 94 39 114 101 18 93 84 56 37 79 74 119 70 53 11 127 9 107 82 67 19 49 35 6 31 73 41 14 61 87 96 36 116 100 83 126 80 60 43 108 129 48 32 54 47 110 89 88 20 40 90 29 113 63 10 22 77 78 95 12 34 30 13 3 17 81 38 27 92 52 25 8 16 2 21 23 4 > 40 1 -0.18 10 -0.48 11 0.36 13 0.3 16 0.34 17 0.3 18 0.06 19 0.57 2 -0.56 20 0.57 21 0.57 22 0.12 23 -0.14 27 0.66 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.18 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 5 -0.65 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.5 67 0.15 68 0.15 7 -0.36 8 -0.36 9 -0.66 > 9.6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 27 anion 4 15 24 25 26 hydrophobe 5 9 11 12 13 14 rings 6 22 23 29 30 33 34 rings 6 28 31 32 35 36 37 rings 6 7 8 31 35 38 39 rings 7 2 10 16 20 21 22 23 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042C8F9400000001 > 135.2235 > 71.164 > 10169797 241 18342469157512804045 10305334 12 17982444099868285024 11552529 35 17399514525147182426 11763715 3 17981626870111830370 12166972 35 17968104070690323018 131258 43 18052838965821201078 133893 2 16520518909438825774 13782708 43 17313681399391785419 14674994 50 17251461989662790789 14955137 171 18410577245306637146 15927050 60 18053097621435590170 19315092 285 18059844100519423649 19319366 153 18127124397775286701 21421861 104 18272942617445791025 21716022 299 17974040295382669550 23559900 14 17603864490723913251 3380486 145 17906460930510578136 376196 1 17413874558821942792 44280117 145 17332268402725821358 44802255 64 15726488119076156430 57527452 28 17968390009166130870 6669772 16 18197494232843196808 > 753.42 12.95 5.91 3.3 32.8 0.33 -4.39 4.67 2.76 -11.22 3.5 -3.16 -1.12 -1.11 > 1621.928 > 414.4 > 2 5 10 $$$$