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-0.1845 1.465 1.6668 1.2972 1.3265 -0.1079 -1.1052 0.6651 0.6261 -0.6944 -1.5595 3.9421 -0.942 -1.7739 -3.0434 -3.0823 0.5839 -1.2301 1.4313 -1.4078 0.1342 -1.6857 0.6943 -2.1624 4.2661 4.7264 4.1131 5.0127 4.5093 5.1339 0.4052 -1.1806 -0.9521 -2.7383 -1.1466 -1.8772 -0.7924 0.4332 -1.0864 -2.4965 -3.2099 -1.9666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF870D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 171.288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18194946656054182200 10290309 65 17908719331705256735 10940486 97 18261967245433417076 11093857 51 17256498848218560649 11115154 58 17971737021155567719 11578080 2 17988637523564844960 117089 54 17906740550062319126 12633046 712 17846777395599154208 12660671 118 16598427915075527249 12788726 201 18041264505557003393 13383668 90 17825126817478590158 13636023 51 17487042617001794105 13690498 29 18336839627681627134 14040221 310 18115326518446673982 14114206 34 17022903441385470102 14725015 67 18129942398390584014 14790565 3 17025722451829595488 14856354 85 17097244686224498768 15297060 5 17908701731056040065 15361156 5 18115042852667351332 16096371 109 10012825269003390839 18603816 31 18118681020701001062 21033650 10 18113900408134956400 244849 19 17559367263421450384 3383291 50 18268431226615681541 376196 1 14112218909279967321 4015057 19 16700869632542144152 4394409 98 17619624683953908482 59444896 2 12334185633668395569 6677587 24 16320292722282877423 6700243 42 18339346569648035011 70251023 43 18049441749388776273 9831232 110 17262148642055062495 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 12.11 7.93 3.37 20.82 2.5 -4.3 14.93 5.53 -14.18 8.04 0.63 -0.63 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1759.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 101 38 5 79 66 24 70 100 88 95 39 104 48 32 27 44 22 103 94 57 54 51 64 75 65 36 93 29 26 53 8 89 69 33 99 90 98 55 106 19 12 97 78 83 85 31 84 23 1 91 63 41 77 6 61 67 17 43 107 72 56 37 102 74 35 62 21 7 68 87 82 25 59 16 45 76 11 47 10 80 4 42 52 13 86 20 34 71 58 60 14 28 50 92 18 30 49 105 96 40 15 81 73 9 46 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.23 11 -0.14 12 0.27 13 0.29 14 -0.14 15 0.08 16 -0.14 17 0.06 18 0.08 19 0.27 2 -0.56 20 0.27 21 0.08 22 -0.14 23 -0.15 24 0.28 25 0.28 26 0.66 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 -0.15 35 -0.15 36 0.1 37 0.28 38 0.28 39 0.37 4 -0.36 40 0.37 41 0.37 42 0.37 5 -0.57 55 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.84 8 -0.84 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 6 1 13 14 15 17 26 rings 6 11 14 15 18 21 23 rings 6 16 27 28 31 32 33 rings 6 2 6 19 20 24 25 rings 6 22 29 30 34 35 36 rings 42 2 0 2 0 0 0 0 1 1