54654969 -OEChem-05102413373D 67 70 0 1 0 0 0 0 0999 V2000 2.3529 -4.7395 -0.4737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 0.0098 0.8555 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 0.8478 -0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 2.4334 1.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 2.5483 -2.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 0.3961 1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3360 -1.2431 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 0.2408 2.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5275 -0.2900 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 0.8151 -1.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0012 0.3279 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 1.3221 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4814 0.0148 -0.6821 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4413 0.8411 0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0728 -1.3675 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -1.3516 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 -0.4567 -0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0137 2.3022 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 -0.3085 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 1.7633 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 0.7789 -3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 1.8160 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 2.1390 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 0.1753 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 1.5525 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 2.1850 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 1.5975 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 1.9153 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 0.7757 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7603 -0.3899 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -1.3287 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -2.1108 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -1.6017 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9984 -2.3500 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -3.1654 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -2.6564 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.4382 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -0.1956 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 0.3739 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -1.8599 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -1.9991 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -0.9991 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -2.3749 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -0.8922 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 2.8705 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 2.8164 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1863 -1.2769 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 0.4011 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 1.1137 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 1.4378 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -0.2367 -3.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 1.3025 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 2.4400 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2315 0.1072 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 1.9939 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7805 1.3123 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 1.4720 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 1.4692 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5476 -0.0100 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0391 -0.9577 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -1.9103 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -1.0128 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4209 -2.9680 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8131 -2.0077 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2913 -2.9565 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 -3.7653 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.8575 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 20 2 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 7 34 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 54 1 0 0 0 0 12 27 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 M END > 54654969 > 1.2 > 1 11 123 99 36 121 111 76 57 122 88 45 118 116 117 26 49 132 47 125 77 4 94 86 107 89 33 129 128 54 104 73 82 102 43 115 7 65 105 2 29 93 109 56 53 35 79 48 78 84 55 80 95 74 113 41 64 110 50 13 120 75 61 44 103 90 52 119 9 112 60 100 108 21 87 6 85 34 101 19 40 15 18 71 16 130 32 63 131 92 23 14 114 96 8 17 81 5 51 68 127 12 66 37 98 27 59 62 38 3 106 46 69 20 42 28 72 70 10 97 124 58 31 24 39 83 126 67 22 91 30 25 > 44 1 -0.18 10 -0.66 11 -0.73 12 -0.76 13 0.3 14 0.28 17 0.28 18 0.28 19 0.06 2 1.45 20 0.54 21 0.3 22 0.09 23 0.08 24 0.57 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.3 3 -0.56 30 0.28 31 -0.01 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.15 37 0.18 4 -0.36 5 -0.57 52 0.15 53 0.15 54 0.37 55 0.15 58 0.42 6 -0.57 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.56 8 -0.65 9 -0.65 > 10.4 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 22 23 25 26 27 28 rings 6 3 13 14 15 16 17 rings 6 31 32 33 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0341F7F900000001 > 104.9422 > 60.921 > 11456790 92 17632583764675077265 11534866 41 17967533467358947259 117089 54 17698452031472279974 12128747 34 18339919295110733869 12522641 24 18272650169159532795 12677640 9 18056186114991024207 12717326 120 16589450764045356683 12778500 126 18060136535635696672 13165053 68 18200027499650891303 13533116 47 18343580724549245120 13560911 43 17632302293993743361 1361 2 18412822456777750866 13617811 41 15574715785747457863 14675020 138 15985111799518292045 15392192 104 18262241152397754065 15721738 202 18342454799363300810 16090146 7 12974171714102119180 19301679 30 18114460085059833309 20554085 129 13830130585575120013 20578428 11 15358558469452010223 21049683 118 12822715108403963092 21421861 104 18272083894933156796 21792938 131 17631190614817959302 25269216 80 16950850210601973525 394071 54 18271806783058189230 4112364 45 17489581299034612001 437795 51 18260831488450022507 463206 1 18269544096071782802 86090 222 18114466682171804962 9831232 110 18040997320010274255 > 711.13 22.45 3.95 1.96 59.69 3.82 -0.89 11.47 12.26 -5.27 -0.13 -0.41 -0.9 1.07 > 1484.489 > 402.6 > 2 5 10 $$$$