9486925 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 16 8 8 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 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 26 27 27 27 29 29 29 9 11 10 19 27 28 29 28 8 9 10 9 15 13 30 31 11 12 14 32 33 34 35 17 18 16 20 21 24 19 36 22 37 23 25 38 26 39 23 40 41 42 43 44 26 45 46 28 47 48 49 50 51 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 11 1 10 12 32 14 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 2.3038 -0.703 -4.9164 -5.4327 -6.8541 1.5281 3.7946 1.5454 2.6392 0.3867 0.6797 -0.2175 1.1405 -1.6118 4.7638 4.9024 -2.6073 -1.8961 -3.9258 5.584 5.8695 -3.2147 -4.2295 4.0314 6.5511 6.694 -4.5611 -5.7629 -6.4815 2.5503 0.8517 0.0538 0.1309 1.8223 1.1552 -2.345 -1.1141 5.4827 5.9921 -3.4513 -5.2547 4.4371 3.9574 3.0281 7.1932 7.4467 -3.7746 -4.2617 -7.3212 -6.0892 -6.806 -0.7271 -0.6614 -0.4892 3.0429 1.2703 0.0691 0.5782 0.6756 0.0732 -0.5443 -1.0641 -1.7051 2.1343 -1.9986 0.4446 1.4216 -1.0919 -3.1752 -1.3697 -0.68 1.2727 -3.4531 -2.5505 2.6351 -0.8288 0.1476 0.8911 1.7208 3.9619 0.5871 0.1288 -2.0629 2.2486 2.7105 2.5716 -0.1934 -3.8862 -1.4452 2.0232 -4.3723 -2.7722 3.4135 3.0753 2.386 -1.7047 0.0313 1.1419 1.1367 3.8353 4.9767 3.818 0.6454 -1.7137 0.8328 0.6157 0.2088 -1.6778 -1.1272 -3.0011 -0.8665 -1.1695 0.1909 0.9415 -2.9483 0.5606 -0.1169 0.8647 0.8835 -0.112 0.5233 -0.1129 1.8588 -0.4721 -0.1544 0.8767 0.8811 1.867 0.8982 0.5302 0.2933 -3.4277 -3.6493 1.9329 -2.54 -2.3139 -3.9513 1.4352 -0.3649 -0.8781 2.6351 -1.0002 -0.4379 1.5325 -0.1234 1.2354 0.8873 2.6412 0.1756 1.9223 0.9833 0.4002 -0.7418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090C24D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17023748892955210682 10764073 3 18411412878791629276 10906281 52 17531544173674061294 11720765 8 16908643065217079743 12107183 9 18113339708396010838 12422481 6 17603865576664960511 12633257 1 15864364566348228155 13103583 49 16515975838639933667 13257819 101 17489587878555302557 13631057 29 10375866351562224391 13673619 4 12612755722185570063 13911987 19 15338843113690801706 14223995 32 18339078164505245481 14251764 30 10809351040064313345 14767858 380 13254793533991661912 15082195 135 11527657640405425586 15131766 46 15577277789732457439 15419008 42 17846224314947705934 15475509 8 17896058584798218806 15484559 13 14176427064348966187 17980427 23 18262235633085256318 19304671 126 17271733772235226881 21054139 6 12031788041681333156 21774942 28 17774165569943231105 21792965 301 17345459402004764000 21859007 373 18339083666172949444 22849341 161 17095243648492686484 23522609 53 17604733152059571308 23559900 14 17630636507743894134 23569914 2 17198495469352917872 23569943 247 17097183126975541970 23845131 108 17248054655127201156 249057 25 17969229000546454175 2838139 119 18343298159141614153 312425 54 18334286604990690514 33382 64 12251897092850474040 3459 39 18336817611837991169 4144715 1 18267589181387653610 5104073 3 17313954159119663864 5283173 99 18272090538720017427 6058803 2 17389117933425066143 6201320 77 14274292510982776385 6371009 1 18260832610016599061 6697151 62 16628579990195752014 9981440 41 18335434435227471435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567.22 17.69 3.7 2.02 1.73 1.19 1.73 11.2 -9.7 8.15 -0.23 -2.31 1.08 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.533 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 14 5 26 24 31 16 22 6 3 21 30 13 29 25 9 2 4 12 18 20 28 7 19 23 17 27 15 8 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.24 10 0.62 11 0.12 12 -0.18 14 0.03 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.34 28 0.66 29 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.57 6 -0.42 7 -0.63 8 0.3 9 0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 1 6 9 10 11 rings 6 14 17 18 19 22 23 rings 6 15 16 20 21 25 26 rings 29 0 0 0 1 1 0 0 1 1