11840063 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 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 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 20 20 21 21 22 23 23 24 24 24 25 25 25 26 26 27 12 17 27 15 6 12 39 13 15 40 7 8 28 9 29 30 10 31 32 11 33 34 11 35 36 37 38 13 14 17 41 16 19 21 23 19 20 24 42 22 25 22 43 44 26 45 46 47 48 49 50 51 27 52 53 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 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 13 5 12 14 17 41 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 -2.1242 1.3266 -0.428 -2.8212 0.3623 -4.0195 -3.7219 -5.1234 -3.4335 -4.8327 -4.5509 -1.9628 -0.7719 -0.8994 0.4638 1.7836 0.1358 4.1508 2.9123 4.2324 1.8371 3.0756 0.0838 5.3757 5.547 1.3414 2.0613 -4.3738 -2.8833 -4.5939 -6.0723 -5.2614 -2.4844 -3.3115 -5.6904 -3.9772 -4.2804 -5.4641 -2.5753 1.1383 -1.8424 2.881 0.9448 3.1211 -0.7443 5.8768 6.0702 5.1389 6.2245 5.4372 6.0084 1.6809 3.0558 -0.493 -2.9837 1.4578 -0.1277 -0.6221 0.6105 2.1066 0.3625 2.7798 1.0386 2.5282 -0.624 -1.3437 -2.6664 0.7411 1.3473 -3.4951 1.1267 0.5572 2.4732 2.681 3.2504 -4.8468 0.2752 3.105 -5.2033 -4.0351 0.2383 2.2738 2.5956 0.7505 -0.7139 2.4075 3.8584 0.9038 0.5565 2.9656 3.0354 -0.2414 -1.1259 -3.1526 -0.4817 3.2974 4.3006 -5.5073 0.2396 0.6607 -0.7581 3.0434 4.1665 2.6171 -6.1883 -3.7953 2.3876 -0.5092 1.0392 0.2095 0.3625 0.5413 0.6879 -0.4922 -0.6539 -1.8322 -1.6618 1.176 0.616 0.4041 0.5913 0.2765 -0.1287 0.0465 0.3422 -0.3081 -0.0714 -0.367 -0.3211 0.1163 -0.629 -0.8637 -0.9586 1.5107 1.3722 1.1416 -0.1005 -0.6509 -1.0585 -0.5035 -2.5012 -2.3196 -2.6294 -1.3267 -0.7697 -0.0523 0.6462 0.6545 -0.1271 -0.6428 -0.104 -0.8566 0.8697 0.3935 0.2288 -0.8773 -1.4936 -1.1497 -1.3054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B4AA3F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.1868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 16742801531434266533 10940486 97 18119251916285911196 11014199 57 17257658249266028988 11045515 52 17039786738524497371 11285246 1 17481680354374836263 11297750 10 17755907136025087779 11488393 25 18119241770770596272 12788726 201 17687169203523991898 133893 2 17985563160177664003 13590594 115 17186451140194096985 13642711 20 18339926987518240998 13690498 29 17617120422031055380 138480 1 17907305355693748034 13911987 19 18340494468694190433 14117953 113 18339357449813110494 14508225 48 17404018128462936543 14713325 29 18262520424410007795 15403338 16 17170379725102889562 15439362 3 18266739074163093021 15775530 1 17972068940165039291 16628084 112 18123466348175903062 167882 2 18339081488677647850 20771845 165 18334584542265790844 20775438 99 16822731607061926588 21033648 144 18186801404769274853 21033648 29 18270959167141748480 21344244 246 18341041913762880407 23559900 14 18266741268796182602 26353 1 17478044956737665407 266924 87 18196372520102342944 3298306 158 18410016511555892438 376196 1 18114447994985305833 38695281 34 18411134740735533834 4017518 198 18201994410009828470 4280585 95 17473812936366564379 4409770 3 18122908895510380387 44249763 50 18050565450595084508 46194498 28 18119795938412651013 5085150 59 18340472423016898370 532947 4 18268719320358729582 6608658 132 16676703831484698652 6669772 16 18342745125824711030 6898599 12 17976267047385031388 7399639 24 18263666072645101339 9981440 41 18410293635772794321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 10.49 6.62 1.28 0.04 10.36 -0.08 -12.93 3.19 4.41 2.63 -1.49 -0.11 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 71 63 65 59 19 35 28 67 54 61 38 58 23 78 62 44 6 52 72 57 15 69 22 34 47 50 49 74 9 43 64 48 4 16 24 70 10 45 79 33 66 3 53 51 77 5 32 75 73 76 40 11 55 8 30 12 36 29 39 20 31 14 21 60 27 42 68 56 13 25 41 26 7 37 18 17 1 46 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.57 12 0.62 13 0.12 14 -0.11 15 0.54 16 0.09 17 0.09 18 -0.14 19 -0.15 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.15 27 -0.01 3 -0.57 39 0.37 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 52 0.15 53 0.15 6 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 17 23 26 27 rings 6 16 18 19 20 21 22 rings 6 6 7 8 9 10 11 rings 27 0 0 0 1 1 0 0 1 4