73489 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 48 49 50 51 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 25 15 23 15 5 11 13 12 20 41 6 8 26 9 12 15 9 10 11 27 10 14 28 29 30 31 32 33 34 16 17 35 36 19 37 38 17 18 39 40 20 21 42 43 44 22 24 45 25 46 47 48 49 25 50 51 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 5 3 8 6 26 2 1 6 5 9 12 15 1 1 7 9 11 10 27 2 1 8 5 14 10 28 2 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 48 49 50 51 0.2619 -1.9012 -2.1622 1.4156 -1.4272 -0.9375 -3.5497 -2.0498 -2.1985 -3.4382 -3.5086 0.4777 -1.1812 -1.1795 -0.9446 1.0671 0.3814 2.4477 -1.8014 2.6314 3.5607 3.8747 0.3942 4.8073 4.9599 -0.626 -4.48 -2.2061 -2.4546 -2.0832 -3.5611 -4.2231 -4.3443 -3.5837 -1.3132 -1.3974 -1.0151 -0.1918 0.9672 0.5476 1.2555 -2.7372 -1.9973 -1.115 3.4589 3.996 0.2724 1.3986 -0.3381 5.6649 5.9368 -2.3764 -2.5707 -0.1203 0.3529 0.3406 -0.3746 0.1185 1.7608 -0.1313 1.616 -0.5721 -0.0709 -1.1247 2.7526 -1.9013 -0.262 -0.6901 0.0849 4.1309 0.4583 0.1219 0.8574 -3.8014 0.5199 0.881 0.8816 -0.154 2.2445 -0.9896 0.7176 2.1712 1.9519 -0.1676 -1.6587 -2.1159 -1.2426 2.4296 2.8299 -1.5384 0.1398 0.5529 4.17 4.4878 4.8431 -0.1562 1.1419 -4.1948 -4.0481 -4.2476 0.5471 1.1875 -1.1204 -0.3327 1.7229 -1.3904 0.5483 -0.7476 -0.5832 0.318 -1.6226 -0.3152 1.0155 -0.5047 2.263 -0.4744 -0.699 0.7666 2.1326 0.5901 -0.4831 -0.7489 1.4567 -1.2543 -1.1245 0.9615 -0.3744 1.0593 -1.0892 1.2988 -2.2577 -2.304 -1.25 0.3718 1.5952 0.9594 1.8287 3.3316 -1.5059 -0.0043 2.5115 2.8346 -2.3683 -1.0467 0.5335 -0.9538 2.5021 -2.2944 -0.1108 -1.4786 -1.8039 1.6285 -0.7394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011F1100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 213.9359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.882 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18059591143403242361 10863032 1 18129382592826716343 10906281 52 18262533507001846829 10948715 1 18191300473216217009 11370993 70 18272644628488501974 11578080 2 17771646567650860929 121448 382 17988913509335506182 12173636 292 18341321241308106044 12236239 1 17968368022210508766 12403814 3 18342459261549646537 12592029 89 18412547574364654514 12788726 201 17972603465856180890 13140716 1 18196372734913686401 13224815 77 17458621259494557036 13583140 156 17773575257401474082 13994607 96 17968390029712961660 14142880 1 17917441882429294401 14787075 74 17677055771143568483 15163728 17 18198066871747193096 15309172 13 18341901800437653406 15463212 79 18267008622316244810 16945 1 18411417323491806509 17357779 13 17200491199316514711 17980427 23 17967541181330505693 18186145 218 17418377982655593688 200 152 17676482903899832715 20600515 1 17118264243581476439 21033648 29 18201706337509508408 21756936 100 17533514558745826692 22149856 69 17906471926920105313 229495 10 17914628154974692843 23402539 116 18271794761591868877 23419403 2 17615735809936360427 23558518 356 17972880263576206057 23559900 14 18264214608471440548 23598288 3 18044669817231789614 3493558 16 16617829901522205648 350125 39 17981897341202746693 4340502 62 17559141863838683555 469060 322 18198067078317125371 5845 1 14933199949753341899 5939293 188 16173400626943623797 81228 2 17841703312049801470 9981440 41 18338510824925715177 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 492.79 7 3.18 1.78 7.68 0.33 0.69 3.14 0.35 -2.27 -1.36 0.08 -0.7 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1086.956 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.43 11 0.27 12 -0.33 13 0.27 15 0.66 16 -0.18 17 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 3 -0.81 4 0.03 41 0.27 45 0.15 46 0.15 5 0.27 50 0.15 51 0.15 6 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 12 16 18 20 rings 6 18 20 21 22 24 25 rings 7 3 5 6 12 13 16 17 rings 8 3 5 6 7 8 9 10 11 rings 25 4 4 0 0 0 0 0 1 1