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-5.5593 -5.0968 -5.9997 -6.5015 1.2719 1.8271 0.384 2.6147 3.1325 3.7623 4.2165 -1.7184 0.622 4.8798 5.9887 0.923 0.8947 6.9624 8.0678 -3.8616 1.0644 -3.1174 8.5595 -5.44 -7.0258 -8.2118 -8.5062 0.1249 -1.2339 -0.198 2.609 -1.4257 -0.2833 0.2698 -0.5704 -1.036 1.7341 0.0654 -1.245 2.0967 -2.4924 -0.1908 -0.4385 3.444 3.91 -2.6857 -0.3841 4.3744 -0.6934 -0.421 -1.6315 -0.9308 -0.6587 -0.9134 -1.1959 -1.2233 0.4074 -0.3306 -1.3309 0.3358 -1.9675 -0.3038 -0.2177 1.3657 -3.3207 0.7862 3.7686 4.5949 -3.6567 0.4368 -0.7044 5.4298 -0.2295 -1.7819 -0.6449 -1.0891 -1.418 -1.6199 2.2013 -2.6312 0.0784 0.9162 -1.0984 1.1029 0.2515 0.2724 1.1282 -0.1118 0.9777 0.3418 -1.4465 -0.2177 0.1744 0.3734 -1.7454 0.5869 -0.9449 -0.5528 -0.715 -0.6588 1.6969 -1.1126 -0.3677 1.988 0.9558 -1.4431 1.5781 1.9196 -0.6685 -0.4854 -0.2735 1.6458 1.9239 -0.9123 -2.2453 -0.0956 0.6038 -2.7793 1.4265 -1.3812 -0.6838 -1.6872 -0.9246 2.5493 -1.6791 3.0187 1.2555 -0.1614 -1.8306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043326F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.1385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13758348994604657418 10299344 5 17561368366184283418 11331351 85 18129957666956597201 11386260 185 18042389392094157877 11497681 19 18130514020757993574 11607047 74 17769640233955737361 12166972 35 18201714089808854721 12516196 113 18334861614953575498 12788726 201 17968657104223271226 13540713 4 17533506887538292019 13673619 4 18130508540395035034 13726171 33 13552012353888494159 13782708 43 17988082159098355574 13911987 19 17821734909911489786 14068700 675 17989207044617210105 14347332 77 18191586346904434490 14556957 393 17896341146375054516 14840074 17 18343866598021457750 15021287 119 18339655486056886993 15183329 4 15791735191656451790 15198563 99 18115311060200259684 15320294 125 17131826595493983207 15849732 13 18273210915251626383 16994733 274 13551188887897229198 1813 80 18342188742970970644 18222031 100 18410004438502940002 18365409 1 17972880250697469845 21049683 271 17895206540158110348 21120745 212 18191311481392113232 21304303 172 18271250417437390913 21365058 113 18186524323522847213 21424621 283 11241972572957241486 21583282 1 18267872868757994148 21781051 124 13829857963159210148 21792961 116 17458343001142688898 23522609 53 17416714464591914880 23559900 14 17095517448758373573 23576562 1 18041839653233460751 249057 3 18334573581852272243 283562 15 18042692702504830640 397638 26 11527943452676963630 437815 12 18334294262331582541 497634 4 17916312645812429920 5219985 9 18410856538576539896 54076057 255 14345785046649355615 58260988 521 13470692559533300960 5969126 39 18337393734429481892 6698420 124 8430310252045069862 6823239 73 16370999759003893021 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 20.88 3.8 1.82 3.31 6.35 -0.22 -23 -8.18 3.63 -1.29 -2.72 -0.17 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.627 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 72 39 80 63 77 3 49 60 7 68 54 70 51 59 78 74 56 10 76 66 52 57 79 43 22 46 61 11 82 65 75 27 8 58 73 81 84 19 15 62 34 40 24 64 55 47 67 53 45 6 30 25 36 2 32 16 31 69 9 37 38 14 48 17 26 29 20 18 4 41 28 71 13 42 35 83 50 12 5 23 44 21 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.17 11 0.57 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.54 3 -0.55 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.8 50 0.37 51 0.37 7 0.2 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 4 6 7 8 9 hydrophobe 6 12 14 15 19 20 24 rings 6 16 22 23 25 26 27 rings 6 4 10 13 17 18 21 rings 28 1 0 1 0 0 0 0 1 10