17191257 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 16 16 8 7 7 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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 13 14 15 15 16 16 17 18 18 18 10 12 14 16 13 11 12 12 13 27 7 8 19 20 9 21 22 10 23 24 11 25 26 11 14 15 17 28 17 18 29 30 31 32 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -1.8215 4.0973 1.1952 -1.5799 0.4599 -5.6394 -5.3489 -4.621 -3.9594 -3.2407 -2.9264 -0.9008 1.432 2.8273 3.3002 5.285 4.724 6.7171 -5.6145 -6.65 -5.41 -6.1156 -4.7102 -4.848 -3.6924 -3.9891 0.7577 2.6837 5.3026 6.96 6.9813 7.3538 -1.7855 1.2055 1.7343 0.794 -0.4896 -0.3319 1.0244 -1.411 1.5668 -0.8483 0.4959 -0.3329 0.5309 0.0571 -1.2366 -0.028 -1.286 0.341 -0.2035 -0.6673 0.9046 1.7536 -2.2734 -1.7541 2.3955 1.9614 -1.4594 -2.1253 -2.201 0.9249 0.9324 -0.5501 0.0681 -0.017 -0.0146 -0.0106 0.0502 -0.366 0.3013 0.0459 -0.0777 0.0205 -0.0121 0.0322 0.0265 0.0095 0.0136 -0.023 -0.0051 -0.0418 -1.4559 -0.1073 1.3908 0.0162 -0.6241 1.0626 0.5871 -1.1004 0.0806 0.0291 -0.0048 -0.9359 0.8413 -0.0457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0106515900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.0039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 14764349336387621662 10595046 47 18410575114870365804 10968037 39 18408887351615702822 11315181 36 18410295834585208609 12091667 2 18273496784232912647 12107183 9 17689716359426486376 12236239 1 18113899355545994250 12516196 113 18060135449230594784 13073987 5 18409167675467455226 13167823 11 18410853269726879127 13288520 33 18412826897794221791 13533116 47 13686027458226289716 14251718 22 18409729573343662890 14251731 8 18410855451765106549 14251764 18 18410293618276309355 15042514 8 18193560189246122035 15183329 4 18409165497881950315 15196674 1 18410856563934769867 15242433 33 18409449180962623798 17834072 33 18411981386084402636 17834072 8 18410007732742745261 17834076 25 14405186170676634766 17844677 252 18412832403578831129 1813 80 17022625251974403414 19141452 34 18410574010969059239 19489759 90 18341894095609046897 200 152 17989486325181922187 20281389 69 18259982660814343316 20621476 66 18341620257279952249 20645477 56 18407758136131316101 20645477 70 18270964549104599782 20681677 155 18260266351930635282 21267235 1 18410018757602202955 21279426 13 18267022743461546623 23402539 116 18273209798987202309 23536379 177 18410292493179526842 23559900 14 18341888640541937665 239999 70 18272375248630346462 29717793 49 17917718989761361740 300161 21 18410288108271157482 3004659 81 18261958449672664110 335352 9 18410854370187800269 34797466 226 17632585993636690924 3545911 37 18411138038922023528 4073 2 18041284369828233242 4214541 1 18410856564114234857 42788 4 18411699885074131014 4463277 17 18410575093738485588 5104073 3 18410292523080755315 542803 24 17561084700261925289 559249 180 18409444756724497715 59755656 215 18341337708640474054 59755656 520 16950562198648355683 6327066 14 17826223005250637269 67856867 119 18263647423443505756 77779 3 18410012151905377042 9971528 1 18040715887666699788 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.3 15.41 1.67 0.63 6.95 0.07 0 -0.65 0.32 -0.7 -0.02 -0.06 0.01 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 751.043 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 9 7 5 4 1 6 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 -0.14 11 0.05 12 0.44 13 0.71 14 -0.05 15 -0.15 16 -0.14 17 -0.15 18 0.18 2 -0.08 27 0.37 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.49 8 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 donor 5 1 4 10 11 12 rings 5 2 14 15 16 17 rings 6 6 7 8 9 10 11 rings 18 0 0 0 0 0 0 0 1 3