4369759 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 15 16 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 8 10 7 14 9 10 14 20 12 15 34 8 9 26 11 27 28 29 17 30 12 31 14 15 16 32 33 19 18 35 36 21 22 20 37 38 20 39 23 40 24 41 25 42 25 43 44 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 2 8 9 26 3 1 8 1 7 11 27 3 1 10 1 3 17 30 3 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 -1.5166 -0.4433 -3.0026 0.9676 5.2472 2.5246 -0.6133 -0.4325 -2.0129 -2.7763 0.8235 1.3673 4.3985 0.6355 3.5782 5.8078 -3.8627 5.7775 3.881 5.0048 -5.0514 -3.6834 -6.0559 -4.6882 -5.8744 0.1321 -0.3727 -2.1335 -2.2074 -2.8181 1.2701 3.8746 4.4842 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2012.11.26 10 15 14548736231150819835 10319926 262 17131565937500945312 10429389 16 13840814458674690178 10447042 23 17676486151422739402 10753850 27 18334294283991139163 10794284 68 14688041240760445332 12166972 35 17968099758737895183 12422481 6 17560534936301539455 12596602 18 15841554089181007251 12633257 1 15267340751634479591 12892183 10 13254260271553817051 13533116 47 18337956800115048240 13583140 156 16987713485871035076 13782708 43 18127977408809858606 13828863 39 14548442704585196906 13885169 86 10447634825149735867 13911987 19 16660939806885704034 14251752 14 18114457886727121813 14341114 328 13326857751112084775 14556957 393 17241630354756367462 14848178 5 18411978070137873007 14950920 106 16702026314273959586 15003188 33 14996278085762221158 15163728 17 10665223735538036745 15183329 4 15357690868920766982 15188451 53 18341043043476110778 17349148 13 18261683613918548442 1813 80 18335421278919476684 18222031 100 18260551125874524598 20028762 73 18272371983780494566 20567600 234 13758076320527320555 20621476 91 17846487158245457787 2132832 1 18335426776330442077 21585480 29 16844148237929295070 21756936 100 10735865184400529628 221357 26 16588018039652378879 23389318 12 17385446489378003266 23402539 116 18187088308330900952 23559900 14 17895764035270885904 25147074 1 18265076719624093581 2637199 183 11530754916667221413 2838139 119 11025786622278594743 3004659 81 18336272326662733839 3009799 131 17458336472691931332 312425 54 17274553043932619499 351380 3 18409453587187853227 3729539 64 16805597054056767571 397830 11 17489862739662036386 4098825 35 15864346905637865939 46194498 28 13986102967179624948 463206 1 18270684293835570327 5104073 3 17203329949476967842 559249 180 18342181047207253571 56616090 89 18411698785684212520 57527293 21 16272203106961096444 59682541 52 15647318745784248379 6443934 186 17631726205423600400 7471813 234 18409735096645784141 76465 3 18343304785980739653 7970288 3 18270963552656778527 8863177 126 17488471784892760382 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.16 14.96 2.53 1.78 1.78 0.91 -0.21 -14.15 2.76 -1.78 -0.59 1.58 0.29 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1043.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 161 141 125 119 99 157 71 180 189 43 110 92 23 147 35 18 57 174 75 73 11 45 188 193 7 173 97 153 76 177 186 62 33 34 127 118 187 185 183 128 107 89 56 166 158 78 86 94 83 164 31 126 192 88 168 77 44 2 182 163 165 181 108 149 55 98 135 93 26 46 156 81 106 109 79 145 38 111 69 10 25 112 190 66 72 61 52 30 136 162 29 154 4 54 152 28 191 15 40 84 113 39 148 96 130 151 100 170 123 6 91 159 42 49 41 67 143 129 3 184 179 12 160 117 64 116 82 59 32 150 37 74 70 138 137 9 140 24 176 48 139 95 50 87 142 27 60 51 22 53 144 8 16 133 124 194 58 103 65 19 20 85 134 122 14 169 90 17 175 120 172 131 21 101 102 114 167 13 171 121 115 36 63 80 155 146 105 104 47 5 132 178 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 0.7 11 -0.29 12 0.11 13 0.14 14 0.71 15 -0.04 17 -0.14 18 0.06 19 -0.14 2 -0.43 20 0.49 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.56 31 0.15 34 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.6 7 0.28 8 0.42 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 1 3 7 8 9 10 rings 6 13 15 16 18 19 20 rings 6 17 21 22 23 24 25 rings 6 2 7 8 11 12 14 rings 25 3 0 3 0 0 0 0 1 8