2268 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 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 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 -1.9455 -5.3113 -3.9904 -4.3747 -4.0536 0.8522 0.3874 0.8261 2.0261 2.6216 -1.0384 1.2126 2.9646 3.579 4.3041 4.9084 5.2717 -4.4554 -3.7845 -1.2207 -1.3925 3.3088 4.6037 5.6604 6.3074 -5.42 -3.6448 -4.3762 -2.9599 -4.6816 -3.5097 0.1459 -0.3798 -0.0805 1.1981 -1.239 -1.9659 0.3064 1.6015 1.8907 -0.4737 0.1557 -0.7929 0.8714 -1.474 1.216 -1.1167 0.2282 2.5006 -2.5922 -0.7894 0.9733 -2.5259 2.2614 -1.8851 0.5092 2.6303 2.6754 3.229 -2.6679 -3.0538 -3.1232 -0.8906 -1.7687 -0.3489 0.5954 0.8035 0.2758 0.431 0.3962 0.2015 0.0247 0.6675 0.2538 0.0098 -0.1707 -0.2069 -0.3856 -0.4038 0.0406 0.4755 1.1878 1.3039 -0.1589 -0.2242 -0.5385 -0.5711 -0.4562 -0.6707 0.8515 -0.2373 0.0557 1.3903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.5422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18411125962143926185 11471102 20 18410572894709812380 12236239 1 17775566433560936616 12596602 18 15195560234363662439 12788726 201 17772752667805799329 13675066 3 18059853986769364872 14341114 176 18409175432695258833 15196674 1 18410577292629736002 15788980 27 17775003483586254037 17349148 13 12967123943335647529 17834072 33 18130783460534298461 17844677 252 18410865381534673329 18186145 218 18113332003298554305 200 152 18131070437363959371 20645477 70 18272368646648310630 21709351 56 18412260623283282917 221357 26 18342171194193547869 221490 88 18337960119834377387 23402539 116 18413107238657103100 23402655 69 18411700984928643806 23559900 14 18338506560719652177 4214541 1 18410858750569145201 5104073 3 18412544310083456656 543358 83 18338519612481446248 59755656 520 16805895004849720633 77779 3 18410014346644208301 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.01 12.96 2.24 0.98 2.63 0.03 -0.3 0.12 -2.95 1.61 0.44 1.24 0.12 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 727.245 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 63 23 45 40 57 34 25 10 70 46 11 29 47 61 44 17 21 49 31 69 54 27 62 41 16 19 67 48 68 51 9 28 22 30 2 65 43 59 52 33 38 37 50 53 13 60 55 18 7 66 4 24 56 58 3 6 14 5 36 42 39 35 8 15 20 26 64 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.48 10 0.09 11 0.53 12 0.54 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 3 1.47 4 -0.55 5 -0.55 6 -0.57 7 -0.3 8 -0.06 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 6 acceptor 6 10 13 14 15 16 17 rings 6 7 8 9 10 12 13 rings 19 0 0 0 0 0 0 0 1 1