54740974 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 8 8 7 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 17 17 18 19 19 19 13 16 34 4 11 13 5 6 7 10 8 20 21 9 22 23 9 24 25 26 27 11 14 12 16 17 15 18 28 16 19 18 29 30 31 32 33 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 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 0.3199 3.9934 -0.0944 -1.4701 -1.8546 -2.4033 -3.284 -3.8365 -4.2112 -0.6766 0.3848 1.7253 0.7719 -0.3839 2.2478 2.6726 2.001 0.9598 3.138 -2.0994 -2.386 -3.4381 -3.5442 -3.9311 -4.5424 -5.2494 -4.1501 -1.1772 3.0271 1.1938 2.9677 4.2041 2.916 4.5678 2.9277 -0.2353 0.6987 0.6443 -0.6891 1.8093 -1.1139 1.3514 0.0462 -1.4828 -0.5912 -0.9628 1.7942 -2.8596 1.4459 0.157 -2.3328 -3.2662 2.6589 2.5671 2.2707 -1.9577 -1.4547 1.1971 2.1448 -0.2216 0.2069 -3.6011 -2.6917 -4.328 3.2432 2.4282 3.2952 0.5444 -0.0459 -0.0059 0.0061 0.0236 0.0124 0.0132 0.0203 0.3395 -0.3814 0.0157 0.0119 0.007 -0.0201 0.0206 -0.0174 -0.0051 0.0124 0.0195 -0.0262 0.7428 -0.9813 -0.6615 1.0298 1.4223 0.0689 -0.1549 -1.4655 0.0246 0.0099 0.0232 -0.937 0.0154 0.8375 -0.0326 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034347EE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.0334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.756 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17551494971301344144 10411042 1 17401768523873664891 10608611 8 18263924354550090541 10693767 8 18058442119240011135 10967382 1 18410575041819037419 10980938 120 18337673014271521043 1100329 8 18410569630556078458 11471102 20 18337948979011003799 11578080 2 16736072592874776758 12553582 1 17834397813376711383 13140716 1 18410572881492796384 13380535 76 18408884053081105307 13583140 156 16806985848842888113 138480 1 18122343480398971650 13897977 150 18409446951700329023 14178342 30 18268981008172759473 14790565 3 18338248123610517692 15042514 8 17688029030222443842 15196674 1 18338799021594867433 15309172 13 18338807809282487193 15442244 35 18052258393146633537 15536298 74 18199748055201350102 16945 1 18266462181568074171 193761 8 17762056936059112614 19591789 44 18410577313920125014 20510252 161 18054233399397721249 20645477 70 18335413518498803717 20905425 154 18125441904044413686 21267235 1 18411708677051839335 21421861 104 17754738221444755619 21501502 16 18339922598304139619 21524375 3 18343020033733024590 221490 88 18336836303461875051 2334 1 18410575084700002193 23402539 116 18271516555312298934 23419403 2 17534594068109654790 23463225 33 18336826385928227179 23558518 356 17973160926820110514 23559900 14 18267859497638135890 238 59 17756663578306444285 25 1 18407758127441219791 2748010 2 18410014316563632550 3071541 12 18339646641885683127 3091708 16 9188187102173006339 335352 9 18410011009470456974 34934 24 18267578022962040551 350125 39 18337678631983223145 352729 6 17977668937209673087 474 4 18410576167427464833 5104073 3 18410012177986645489 5939293 188 18267299820507848770 6138700 20 18267308638899114702 7364860 26 18340206271855894823 7832392 63 18124877854837976505 81228 2 17043724085426670475 8272917 22 18340772542351565159 84936 182 18201997737575215945 9709674 26 18410578345076682135 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.29 5.95 3.57 0.62 2.8 0.83 0 -2.18 -0.1 -1.79 0.03 0.08 0.01 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 845.73 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 11 -0.15 12 0.03 13 0.56 14 -0.15 15 -0.12 16 0.05 17 -0.15 18 -0.15 19 0.14 2 -0.53 28 0.15 29 0.15 3 0.29 30 0.15 34 0.45 4 -0.33 5 -0.18 6 0.18 7 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 5 3 4 5 10 11 rings 6 10 11 12 14 17 18 rings 6 3 11 12 13 15 16 rings 6 4 5 6 7 8 9 rings 19 0 0 0 0 0 0 0 1 3