24818103 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 8 8 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 21 39 23 4 5 6 7 24 8 10 9 11 12 25 13 26 14 27 15 28 16 29 17 18 19 30 20 31 19 32 20 33 21 34 22 35 36 37 23 23 38 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 4 25 12 17 18 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 -4.7495 -6.2999 1.3931 0.0162 2.0367 2.0826 -0.9164 3.2352 3.3775 1.4626 1.4562 -2.2523 3.8595 4.046 2.0868 2.1247 -2.8492 -3.1112 3.2853 3.4196 -4.1801 -4.4446 -5.0788 -0.2882 -0.471 3.6895 3.8816 0.5368 0.455 4.7872 5.0503 1.6413 1.6382 -2.2274 -2.6611 3.7705 3.9393 -5.0932 -5.715 0.0253 0.0194 0.0035 0.0195 -1.2789 1.2657 0.0177 -1.412 1.3595 -2.3903 2.3961 0.0188 -2.6565 2.5837 -3.6349 3.6202 0.0217 0.0164 -3.7678 3.714 0.0222 0.0168 0.0198 0.0449 0.0077 -0.5817 0.5141 -2.3183 2.3638 -2.7627 2.6595 -4.5001 4.5003 0.0226 0.0143 -4.7373 4.6676 0.0151 0.0253 -2.2147 0.1149 -0.1344 -0.31 -0.0485 -0.1182 0.6683 0.6527 -0.6282 -0.6655 0.4068 0.5279 0.7369 -0.6134 -0.5812 0.4216 -0.7988 1.7008 0.12 -0.0885 -0.9601 1.5788 0.2328 -1.2761 1.66 1.1855 -1.0874 -1.2297 0.8235 1.2917 -1.02 -1.0634 0.8321 -1.687 2.6888 0.1871 -0.0786 2.4472 -2.0952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB1B700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.7088 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122346770708326506 10693767 8 18059305279592493518 1100329 8 18339644546849172930 12107183 9 17982182115157823161 12363563 72 18120101584632496442 12553582 1 18196946473962482134 12616971 3 18273211972551968287 12730499 353 18336838605453056361 12788726 201 17181649572746378178 13009979 54 17702111261554771274 13134695 92 18336826377654920750 13533116 47 18410860958504011083 13631057 29 17839457031886348191 13955234 65 18410014351050017394 14955137 171 18410576172287168466 15250474 111 18130212861766973511 15842332 3 17846223241590587593 15927050 60 18123475145027489110 17138139 8 17269449308651430791 17818456 19 17271740377393158329 1813 80 17985557649819240030 18222031 100 18269551633660616758 18681886 176 16271650099809875468 20369508 70 18041275457201459722 20645477 70 18334575728739587427 20739085 24 18057886844756961990 21049683 271 18188504501388793116 21065201 7 16298108674959063651 2132832 1 18129379311081773993 21344244 78 18201147754856780224 2255824 54 18342744022202588790 23559900 14 18410008836201538291 23845131 108 18192149523694583010 3178227 256 18264223542262268960 44802255 64 16305762513393244806 474 4 18269842063116274809 495365 180 18339356487033528592 59682541 52 18267841966515441021 6025842 7 18411138056276154551 633830 44 17986695837390171940 6443956 14 18265051319450566990 6679774 75 18041830836235054946 67856867 119 18343297080861957097 6823239 73 16515697627727715111 7471813 234 18271517585814208544 7615 1 17917994949620366601 77188 2 18193840336887189606 81228 2 17544758924522850576 8272917 22 18412267241658801373 9841814 1 18114455652911748194 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 451.63 11.06 4.55 1.25 17.4 0.22 -0.1 -0.47 -0.48 -10.45 -0.08 1.65 0.08 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 979.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 10 4 5 11 12 15 18 13 6 8 16 17 7 3 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.53 10 -0.15 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.14 23 0.54 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.2 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.5 5 0.1 6 0.1 7 -0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 4 donor 6 12 17 18 21 22 23 rings 6 5 8 10 13 15 19 rings 6 6 9 11 14 16 20 rings 23 0 0 0 1 1 0 0 1 12