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1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 4.1718 -6.0652 -8.0084 7.5903 6.9506 -2.6335 1.0258 3.7944 2.3938 2.9629 0.0732 -0.823 -0.7742 -1.7822 -1.83 -3.6263 -4.7908 2.1778 3.5265 -4.8945 -5.7664 4.4214 2.8468 4.5731 4.0862 -5.9739 5.1842 3.5496 -6.8457 -6.9496 5.5986 4.9577 6.4513 6.1302 -8.1645 -4.9945 -8.0683 -9.4962 -5.5299 7.8432 6.7077 0.6133 -1.3216 -0.1318 -0.2335 -1.3773 -2.4025 -1.2607 -1.301 -2.4673 -4.042 -3.1772 0.8404 -4.138 -5.6979 5.3723 3.9033 2.0169 2.4354 2.8218 4.3034 5.9475 5.6664 -7.6004 5.8079 4.7228 -7.3659 -4.5421 -4.2289 -9.5479 -9.652 -10.327 -7.0839 -8.2197 -8.809 -5.9793 -6.3163 -4.7323 8.7897 7.9798 7.0756 7.446 6.8159 5.7073 4.8807 -0.4921 0.5086 -0.1487 -2.8522 -1.5387 -1.4519 2.1091 0.3309 -1.9261 -0.5842 0.1046 -1.3898 -2.3023 -0.86 -2.4134 -1.6354 -0.9935 0.7365 -1.4167 -1.1341 -0.1232 3.0496 2.6452 -1.4869 -0.6969 3.9863 4.3697 -0.414 -0.1955 0.3245 -2.3783 -0.5881 -1.9409 1.8487 0.2163 2.8011 1.9767 0.9627 1.2551 -3.1435 0.1747 -0.6944 -1.9939 0.581 0.9106 -2.7721 -3.1113 -1.5858 -0.2621 -3.1094 -3.0534 -2.4461 -1.8156 -1.2998 1.9555 2.7757 3.2168 2.6398 5.1106 4.2519 3.8668 4.4435 -0.0407 1.3878 -3.4417 2.1233 0.9335 -0.5004 1.2885 2.9951 1.7155 2.7217 3.8396 2.5505 0.2661 1.6641 1.5171 1.4245 1.6152 1.8177 -3.8795 -2.2413 -3.5682 0.9356 -2.5746 -0.8577 -1.8317 -1.8128 1.8314 1.8066 0.6619 1.243 0.6194 2.4722 1.4411 3.4591 2.7531 0.8062 1.2078 0.6551 1.196 0.6389 -0.7186 1.5167 0.0082 0.0538 1.7867 0.0252 -1.2308 1.397 -0.2427 1.0046 -0.3691 -0.6161 -0.596 -1.2293 -1.2191 -0.3947 -3.196 -1.5768 0.3293 -4.3993 -1.7959 -3.1877 3.0526 4.1093 4.1114 0.6494 1.9407 3.5266 2.2259 0.1747 0.1455 1.9502 0.4359 1.7438 -1.3898 2.5887 2.0821 2.6455 0.7512 -0.8759 -0.5882 -1.0307 0.6186 2.2668 1.6905 -0.6066 -0.5971 0.308 -2.4997 -3.5124 1.1788 0.6982 -0.3357 -2.0489 -1.2669 -2.344 -5.1148 -4.1046 -4.9018 -2.3199 -0.7704 -2.3381 -3.5177 -3.798 -3.3186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04198DFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 156.5814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.089 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11017883 126 17703514328808017502 11386260 185 18341897398307528952 13726171 33 14780416555702060962 13782708 43 10807395021367971289 15082195 135 18342742940155803960 15183329 4 18413109437992056699 15320295 40 12535335776481151699 15406563 190 15502923127046610157 15530120 55 17772739701267474813 19053607 189 16154532200309771911 19304144 158 17980474882283176850 19304671 126 18409161130317214841 21033648 29 17458906049563658627 21223535 225 18337671914981855433 23569914 152 18124596384009020802 3918712 181 16298655149354797127 44249763 50 17896304991319452051 44880568 143 18336545031743357667 58902169 19 17846233119551301211 5911458 16 14635161126481124726 6201320 82 16734701734546908340 6712543 237 9511468853395070431 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.51 28.25 4.41 3.45 28.16 5.14 2.28 8.53 19.45 -6.86 -0.9 1.57 -1.07 7.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1675.285 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 42 62 13 57 63 14 68 54 32 39 76 47 66 61 18 72 37 69 80 43 48 79 49 74 25 46 34 56 64 71 55 36 31 27 23 9 29 52 22 58 44 73 41 40 35 51 78 19 50 28 33 30 10 75 65 7 21 38 16 4 5 60 24 45 20 26 67 15 11 3 6 12 53 77 70 2 17 8 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.08 27 0.28 28 0.28 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.28 36 0.28 4 -0.36 40 0.28 41 0.28 5 -0.36 53 0.4 54 0.15 55 0.15 6 -0.81 64 0.15 65 0.15 66 0.15 7 -0.87 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 35 37 38 hydrophobe 4 7 9 10 18 cation 6 1 8 23 24 27 28 rings 6 17 20 21 26 29 30 rings 6 22 25 31 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings 41 0 0 0 0 0 0 0 1 4