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-3.4202 0.3821 1.395 -0.5214 0.4414 0.0327 1.4226 0.8358 -1.9429 1.0599 0.6934 0.2148 0.6684 -2.8814 0.746 0.0083 1.6777 0.6291 -0.1369 1.9486 1.2726 -0.7257 0.9143 1.1519 -0.9625 3.1813 1.9043 3.7746 -0.9688 3.1439 -1.7191 -1.7315 -2.4818 -2.488 -2.9256 -3.7156 0.7715 -2.5538 -0.5775 -0.4499 -0.6509 0.9318 1.6791 2.3563 1.5847 -0.0255 -2.3093 -1.9713 1.6177 1.7483 0.6486 -0.8784 1.7135 -2.7185 -3.9176 -2.7892 2.7291 1.5441 -0.7025 -0.8445 -1.0319 1.9637 0.3813 0.4957 2.1998 0.5429 1.0333 3.7574 1.4243 -0.0586 4.7392 -1.7217 -3.07 -3.1034 -3.401 -4.7779 -3.5772 1.6514 1.0753 0.4096 -2.4476 -2.1995 -3.6154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 041B988000000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 157.8777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18046356232141320874 11331351 85 18129390461317793675 11377469 6 18194978550502856483 12788726 201 17676756622508401289 13782708 43 18272089457169402698 14068700 675 17987511696888288179 14674994 50 18413668024580269861 14856354 85 17314822696049093298 15198563 99 18262780961130591597 15439362 3 17320694964678851676 20587220 17 17263298233254516305 21033648 144 18268711619540351174 21927370 108 18115319997953440467 25019877 29 17773620243036463025 376196 1 17031336472274942685 4409770 3 18187646843016283537 5080951 261 18342171146311007022 6700243 42 18122379880642393430 9981440 41 17826781543597139105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 906.32 17.74 7.41 3.99 61.32 4.74 -0.33 -14.64 0.67 -14.86 -6.83 -7.68 0.48 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1899.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 510.5 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 5 47 68 73 37 72 71 46 45 16 64 57 24 40 63 19 58 25 43 70 48 33 38 55 49 17 53 74 54 56 50 3 60 65 69 61 66 23 22 62 67 12 42 10 59 31 28 9 39 21 51 26 29 52 30 18 35 36 41 13 6 8 34 32 44 11 14 2 27 15 20 7 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 13 0.3 17 0.3 19 0.06 2 -0.56 20 0.57 21 0.06 22 0.34 25 0.66 26 0.3 27 0.57 28 0.57 29 0.12 3 -0.57 30 -0.14 31 0.28 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.18 4 -0.65 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.66 45 0.06 46 0.28 47 0.28 5 -0.57 6 -0.57 7 -0.43 77 0.15 78 0.15 79 0.5 8 -0.36 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 16 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 24 32 33 hydrophobe 3 4 5 25 anion 6 11 13 14 15 16 17 rings 6 29 30 35 36 37 39 rings 6 34 38 40 41 42 43 rings 7 2 12 22 27 28 29 30 rings 47 4 2 2 0 0 0 0 1 2