24762014 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 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 18 37 19 38 22 23 24 8 16 33 9 17 34 24 35 24 36 12 14 16 13 15 17 18 25 19 26 20 27 21 28 29 30 22 23 22 31 23 32 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 10 12 14 16 6 29 1 1 11 13 15 17 7 30 1 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 6.709 -6.7092 8.2176 -8.2187 0.0003 2.3678 -2.3674 1.1451 -1.1451 4.4908 -4.4905 4.9991 -4.9991 5.3229 -5.3225 3.2677 -3.2675 6.2238 -6.224 6.5512 -6.5512 7.0933 -7.0935 0.0002 4.3923 -4.3921 4.9399 -4.9393 2.8914 -2.891 7.1788 -7.179 2.5782 -2.5779 1.1469 -1.1471 7.6053 -7.6056 2.3673 2.3672 0.3066 0.306 0.9497 -0.0703 -0.07 -0.5243 -0.5242 -0.5976 -0.5974 0.7604 0.7606 -1.6255 -1.6253 -0.8982 -0.8979 1.0823 1.0823 -1.3414 -1.3413 0.0401 0.04 0.0506 1.5403 1.5404 -2.6379 -2.6376 -1.9146 -1.9144 -2.1008 -2.1008 0.9035 0.9037 -1.2453 -1.2452 2.3721 2.3719 0.1353 0.1351 1.2794 1.2769 -0.1605 -1.1078 -1.107 -1.5362 -1.5357 -0.0799 -0.0787 -0.1964 -0.1958 0.5237 0.5249 -0.5242 -0.5233 0.244 0.2438 0.9749 0.9753 0.8671 0.8668 -1.0015 -0.6433 -0.6426 0.6088 0.6105 -0.4329 -0.432 1.4264 1.4267 -1.2827 -1.2817 -2.2489 -2.2484 0.5138 0.5134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179D69E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.4275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 58.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18273497879481163343 10066227 49 10665212749270357976 10299344 5 17748550341971264934 11135609 127 11239698809615001178 11297750 10 17483981297488886526 11386260 185 10375864213281110514 11524674 6 15719398339213794425 11991303 11 7997675481388800841 12166972 35 7997962492451690110 125118 31 18201722825382392560 12596602 18 18408886234861013139 13177829 20 18408604794238778630 13403585 85 18413111641705521765 13668630 136 12468632807980357602 13673619 4 14707208824950891071 13685833 64 15574715802673905262 13885169 127 16588299463484952119 14251764 18 18272650173248790815 14849402 71 18188778386642301436 15183329 4 9511468826992322638 15348495 7 18338517542376008635 15419008 91 16298930069805057092 15716309 27 17313106367188476759 17093844 174 18259983761259283941 1818759 1 15068342289717647770 190975 80 18114179786930268878 2026 5 13767919122633324681 20281389 69 16343705404487400543 21130935 74 18259985967928949978 21150785 3 10447925079291969062 221357 26 10879996861368024898 22224240 67 18411418423267867231 22288116 15 12823001042000091261 22956985 138 14348010351321372064 23035841 295 14634591575547213767 23576562 1 12390925970116483587 246663 6 14490475279121856275 312425 54 18040435481762273299 3383291 50 16225771835048205307 3663271 9 18408040723251582922 504843 32 16630237087315174735 5104073 3 18116143386111903148 59682541 52 10159703504171818524 636775 72 17917155980164579049 68570916 9 18263083386636115510 9953998 17 18333733520777269803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.64 28.52 1.69 1.2 0.01 0.44 0.17 3.48 -14.21 0 -0.33 0 -0.15 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 941.611 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 130 96 125 81 4 13 119 139 138 102 9 134 142 67 63 92 116 93 147 141 90 107 16 118 104 2 11 68 95 76 3 30 137 140 120 10 103 77 7 79 80 83 57 121 126 5 42 127 97 105 6 88 99 78 122 132 87 61 8 33 109 21 117 135 129 38 56 82 58 48 74 66 124 34 100 20 89 37 86 59 143 112 51 106 29 72 44 123 40 70 113 54 91 84 35 145 27 60 36 52 25 69 101 114 39 73 32 75 28 146 136 133 71 43 26 19 45 65 108 128 64 98 55 53 31 110 111 94 46 50 49 47 144 15 85 115 18 14 62 23 22 12 24 131 41 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.53 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.05 17 -0.05 18 0.09 19 0.09 2 -0.53 20 -0.14 21 -0.14 22 0.54 23 0.54 24 0.69 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.37 36 0.37 37 0.45 38 0.45 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 10 12 14 18 20 22 rings 6 11 13 15 19 21 23 rings 24 0 0 0 2 2 0 0 1 450