42004769 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 45 46 47 16 8 8 8 7 7 6 6 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 19 20 22 22 23 23 23 24 24 25 26 26 26 27 27 27 21 27 8 11 16 23 15 7 15 32 21 25 9 10 12 13 12 28 13 29 17 18 30 31 15 21 22 19 20 19 33 20 34 35 36 24 37 26 38 39 25 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 39 40 41 42 43 44 45 46 47 4.1873 -2.9312 -6.6597 2.5786 2.4321 6.4766 1.0831 -1.6147 0.2091 0.608 -3.864 -1.1398 -0.7409 4.5455 3.0839 -5.7429 -3.7184 -4.9491 -4.6579 -5.8885 5.1492 5.3562 -6.1965 6.7265 7.2327 -7.0397 5.4745 0.5007 1.2776 -1.7941 -1.1054 3.0027 -2.8981 -5.0671 -4.5254 -6.7315 4.9375 -5.1541 -6.2876 7.378 8.2947 -8.0959 -6.9697 -6.7182 5.0071 5.9758 6.2079 -2.7008 2.4547 -1.6329 -0.6102 1.0456 -1.3526 1.4011 2.1103 0.7775 2.3792 1.432 1.132 2.7338 -0.0407 0.0934 -0.6279 0.3171 1.5168 -0.7128 0.4869 -1.2187 1.0715 -2.9485 0.973 -0.2504 -3.9528 -3.8762 0.0164 2.873 0.6468 3.4957 1.5448 0.2388 2.3828 -1.5476 0.5584 2.0199 -3.095 -3.125 1.8264 -0.3797 -3.8506 -3.7804 -4.9756 -4.8433 -3.5396 -4.0153 0.3519 0.1523 -0.0336 -1.4439 0.2189 0.2883 0.2011 0.1673 -0.6895 1.0748 0.1055 -0.7064 1.0579 -0.3399 -0.5758 0.0119 0.9311 -0.7668 0.8844 -0.8137 0.0696 -0.538 0.2667 -0.3233 0.0855 -0.4897 0.8533 -1.3992 1.7744 -1.426 1.7413 0.8981 1.6397 -1.4123 1.5663 -1.4955 -0.8639 -0.043 1.3441 -0.4725 0.2663 -0.2193 -1.5688 -0.274 1.0587 1.765 0.054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0280F12100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.7633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18337113372139795488 10939801 23 18270680995405721030 11315181 36 18410577280025103953 11497681 19 18335423444237115190 117089 54 17900267704599753371 11761917 116 18267307727680382503 11796584 16 18337671897928450093 11963148 33 17693934498986331471 12522641 126 18117845627649470628 12596602 18 18339360748036510592 13383668 362 18340750578654367842 13533116 47 18337108948465295016 1361 4 18410011009692632766 13690498 29 18259699017717769013 13782708 43 18408882927715232236 14178184 131 17987514982776199367 14211702 104 18339368456986166958 14461889 52 18409162230377261200 14849402 71 15051154805704442696 15183329 4 15502375621046549873 15352257 5 18408603669031310595 15728490 51 18341611551481138638 17492 89 17982172219774549718 17780758 139 17775012289171492649 17857418 61 18335985264086480192 19958102 18 17167864127912164578 20028762 73 18192427473094526650 20281389 69 9943517509852681748 20567600 247 18408324401546217608 21049683 271 18271811284780618664 21054139 6 18113618988649630194 21197605 99 18411984672299607550 21223535 225 15141233296484493951 21623969 137 18060140920807654260 21781051 124 17917726703665135294 21859007 373 11314306217602246062 22149856 69 17488482835109837136 23522609 53 18124068760104223777 23559900 14 18336539495726523057 25222932 49 18411418423578785334 2747138 104 17704076200714038816 2838139 119 8502367815511856817 316301 35 18269272525357975195 393628 194 9006791878054082563 4046055 25 18187365398083518204 4073 2 18114190717838347840 437795 163 18336548321367072454 439807 62 18408324406595636607 45377200 153 17632305622414121174 4938544 92 16629976417287016161 50009960 94 17751346293353132082 5104073 3 17986672576422167456 5718773 13 18340767169638050407 59682541 35 18060129965100599104 636775 8 18272100387807826174 6431902 208 18410013243312769679 7970288 3 18411135870602297315 8863177 126 18270678796244951345 999808 66 18412267263872220047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 21.85 3.98 0.99 0.18 4.07 0.01 17.97 -1.4 2.95 0.83 0.15 -0.13 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.171 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 15 24 21 27 29 12 4 25 22 18 17 9 11 10 8 19 5 7 2 13 26 6 16 28 14 23 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.33 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.09 15 0.54 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 0.41 22 -0.15 23 0.28 24 -0.15 25 0.16 27 0.23 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.62 7 0.12 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 11 16 17 18 19 20 rings 6 6 14 21 22 24 25 rings 6 7 8 9 10 12 13 rings 27 0 0 0 0 0 0 0 1 2