54071934 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 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 16 17 10 16 7 16 15 6 7 15 18 8 9 10 11 19 12 20 13 14 21 14 22 17 23 24 17 25 1 1 1 2 3 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 5 6 7 15 18 3 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 -1.6303 -2.5641 -1.1872 0.335 0.323 1.5295 -0.9861 1.9773 2.2102 -1.8808 3.106 3.3386 -3.0573 3.7866 0.341 -2.3418 -3.2998 0.356 1.4563 1.8798 3.4544 3.8662 -3.7834 4.6646 -4.2099 1.4088 -2.0905 -0.5225 2.8971 1.1412 0.2662 0.3428 -0.2283 -0.0576 0.5376 -1.0465 -0.8758 -0.2035 -1.3702 2.1305 -1.2252 -1.104 1.7644 0.0148 0.2916 -1.4319 -1.1322 -0.0794 -2.0082 -1.6921 2.1791 -1.8382 -0.8646 -1.8627 0.1259 0.1811 0.1543 1.406 -0.9925 1.1943 1.4575 -0.9412 1.1882 0.2839 -0.9911 -0.8368 0.1568 1.0322 2.3284 -1.9665 2.4112 -1.8554 1.9858 0.3237 0.1319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0339127E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.7227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16343696634332954850 11578080 2 18268690822918924633 11725454 13 15624253036480521121 12202030 40 17987230024448421150 12251169 10 17489585654015476834 12403259 327 16630532790875165243 12553582 1 18187085035787627522 12633257 1 16271935908213383371 13294875 104 15043062124813385905 13299463 15 15502665875199975832 13911987 19 16952562271230130020 14817 1 11938669985260817537 15653759 3 16773800272892533618 15906896 17 17390502995974621732 16945 1 17917716759908378769 17804303 29 17274557441894286222 1813 80 18408613551756216774 18186145 218 15140954024382919346 19049666 15 16054932879024751250 200 152 17240487974996854810 20361792 2 18260827102918628022 20671657 53 18115292479765054043 21713013 43 16370732534148766003 21731516 1 18260827077344022490 22112679 90 18338816545146071684 22802520 49 14851605470580585323 232386 152 17775010145164939143 23402539 116 17968382252186376494 23419403 2 17051552389130892305 23526113 38 16298667277888844040 23559900 14 17131847447201482036 23598288 3 17462016357842881444 23598291 2 18264511575152990777 23728640 28 17321802185276916066 6992083 37 18270414801442484393 81228 2 17824806863584081340 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 325.34 5.89 2.1 1.78 1.43 2.02 0.12 -4.02 -0.1 0.2 -0.82 -0.83 -0.26 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 703.476 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 15 17 8 12 3 9 7 14 16 4 13 11 5 10 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 0.19 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.36 16 0.5 17 -0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.62 4 -0.56 5 0.49 6 -0.14 7 0.17 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 6 3 7 10 13 16 17 rings 6 6 8 9 11 12 14 rings 17 1 0 1 0 0 0 0 1 2