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1.1366 0.643 -1.1151 1.1051 -1.3581 -1.7268 1.8318 2.4743 1.0585 1.2636 -1.188 -1.203 -0.1581 -1.8532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031362DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.2434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18341039775354047992 10864689 126 18265892454440933984 10940486 97 18260547823092991749 11135609 99 18272089345769057630 117089 54 17975140056440769347 12202916 173 18059851710959061669 12522641 68 17030202892977762276 12643181 29 18337668620556978380 1361 4 18267024032442287018 14420673 8 18410858737615580653 14444916 359 18339369548741115201 15001296 14 18334849512083966450 15230672 131 18263921047008944195 15347590 135 11887660811150956117 15352257 5 18272368625600579284 15419009 47 18409727357103719091 15439362 3 17761207714653811829 15484559 13 14141941908324333701 17492 89 18120373413602919725 17627616 140 18045499712172008514 17909252 39 17906738351227935385 19958102 18 18338793390855761124 23379529 103 18338237184217401889 23559900 14 18272358793777725089 23572383 38 18202289073997116230 249057 3 18334292042409165997 32027 91 18342452668527206753 3383291 50 18411419514901281547 354706 109 18200290161604390795 4073 2 18413665821061470232 437795 96 18272657826528007294 4435113 14 18273217487132000406 44880168 125 18130786828290416043 4625314 4 18411136914838642812 4874694 18 18341878676687367672 513202 73 18189908685418055363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.26 20.58 6.37 1.2 34.87 7.51 -0.14 11.87 0.87 -8.97 0.59 0.69 -0.41 2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1430.758 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.2 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 142 91 45 76 151 123 149 33 155 119 114 2 61 85 95 15 140 150 34 38 146 96 18 20 25 10 59 47 28 128 103 102 127 92 3 23 81 62 108 57 14 82 31 154 94 143 131 111 118 54 60 80 52 137 73 88 129 93 30 8 124 12 89 16 72 110 97 136 122 144 41 90 87 71 153 32 68 125 51 132 40 134 104 148 152 69 26 141 147 70 100 43 7 9 65 98 46 35 63 139 117 22 109 67 53 27 36 135 24 42 116 112 21 106 50 78 49 86 133 105 101 5 19 79 120 130 74 113 99 126 6 55 13 11 115 44 75 48 39 83 58 29 107 37 138 56 121 84 77 145 4 66 17 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.24 10 -0.2 11 0.36 12 0.12 13 -0.02 14 -0.11 15 0.62 16 0.12 17 -0.3 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 0.77 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.18 33 0.14 34 0.98 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 50 0.15 51 0.15 6 -0.9 7 0.33 8 -0.42 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 12 15 22 rings 5 7 10 17 18 21 rings 6 13 26 27 30 31 32 rings 6 16 19 23 24 25 28 rings 34 0 0 0 1 1 0 0 1 3