2737169 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 8 11 9 10 29 11 12 12 7 19 20 9 21 22 10 23 24 25 26 27 28 13 14 15 16 30 17 31 18 32 18 33 34 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.4991 -2.165 -4.7685 0.2304 1.1455 -2.4544 -2.9968 -3.2549 -4.4666 -4.653 -0.8535 1.3135 2.6308 2.8682 3.6621 4.1442 4.938 5.179 -1.5413 -3.1484 -2.3853 -2.9062 -3.2413 -3.1241 -5.1039 -4.7414 -5.3501 -4.9838 -5.7334 2.0838 3.5086 4.3326 5.7439 6.1725 -2.2838 -0.1936 0.1485 0.1241 -2.0089 1.2169 1.8888 -1.1746 1.5723 -0.5928 -0.6283 -0.7002 -0.1211 1.1174 -0.8019 1.6786 -0.2407 0.9995 1.7411 1.3249 1.6156 2.9756 -1.6944 -1.9305 2.008 2.08 -1.4392 0.0051 0.0742 1.6676 -1.766 2.6435 -0.7683 1.4363 -0.0113 0.5128 -0.9358 0.2902 -0.1533 0.7724 -0.4873 0.5442 -0.7711 0.3219 0.2932 0.0362 -0.0171 0.5743 -0.6599 0.5225 -0.7116 -0.1204 1.0812 1.6142 -1.3567 -0.3687 1.5102 -0.2396 0.0087 -1.7035 0.274 1.1797 -1.2609 1.0878 -1.1382 0.9839 -1.2136 -0.1609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029C41100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.7019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.744 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335981986763085421 10591671 39 18115038505300416230 10608611 8 18271247248246716296 10646746 165 18335702728189543892 11128504 68 15841549708377058440 11471102 20 18202005434831303754 11595378 159 16588296142679166509 12236239 1 17095241449664472768 12403259 415 18412829100780427760 12507557 5 17458628947190696109 12596602 18 15502664827059676536 12670546 177 17847056701015655927 12670546 56 17385433298340537890 12916748 109 18408890650229687954 12969540 114 18337939156320571471 13081056 2 18413111675374066184 13533116 47 17676760981636859075 13583140 156 17530687636176291968 13740256 8 10159690313509587908 14123255 352 18334293171383560948 14123255 52 18409727370009875626 14252887 29 11819268941334075152 14528608 73 18413383233292454533 14573314 32 18409452470706885468 15196674 1 18410857642124736896 15885798 251 9655575227285528799 1813 80 12751237016975708522 18186145 218 18201166485557206514 193927 3 11743831508281083165 19489759 90 17530682130365509795 200 152 17275106124124391395 20281475 54 9439104464735734955 20645477 56 18270120244295830322 20645477 70 17560533824184623814 21033648 29 18412256268070543248 21503847 285 17095250241636965316 21524375 3 18411422812655618394 221357 26 18131913745376267168 231179 274 18333732399210511314 23227448 37 18269552913011602020 23402539 116 18340763831588397711 23402655 69 18202563960192956775 23557571 272 18260278442732948159 23559900 14 18270116795432401418 314173 85 10953735595308816258 351380 180 18412543219299016528 3545911 37 18334861601894411507 4028521 119 18411981360161663465 4214541 1 18411140238140529448 441001 317 18334012783270978881 4990 188 18060425690145703910 5104073 3 18187931612791417307 5281201 14 18131079203592846060 542803 24 16298106492603915572 633830 44 17774455883809083707 69090 78 18131354145708242358 9981440 41 18113337496878627643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.36 11.56 2.07 0.86 1.73 0.22 0.04 -4.32 1.89 -0.58 0.04 -0.22 -0.13 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 740.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 31 22 10 15 19 1 24 28 13 17 16 8 23 21 18 3 6 9 11 20 27 7 25 29 12 26 14 4 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 0.18 10 0.27 11 0.46 12 0.46 13 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.82 29 0.36 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.51 6 0.37 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 12 cation 5 1 4 5 11 12 rings 6 13 14 15 16 17 18 rings 7 2 3 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1