4170784 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 35 35 17 9 9 9 8 8 7 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 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 20 20 21 21 24 24 15 16 25 22 22 22 12 23 23 13 23 33 11 12 17 15 18 16 14 20 21 22 19 19 26 27 28 29 30 31 32 24 34 25 35 25 36 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -6.9574 -2.1896 6.1383 4.7509 2.8302 2.9159 -1.1784 -0.5792 1.0267 -3.1841 -4.5166 -2.5139 2.2435 3.453 -5.1463 -3.1113 -2.5019 -5.2541 -4.4438 2.2386 4.6575 3.488 -0.2618 3.443 4.6525 -1.5473 -2.2976 -3.1105 -5.8694 -4.6016 -5.8959 -4.9345 1.0782 1.3475 5.6047 3.4253 0.8736 -0.7457 2.6122 -2.3512 -2.3227 -2.4561 -0.8841 1.3493 -0.3498 -0.2003 0.2067 -0.4767 0.3366 -0.3511 0.327 -0.3661 -0.3329 0.5071 0.0407 1.7279 0.3524 -1.8411 0.1694 2.4313 1.7436 -0.8646 0.6557 -0.9173 -0.3514 0.7569 1.3877 0.1343 -1.3622 2.3338 -0.1762 3.5155 -0.4392 -3.0062 -0.0298 0.2693 1.2762 -0.8925 -0.0739 -0.2097 -0.024 1.0157 0.9476 -0.1567 -0.0244 0.074 -0.2912 -1.3935 2.3409 2.2156 -1.4617 -0.1245 0.0724 0.1819 -0.1128 -0.126 -0.0277 2.2789 2.7649 3.0396 2.5041 3.0565 2.1108 -2.4282 0.051 -0.2042 0.1487 -0.2045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003FA42000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.4571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17388838649477788844 10411042 1 18049720721128112042 10670039 82 16415493643914886833 10912923 1 17989204850136659219 11089746 13 17703792565358410704 11315181 36 17274545446040364697 11370993 144 18114184103699247513 12107183 9 17768260006990282289 12236239 1 18060416911517335343 12403259 415 17458898254588113999 12596602 18 18201440319771545927 12616971 3 18272931596306260907 12788726 201 17489598839401747225 13533116 47 18343580720386211795 13583140 156 18269840981343380097 13631057 29 17911513517284753943 13675066 3 17748831834306913441 14386348 63 17675928698283444363 14840074 17 18201443592431273885 14910302 57 16226322625627853651 15081414 286 18261116287763166020 15183329 4 17704353273697573241 1577012 14 17846503617398932153 17349148 13 16630804409344757333 17818456 19 17057817208621993665 17844677 252 18334859364295851133 18335252 98 18337111289233449507 18681886 176 16271643511614763200 20157964 124 18410856551556263715 20511986 3 17988911301759278001 20645477 70 18408598150335945446 21033648 29 17458339732793544925 21033650 10 15410633479079678331 21065201 7 15936684882939611555 21623969 137 18113903788068295064 22122407 14 18340497694689513817 22182313 1 17603854590386362076 23175994 123 18040438776719620653 23557571 272 16515677814874682942 23559900 14 17168150000909005490 25147074 1 18060409248773713118 268830 7 18413111632508906449 300161 21 17988921201669249868 341906 21 15985108478922983419 34934 24 18341327894328439862 4073 2 18041845124478223331 474 4 18273216387108779927 5104073 3 18334859445546880515 542803 24 17703795837759161761 8272917 22 18412825785482244358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.7 15.4 2.21 1.86 2.07 0.39 -0.22 -6.23 0.39 -4.72 -0.09 3.04 0.54 -1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1016.792 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 20 26 23 15 9 11 14 27 18 21 6 7 24 12 22 13 4 25 16 8 10 3 19 17 5 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.11 10 -0.14 11 -0.14 12 0.08 13 0.12 14 -0.14 15 0.11 16 0.11 17 0.14 18 0.14 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 1.16 23 0.78 24 -0.15 25 0.18 3 -0.18 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.23 8 -0.57 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 hydrophobe 1 2 hydrophobe 1 8 acceptor 1 9 donor 6 10 11 12 15 16 19 rings 6 13 14 20 21 24 25 rings 25 0 0 0 0 0 0 0 1 2