441648 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 12 13 13 14 14 15 17 17 18 18 19 19 20 20 8 9 11 28 12 29 15 30 16 31 21 32 8 10 12 14 11 13 11 22 15 17 18 16 23 16 19 24 20 25 21 26 21 27 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 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 0.031 1.1065 -3.861 -5.4955 -4.3458 6.3967 -1.9133 -1.2529 0.9084 -1.0429 0.3849 -3.3611 2.3432 -2.1756 -4.1187 -3.5032 3.0232 3.0309 4.3844 4.392 5.0689 -1.3881 -1.7244 2.5032 2.5169 4.9001 4.9198 2.0533 -4.8321 -5.8043 -5.1707 6.701 0.7639 -2.7596 -2.1603 0.2511 2.6505 0.8821 -0.7782 0.5615 -0.3473 -1.7968 -1.5889 -0.877 -0.0262 1.7297 0.2386 1.5549 0.1482 0.1057 0.4529 0.4106 0.5844 -2.8271 2.7152 0.0496 -0.0262 0.5858 0.5117 -2.5409 -2.0962 1.0044 2.41 0.967 -0.0054 -0.0701 0.025 0.0191 -0.0128 0.009 0.003 -0.0055 0.0062 -0.0012 -0.0135 0.0123 0.0063 -0.0133 0.0087 -0.0063 -1.2008 1.2147 -1.1998 1.216 0.0086 0.002 -0.0234 -2.1508 2.164 -2.1471 2.1604 -0.0834 0.0302 -0.512 0.4411 -0.9109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BD3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.3815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689999355097088463 10498660 4 18341050722513872960 10646746 165 18341891892143208952 10670039 82 18262249815542261916 11132069 177 18408605842421711045 11963148 33 18263639727116202355 12107183 9 17611170577591108952 12236239 1 17822007644945536066 12390115 104 18129392510049206185 12403259 415 17988921214981309696 12403814 3 17530679892751118717 12596602 18 17168146779651755480 12633257 1 15791735230506115112 12788726 201 17390810112354872562 12916748 109 18410299120366811864 12969540 114 17417801833940741397 13140716 1 18048883184676241451 14341114 328 17676202472636994656 15042514 8 18194123155672641163 15196674 1 18338798914141589735 15536298 74 18268994197928005103 1601671 61 18335421249134377676 17980427 23 17968100845143185805 18186145 218 17775570840229031162 19489759 90 18410572902819699048 19784866 170 18408887317366792699 200 152 15791722023075374540 20645477 56 18202565102675499358 20645477 70 16630256818442164166 21033648 29 17632565063675398152 21267235 1 18339083817362357471 23366157 5 17970068833792900458 23402539 116 18341045311171162694 23557571 272 18201445795543365340 23559900 14 18271813367875439774 2916195 48 18201713003282576400 3004659 81 18410015395787626302 3268164 11 18343011220697237677 34934 24 18410286978958574183 3545911 37 18413392016278879117 4028521 119 18060420200808305784 474 4 17676493838849586442 4990 188 17846503612634167630 5104073 3 18263932025567280403 542803 24 17894912949373790316 573450 72 18260257551705929056 59755656 215 18340210687752441886 9981440 41 18333454235490634435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 11.8 2.07 0.89 5.71 0.5 -0.01 -4.69 -0.09 -2.39 0.03 1.13 -0.08 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 882.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.86 10 -0.15 11 0.08 12 0.08 13 0.03 14 -0.14 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.01 8 0.92 9 0.88 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 13 17 18 19 20 21 rings 6 7 8 12 14 15 16 rings 21 0 0 0 0 0 0 0 1 368