10929900 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 66 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 22 22 23 24 24 25 25 26 27 27 27 28 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 13 16 16 50 21 27 22 29 21 23 30 29 31 28 29 30 32 30 14 15 21 17 20 15 16 43 17 44 18 45 46 19 22 47 20 23 24 48 49 25 26 51 26 52 28 53 54 55 56 33 34 35 36 37 57 38 58 40 59 41 60 39 61 39 62 63 42 64 42 65 66 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 14 12 15 16 43 1 1 15 12 17 14 44 2 1 16 1 2 14 18 1 1 18 16 22 19 47 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 66 1.2898 1.4875 5.7289 0.7248 5.5463 -1.9648 1.4365 -1.9783 0.4543 -3.7917 -3.508 3.9181 1.3545 2.6896 3.3619 1.4193 2.7413 0.1042 -0.2519 0.4082 5.106 0.1278 -1.2283 0.1187 -1.5149 -0.8383 6.9784 -1.1418 0.8326 -3.1369 1.5938 -4.9782 2.7573 0.5869 -4.9596 -6.1814 2.9138 0.7435 1.907 -6.1441 -7.3659 -7.3471 2.7981 3.9179 3.2928 2.8095 -0.7068 -0.8836 0.692 0.5874 0.6314 -2.2765 7.7004 6.8338 7.362 -0.5805 3.5452 -0.3214 -4.0254 -6.2023 3.8196 -0.0403 2.0289 -6.1295 -8.3027 -8.2694 -3.3858 -1.9765 -2.21 0.9109 -0.4687 0.1548 2.7871 -1.7628 2.9069 0.7773 -1.4729 -2.1224 -3.3793 -1.3955 -2.0469 -2.0097 -3.2866 -1.2801 -1.5573 -2.6106 -1.5001 0.2125 -0.8207 -2.8693 -1.0945 -2.1123 -1.6798 -2.3961 2.2706 -0.3053 4.1748 0.4189 4.7274 5.0076 0.0659 0.4135 6.1127 6.3929 6.9453 -0.2926 0.055 -0.2981 -0.3347 -1.4531 -4.1737 -3.2717 -1.7368 0.5915 0.386 -2.0339 -3.6792 -0.5079 -1.6524 -0.6809 -2.3397 -3.2208 4.0837 4.583 0.0684 0.6879 6.5429 7.0414 8.0239 -0.5676 0.0508 -0.5772 0.8857 2.7442 2.2414 0.1842 0.7549 -0.6451 -0.8083 -5.2955 1.3053 0.5457 -0.0041 0.9148 -0.5207 0.7506 -0.4061 1.3136 -0.9847 0.8956 -0.5619 -1.2317 1.2534 1.2559 -1.247 -2.5789 -2.5852 -3.2518 2.6975 -4.6457 0.3297 -0.027 -0.7613 1.1906 -0.2258 -1.2497 2.54 0.4848 -0.1783 -1.2023 -0.6666 3.1835 1.1284 2.4778 0.9209 -1.1174 -0.6502 -2.0783 1.4832 1.4351 2.1801 3.1047 -3.0937 -3.0944 1.8759 3.12 3.4801 -5.1169 0.1556 -1.6684 3.0948 -0.5663 0.2387 -1.5825 -0.6297 4.2341 0.579 2.9789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A6C6EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 161.7805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.283 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11049842 53 17274560796453545269 11445158 3 18412823599381158621 11607047 403 17467657209150095883 12058002 1 17628113076849826539 12660671 118 18268732609124869333 12741549 16 17458622263857755732 13636023 51 16878238557298220094 15324884 4 16906915719343751902 18365409 1 16916486147914362295 19319366 153 18124044682902320641 21716022 299 15047840705759446125 23559900 14 16154294809521114619 25019877 29 17060053696930217510 57527306 92 18269576991199786902 6609424 69 18339083666321214404 9896288 288 17613426754219510330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.82 12.69 8.33 3.87 17.7 21.86 4.33 -2.97 -16.07 -14.11 4.37 2.41 -4.5 -4.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1739.011 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 11 16 30 3 12 37 34 17 33 22 39 32 27 2 7 26 19 24 31 21 10 14 6 36 20 35 23 40 25 29 4 13 28 18 41 9 5 15 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.26 10 -0.23 11 -0.57 12 -0.36 13 -0.49 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.68 20 0.1 21 0.78 22 0.28 23 0.08 24 -0.15 25 -0.15 26 0.09 27 0.28 28 0.42 29 0.87 3 -0.43 30 0.87 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 5 -0.57 50 0.4 51 0.15 52 0.15 56 0.06 57 0.15 58 0.15 59 0.15 6 -0.23 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.23 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 5 acceptor 1 8 acceptor 6 1 13 16 18 19 20 rings 6 19 20 23 24 25 26 rings 6 31 33 34 37 38 39 rings 6 32 35 36 40 41 42 rings 7 1 12 13 14 15 16 17 rings 42 4 4 0 0 0 0 0 1 1