53474663 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 8 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 2 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 12 12 13 13 14 14 15 16 16 16 17 17 17 10 16 11 17 4 6 13 7 6 7 8 12 9 10 18 11 19 11 14 20 15 21 15 22 23 24 25 26 27 28 29 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 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 -2.9821 -3.5327 2.2287 1.2566 0.3273 1.6848 0.0857 -0.6306 -1.2289 -1.9348 -2.2224 2.5833 3.6128 3.9109 4.4542 -3.461 -4.1519 -0.4243 -1.4606 2.1944 3.9563 4.611 5.5292 -4.298 -2.6768 -3.8171 -5.1892 -3.6442 -4.1497 -1.6231 1.0229 0.8273 1.7667 -0.2761 -0.4438 1.1201 -1.2717 1.6147 -0.7499 0.6269 -1.5309 1.0397 -1.3127 0.0119 -2.2544 1.4324 -2.3163 2.6551 -2.528 2.0513 -2.1271 0.1433 -2.9032 -2.8695 -1.5116 1.7015 2.3092 0.618 0.2707 -0.2092 -0.1328 -0.3084 0.0523 0.092 -0.2004 0.2242 -0.2989 0.1206 -0.129 0.2938 -0.1617 0.2637 0.0292 -0.9102 1.0041 0.4141 -0.4881 0.4705 -0.3413 0.415 0.0129 -0.6376 -1.363 -1.631 0.7865 1.4184 1.7355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FF56700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.9947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410287016980517491 10608611 8 18408880741956771084 10616163 171 18412826897430874686 10967382 1 18264206920221666986 11132069 177 18336539443685034544 11471102 20 18335698308794829348 11578080 2 17559658711338531401 11769659 78 18410006654547815174 11806522 49 18264484164608293790 12251169 10 18410579448603312705 12403814 3 17822011969740596861 13140716 1 18409732850277038097 13221675 6 18260549982938522312 13296908 3 18412262839681449702 13583140 156 15913036612735493958 13675066 3 17894638019515944561 13760787 19 18410017632615930276 13760787 5 17675926508388135014 14144814 61 18408321099043485938 14445660 50 18413394215302271257 14576447 43 18125149695818492479 14965852 173 18411417323708129803 15196674 1 18409448098657083050 15375462 189 17967810492732779162 15442244 35 18410012117545612712 15536298 74 18411981360573055160 16945 1 18264199206207130820 18186145 218 17095521799133197434 19050596 39 18335419054453243898 19141452 34 18412545375430537015 19422 9 18409731789462417654 200 152 18271798086160488279 20281475 54 18409727357193253198 21267235 1 18336836363153482762 21501502 16 18409731793614908165 21501925 9 18336817697647256818 221490 88 18190183575270728410 2334 1 18336547221812739755 23402539 116 18408595968545202638 23402655 69 18335699412453776988 23463225 33 18335139769862322876 23557571 272 18131359634465261734 23559900 14 18342172216585817778 2748010 2 18408318908282993950 2871803 45 18261383498784052382 335352 9 18265332811338030902 34934 24 18335133155211818856 5104073 3 18409727378879035218 57096353 35 18261396714740956710 633830 44 17022625256063784556 69090 78 18411134693495914845 7364860 26 18195244649206359944 8809292 202 18259990357490456138 9709674 26 18409172125433849442 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 328.15 7.98 2.13 0.75 1.41 0.44 -0.02 0.59 -0.59 -1.33 0.19 -0.39 0.03 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 723.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.36 10 0.08 11 0.08 12 -0.11 13 -0.18 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 3 0.6 4 -0.71 6 -0.2 7 0.29 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 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 4 acceptor 5 3 4 5 6 7 rings 6 3 6 12 13 14 15 rings 6 5 7 8 9 10 11 rings 17 0 0 0 0 0 0 0 1 1