67534 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 3 5 6 7 18 19 4 22 23 7 24 25 8 10 9 11 26 27 12 14 13 15 16 28 17 29 13 30 31 20 32 21 33 20 34 21 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 0.3126 -2.8986 -0.2597 -1.6325 1.6509 -0.4139 -1.5828 2.1249 -0.4329 2.5779 -1.1368 1.2716 0.1778 3.472 -1.1644 3.9111 -1.8478 -3.823 -2.8049 4.3595 -1.8609 -0.2996 0.3439 -2.3256 -2.0239 -1.1543 -0.9068 2.2862 -1.1419 1.59 -0.3131 3.8442 -1.2009 4.5946 -2.3843 -3.4138 -4.762 -4.1157 -2.432 -3.7845 -2.1376 5.3936 -2.4137 -0.0065 2.6967 0.831 1.3563 0.2754 -1.1747 2.1925 0.0968 -1.6995 0.7302 -1.8784 -0.2689 -1.0372 0.3825 -2.8739 0.9989 -3.0457 1.5893 3.5567 0.8237 -3.5452 0.3147 1.731 0.5174 1.9789 1.6117 3.0395 0.8451 -1.5526 0.1175 -1.2189 0.2653 -3.2778 1.3366 -3.5616 0.8519 1.9652 1.0845 3.0154 3.9812 4.4042 1.0327 -4.4501 0.8141 -0.2014 1.8766 1.4531 0.4397 0.4704 0.1725 -0.876 -0.8377 1.4083 1.4637 -2.0119 -1.9957 -1.1825 -1.1133 1.0933 1.1792 -0.452 -1.3825 -0.2053 -0.1126 2.842 2.0542 1.3595 2.2688 -0.6529 0.3474 2.4506 2.5003 -2.9792 -2.9507 -2.1991 -2.1239 1.8665 1.9699 -1.1524 -0.8767 0.4733 -2.2597 -1.6291 -1.1902 -0.461 -0.3448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000107CE00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.3262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17115293105280578033 11833330 49 18191021412000583633 12035758 1 18128827515575074011 121448 382 18271236136802577857 12788726 201 17970356016516786115 13149001 5 18058995285231454056 13583140 156 18200864176279757928 13681431 1 17402333071142664787 14251764 3 18339086986293860961 14840074 17 16612768325472455192 15163728 17 18046923579661406492 15852999 172 18270971124350934828 16945 1 18339359772430087810 17357779 13 17773023387989019999 1813 80 17764321925628109002 18769570 83 18265898132810205779 20197701 30 18121764059055825914 20567600 347 18265892450393938545 20600515 1 17764048129973834778 21285901 2 18129951194878381271 21304253 335 16769901512494162683 21304303 282 17975935930679901869 21524375 3 18265330612256895793 22182313 1 17417539128715120320 22907989 373 18128274443677395228 23227448 37 18336543944927506792 23419403 2 17486249709803535535 238 59 17912934885092187717 2748010 2 17274280421336491180 404807 78 17896016868397863071 4409770 3 18271807964142176750 81228 2 18196115423428323171 90316 7 18124609822750388370 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 422.21 5.78 3.99 1.96 4.93 0.28 0.17 -3.6 0.26 -6.33 0.7 0.21 0.07 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 902.005 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 3 12 11 5 4 6 8 13 10 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 -0.15 12 -0.18 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.81 20 -0.15 21 -0.15 28 0.15 29 0.15 3 0.37 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 42 0.15 43 0.15 5 0.1 6 0.1 7 0.27 8 0.03 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 2 cation 6 5 8 10 14 16 20 rings 6 6 9 11 15 17 21 rings 7 1 5 6 8 9 12 13 rings 21 0 0 0 0 0 0 0 1 1