279009 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 19 20 20 20 7 8 6 10 21 5 7 11 8 12 7 9 9 22 13 14 16 23 17 24 18 25 19 26 18 19 20 17 27 28 29 30 31 32 33 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -1.1719 -1.683 1.0824 -2.6163 -2.7598 -0.1172 -1.2928 -1.5889 -0.2815 2.3391 -3.7371 -4.02 3.4709 2.5833 4.9574 -4.9924 -5.1336 4.7578 3.8702 6.3334 1.0184 0.5483 -3.6543 -4.154 3.3361 1.7666 -5.8608 -6.1119 5.5966 4.0139 6.4362 7.0825 6.5585 2.4818 -2.7867 1.0605 0.6281 -0.7467 0.4164 1.2724 -1.5773 -0.9004 0.601 1.4078 -1.3442 1.0988 -0.4002 -0.3566 0.8099 -0.5632 0.6282 -0.8708 -0.859 2.0362 -1.5484 2.4805 -2.4129 1.8669 -0.8077 1.4161 -1.026 1.0354 -1.6352 -1.1686 -0.08 -1.7155 -0.1376 0.5899 0.4621 -0.0952 0.0945 0.3599 0.0285 0.4204 0.5368 0.2072 -0.406 -0.0246 0.9048 -0.7693 -0.3234 -0.5247 -0.334 0.6438 -1.0301 -0.6031 0.7358 0.8027 -0.5591 0.1193 1.6644 -1.3616 -0.7657 -0.4267 1.2021 -1.7892 -1.6487 -0.425 0.0401 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000441E100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.2297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18130774695603092352 10366900 7 18060425711836733512 11315181 36 17988647397978747384 11458722 379 18407759231395540395 12236239 1 17022619775817227768 12788726 201 18270961224277459248 12954195 1 18270402668017701816 13288520 33 18413109454744105389 13402501 40 18343866610826828918 13533116 47 13758082861899468372 13544592 145 18341611537926141832 13862211 1 18408597085147093787 14115302 16 18186806919369587460 14386348 63 18272654558378725334 14573314 32 18412262826500960484 14790565 3 17405434300004365329 15042514 8 18190465059639740347 15099037 51 18408603673452599053 15196674 1 18411418444457249696 15375358 24 18272088318353806670 15880784 105 16916780833550701806 15961568 22 18042402599061343468 17844677 252 18202569479332122504 17870717 6 18412273821559339543 19141452 34 18060138795026040047 19489759 90 18408040697528959486 200 152 16988843865112061464 20279233 1 18272376386210785718 20374829 77 18412824689753841687 20645477 70 17632582630576824806 21065201 7 18334850654017623154 21267235 1 18336270124009110019 21279426 13 18267867177081885391 21637258 2 15984808386043727615 2215653 11 18272649039192684950 2297311 6 18410299102949838812 23175994 123 17632297895329812793 23402539 116 18410569582936677605 23536379 177 16917350316697921961 23557571 272 18341897355437029340 23559900 14 18412542145968870240 239999 70 18273496776260078662 26918003 58 17775284963105871290 2871803 45 18411983546822425426 3004659 81 18333452020062481702 335352 9 18409166624007524365 351380 180 18343018895930519190 3545911 37 18408041792724624774 3759504 43 17240484723685701451 4214541 1 18413108346632201304 5104073 3 18341894112641340840 5283173 99 18341047428284636376 542803 24 16660363679845569524 559249 180 18260824857088978506 59755656 215 18408602530770259095 59755656 520 16443066096967579386 69090 78 18273210910882695350 9709674 26 18268428112621694114 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 12.62 1.92 0.86 8.79 0.25 0.03 1.49 2.51 -1.37 -0.2 0.48 0.06 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 873.235 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 8 7 6 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 4 0.09 5 0.09 6 0.11 7 0.47 8 0.47 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 10 13 14 15 18 19 rings 6 4 5 11 12 16 17 rings 6 4 5 6 7 8 9 rings 20 0 0 0 0 0 0 0 1 3