54657219 -OEChem-04192412403D 65 68 0 1 0 0 0 0 0999 V2000 1.0491 -1.7417 1.8183 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 0.7668 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 1.7471 -2.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 4.4680 -0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.4124 2.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -1.7912 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 3.5214 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.9894 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 0.2567 0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 2.3375 0.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0366 1.7498 -0.9279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3196 2.6695 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.5418 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 1.2149 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0944 1.0022 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 0.0980 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 3.4825 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 4.8267 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 2.1801 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -1.1670 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 1.3540 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 1.8223 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 0.1697 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 0.6260 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 -0.1969 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -3.2617 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -3.3182 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.8903 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -2.6598 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -4.0525 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 -0.9050 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -2.7357 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -4.1285 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 -3.4700 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2588 -2.1146 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 1.5543 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 2.5558 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 3.5719 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 2.8824 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 1.8392 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 0.6838 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 2.0975 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 0.8100 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.0026 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 0.4113 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 -0.1326 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 5.2155 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 5.5391 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 4.7303 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 2.4718 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -0.4653 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -1.7012 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -1.1288 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -3.4932 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -4.0216 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 0.9086 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -4.5702 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -0.8938 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9424 0.0106 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -2.2445 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -4.7005 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -3.5326 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 -3.0449 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0397 -2.0852 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7431 -2.1429 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54657219 > 1 > 1 130 21 26 127 141 48 145 133 51 126 96 75 129 113 135 98 124 4 84 125 72 122 20 147 50 61 57 119 87 121 118 111 7 123 132 58 68 65 45 27 38 80 114 137 150 108 146 107 29 62 47 88 128 142 19 70 13 116 54 92 77 144 30 35 63 83 79 81 76 71 105 23 60 69 99 49 103 139 94 11 16 101 97 82 149 28 112 95 37 140 34 91 43 40 52 89 12 42 131 25 106 117 64 59 110 24 115 93 102 55 10 100 67 2 39 32 90 74 44 104 109 78 33 136 134 148 22 56 14 15 120 138 36 18 46 53 143 8 86 31 6 17 41 73 66 85 3 9 5 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.57 29 0.18 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 56 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 034200C300000001 > 106.093 > 55.823 > 10675989 125 16754359039177117303 12156800 1 14712051173207529790 12422481 6 18335698381962767411 13122387 1 18268411465935291774 131258 38 17315627658788561154 13383661 66 17629506115501791342 1361 2 18338517576809509547 15328829 1 17417514905357768327 15927050 60 17691131851735405844 19301679 30 18334307461657620553 19319366 153 17823982436490677628 1979834 28 18341339941728029619 19930381 70 18412258419790635586 20028762 73 18056765544960358823 20764821 26 18051110778185829092 21585482 310 17023764423900377355 21792938 131 18195275271890677791 21792965 2 17255677496508384402 392239 28 18271237313581412383 42626532 9 17475811848580324995 445580 102 18267297625869231350 463206 1 18261959669010665043 5309563 4 18409448068307553553 6287921 2 18200028430566518335 86090 222 17894638088499406707 > 677.86 10.55 6.42 1.92 16.47 0.6 0.03 -5.67 -8.1 -2.73 1.73 0.1 -0.73 1.04 > 1436.002 > 374.9 > 2 5 10 $$$$