54684468 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 58 59 60 61 62 63 64 65 8 8 8 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 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 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 16 16 18 19 19 19 20 21 21 21 22 23 23 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 35 14 24 13 46 15 17 18 20 48 22 53 24 10 12 14 18 15 17 36 12 13 16 37 38 39 15 19 20 21 17 22 25 40 41 42 23 43 44 45 27 24 26 28 47 49 50 51 29 52 30 54 31 55 32 56 33 57 34 58 35 59 60 61 62 63 64 65 1 1 1 1 2 2 2 1 1 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 12 14 18 1 1 10 9 15 17 36 3 1 11 12 16 13 37 2 1 13 2 15 11 19 2 1 14 1 9 20 21 1 1 16 11 17 22 7 27 1 1 25 18 47 28 54 30 2 1 27 22 52 29 55 31 2 1 30 28 56 32 58 34 2 1 31 29 57 33 59 35 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -3.3209 0.2823 -2.2471 0.7263 -1.8551 -3.2839 3.1307 -4.1101 -1.5488 -1.2147 0.2643 -0.6589 -0.5865 -3.0413 -1.4516 1.1205 0.2767 -1.2653 -1.4453 -3.4026 -3.9229 2.4531 -3.8382 -3.7874 -0.2664 -4.2954 3.2888 0.8481 4.6301 1.8468 5.4049 2.966 6.7443 4.0045 7.5554 -1.7535 0.8417 -1.2461 0.0114 -0.9352 -1.6265 -2.4039 -3.7609 -4.9716 -3.9058 -0.2636 -0.4997 -3.5623 -3.6659 -4.263 -5.3274 2.8005 2.5024 1.0382 5.1884 1.6638 4.8591 3.1578 7.3008 4.9656 4.1241 3.7468 6.9323 8.1505 8.2387 1.0632 3.4685 2.6225 -0.1839 -2.424 -2.4503 0.1401 2.025 -0.3627 0.4544 1.2959 0.1367 2.4814 -0.278 1.9338 0.7466 0.2808 -1.8219 3.1482 -1.089 -0.5701 0.6617 -0.3466 1.0441 -2.4882 -0.7316 1.1077 -3.0232 1.0514 -3.6811 1.5143 -4.2201 1.4606 -4.9019 1.9352 0.1529 1.6507 0.4848 -0.5785 4.039 2.5221 3.5032 0.116 -0.3855 -1.5995 4.211 -2.5687 -2.7893 -0.259 -1.8112 -0.4026 1.524 -0.144 -2.9519 0.646 -3.7319 1.9224 -4.1739 1.0545 -4.3912 -5.938 -4.9113 2.3304 1.109 2.7269 0.3086 -0.8576 -2.0878 -3.085 -1.6626 1.0569 -2.0151 2.2418 -0.4882 -1.7664 0.2317 0.6946 -0.3129 -0.1351 -1.4557 -0.899 -2.0469 -0.7685 0.7593 1.0524 -1.3476 -0.927 2.0702 1.5934 0.1131 3.4227 0.1754 -0.4033 0.2127 0.4098 1.3436 -0.0956 1.3867 0.7334 2.5476 -2.6679 1.0871 1.5448 1.169 1.1485 1.631 0.3674 -2.1827 -1.0712 -1.7067 -1.1689 1.1704 1.923 4.1835 3.591 3.5816 1.0495 -2.6963 -1.4713 -0.6274 1.4803 2.1907 -1.1649 0.5454 0.6199 0.4023 1.7972 3.3561 2.9485 2.2256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03426B3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17914060802443053177 10930396 42 17981009168031760992 11445158 3 17460885243676742412 11578080 2 18269829818692261833 12422481 6 18114177515346263338 12633257 1 18197784499502015256 13140716 1 18122916583686592869 14020679 6 17916024753922522880 14400156 147 14350072137049630008 15163728 17 13253706104429085049 15444296 8 15574978577748599286 16945 1 18042709289642361893 20600515 1 18198357336354152844 21033648 29 17845675693163628065 23419403 2 17898856734299967663 23559900 14 17825120219949549486 392239 28 18339922748585940280 4112364 45 17701276724019254425 469060 322 18336543927499009761 5265222 85 18262242239915997860 6608658 132 9438865879940752216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.33 10.85 4.77 2.59 19.81 5.48 -0.6 -4.38 -10.42 4.5 -0.45 -1.46 -0.74 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1454.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2011.09.13 1 3 4 5 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.43 10 0.12 11 0.14 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 18 0.49 2 -0.68 20 -0.06 22 0.08 23 -0.12 24 0.71 25 -0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.29 33 -0.29 34 0.14 35 0.14 4 -0.57 46 0.4 47 0.15 48 0.45 5 -0.57 52 0.15 53 0.45 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 7 -0.53 8 -0.57 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 20 23 24 rings 8 9 10 11 12 13 15 16 17 rings 35 5 4 1 5 5 0 0 1 348