6741 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 52 53 54 55 56 57 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 10 48 12 49 20 25 57 27 7 10 11 18 8 13 28 9 16 29 12 14 30 15 20 12 31 32 33 15 34 35 19 21 22 36 37 17 38 39 19 23 40 41 42 43 24 25 44 45 46 26 47 50 51 52 27 53 54 55 27 56 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 7 10 11 18 1 1 7 6 13 8 28 2 1 8 7 9 16 29 1 1 9 8 14 12 30 2 1 10 1 6 15 20 1 1 12 2 11 9 33 2 1 14 9 19 21 22 1 1 17 16 19 23 40 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 3.1525 0.1145 5.2478 6.2265 -5.8974 2.0238 1.0057 -0.3642 -0.9714 3.2606 1.4427 0.0281 1.7821 -2.4352 3.2244 -1.2973 -2.7168 2.3495 -3.269 4.5642 -2.5097 -3.0163 -3.5528 -4.3775 4.9817 -4.117 -4.8795 0.8214 -0.2443 -1.0726 1.3798 2.1115 -0.3378 1.3819 1.7569 3.9149 3.4701 -0.8787 -1.3382 -2.6622 2.9018 1.4754 2.9731 -2.178 -3.5445 -1.9171 -2.5094 3.8147 -0.0301 -3.095 -4.5634 -3.631 -4.9591 4.244 5.0942 -4.4785 6.8954 0.1126 -1.8609 0.4341 -1.8372 -0.9921 0.0136 1.0881 0.9536 -0.4447 0.4863 -1.3606 -1.6066 2.3938 -0.6224 2.0272 2.0967 1.9469 0.0638 0.5821 -0.1055 -0.6814 -1.9404 3.1678 0.4385 -1.3932 -2.0739 -0.8862 0.9708 1.0391 -0.4484 -1.4509 -2.1552 -2.5318 3.1873 2.7558 2.4273 2.5074 3.0536 2.1413 1.9797 -0.8316 0.1496 0.9255 -1.6455 -0.5544 0.0994 -2.8558 0.6116 -1.0379 4.0891 3.1127 3.2615 1.2838 -2.1726 -1.2537 -3.0489 -1.1783 1.9964 -1.7648 -0.6874 0.3625 1.6932 -0.1866 0.2551 -0.4276 -0.067 0.6258 0.2013 -0.3698 0.1036 -0.6345 0.5102 0.0095 -0.5541 -1.7052 -0.1517 0.1813 -2.178 -0.1417 -0.1454 0.5959 0.8592 0.6025 1.0171 1.336 -1.5116 1.0321 1.2925 -0.1484 0.0875 0.743 -0.9305 -0.2397 1.4644 -0.327 1.1066 -1.6495 -2.0128 -2.3477 -1.967 -2.5788 -2.5237 -2.6635 -0.4395 2.5048 -2.2533 -0.523 -0.5642 0.9434 0.9447 0.662 1.937 0.9073 0.616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.8122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18339067208227517184 12035758 1 17917423212570084954 12107183 9 17683795515291713000 12236239 1 17748830704767619916 12403259 226 18339916125298301425 12403259 415 18131627898539502856 12403814 3 18272649086991193453 12422481 6 18273221884761539411 12553582 1 18337944688180503833 12596602 18 17603308167340670056 12633257 1 17346600823906439705 13009979 54 18041287590589488068 13073987 5 18334010588901341480 13140716 1 18196938983855366345 13224815 77 18340762736561589141 13583140 156 17678432312129933781 13675066 3 18130782382407784344 13726171 33 18196681599135123524 14178342 30 18337115544981615237 14223421 5 18411143502737674085 14341114 176 18333453165869067218 14420673 8 18265895744555266098 14955137 171 18343590641818817640 15196674 1 18410289212125459176 15209289 33 18259983790290262307 15685185 35 16957059407085916236 15788980 27 18408036303919879366 16945 1 18410283739967592871 17349148 13 17917428752539650934 17492 89 18336541728607811498 17844677 252 18407764733338421200 1813 80 17385725859007751805 18927931 339 18411418397381668247 19591789 44 18411133662656375478 200 152 13190334699758575139 20261772 1 18272088344060215955 20739085 24 18337963414291006253 20775438 99 11895025511958994697 21033648 29 17702924977474018312 21267235 1 18409173186686014266 22182313 1 17987809492281418007 22950370 63 18333733524570992712 23402539 116 18059278882538550476 23522609 53 18120127010770674116 23559900 14 18338791217544182744 312423 11 17967821569158341445 335352 9 18339637845761246717 350125 39 18410860979188004625 392239 28 18263097629460066235 4340502 62 14908191875438481527 460360 51 17984155772467074698 465052 167 18335429001128243482 5104073 3 18411410692653490320 5265222 85 18271812358969679494 57724786 102 16343131554508324288 59755656 215 18334574603521738671 7097593 13 17825654565658403323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.3 11.41 2.67 1.37 4.65 1.2 -0.3 -3.67 4.06 -1.34 0.03 -0.37 -0.43 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.632 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 0.34 12 0.28 14 0.28 17 0.14 19 -0.28 2 -0.68 20 0.45 22 -0.29 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.57 4 -0.68 47 0.15 48 0.4 49 0.4 5 -0.57 53 0.15 56 0.15 57 0.4 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 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 13 15 rings 6 14 19 22 24 26 27 rings 6 6 7 8 9 11 12 rings 6 8 9 14 16 17 19 rings 27 8 8 0 0 0 0 0 1 9