22175537 -OEChem-05052413183D 86 89 0 1 0 0 0 0 0999 V2000 -0.8406 2.0012 4.6602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 0.1672 -1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 0.3053 -3.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 -2.1986 -0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -2.8757 -1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9595 1.0705 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5321 0.0682 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 2.0627 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 4.7783 -0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -1.9587 -2.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 -1.0693 -2.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -2.0775 0.7333 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 -1.0489 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 0.1717 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -1.8897 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7758 -0.2468 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 -2.2652 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 -0.6170 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -2.8127 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -1.1917 -0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9183 -3.1484 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -1.6282 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -0.7068 -2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -2.1135 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 0.6845 -0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6427 -1.0638 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 0.2724 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -2.5344 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 -1.5571 2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -3.9684 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7756 0.1806 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 2.1772 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.3961 3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 1.1998 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.4524 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 0.8397 3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 2.7932 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.9265 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 4.1622 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 4.2955 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 -1.9327 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 4.9134 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 -1.5961 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 2.4418 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 4.8381 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -1.6690 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 0.7399 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 0.8504 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -1.3232 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 -2.8013 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 0.6428 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4347 -0.8442 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.8312 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -2.9190 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -1.4895 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -0.0084 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -1.2618 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -4.0299 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 -3.4964 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -2.6839 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 -1.5182 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.2382 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -3.4222 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -1.6884 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -1.3685 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -0.6538 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -1.6773 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -4.1850 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -3.7348 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -4.8841 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -2.3988 3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 2.2253 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -0.7484 4.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 2.4709 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7691 1.6089 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 4.8811 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 5.9806 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5347 -1.3875 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 -0.7058 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -2.4432 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 1.5416 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 3.1248 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 2.8929 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 5.3434 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 3.8310 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 5.4103 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M END > 22175537 > 1.4 > 4 117 111 19 11 80 92 63 128 110 102 40 61 45 100 87 116 33 31 35 60 109 132 56 27 119 28 14 85 134 118 23 77 91 3 88 62 98 32 123 129 57 93 126 121 74 37 50 95 105 58 76 41 26 59 124 103 125 44 55 122 84 29 115 16 127 73 51 13 89 12 36 34 71 15 24 96 108 113 25 90 42 86 68 53 20 107 64 70 47 75 69 81 114 9 48 112 79 106 130 49 67 120 46 17 66 30 1 43 94 54 5 104 2 39 133 8 97 131 21 65 83 78 18 52 38 101 82 22 99 7 10 6 72 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 > 15 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings > 45 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 01525F3100000004 > 155.6074 > 71.13 > 10675989 125 18267866275524596028 12156800 1 15697183788784610794 15840311 113 17632571656666455379 16992787 43 18335146414403746076 21927370 108 18192702346452912602 3552219 110 18129934586487923714 42626532 9 17755837759327898347 437795 51 17967818257791219398 469060 322 18197789812603342306 46939830 39 18202566146943546057 5081480 168 18340753893060461743 59444896 2 17915767390296320536 6703917 75 17539136464050074645 > 865.16 14.74 5.95 3.86 25.8 7.48 -3.54 -6.06 4.16 -10.75 1.36 0.62 -0.21 -1.47 > 1817.372 > 486.3 > 2 5 10 $$$$