64312709 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 40 8 8 7 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 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 5 29 9 6 8 9 5 6 22 23 7 24 25 26 8 10 11 12 13 27 14 28 15 16 14 30 31 18 20 17 32 19 21 19 33 34 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 5 1 4 7 24 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.7114 -0.4677 0.5031 1.4264 2.7294 0.2905 2.9285 1.8514 -0.5546 4.2368 2.1368 -1.925 4.4929 3.4418 -2.9182 -2.2193 -3.5066 -4.2057 -4.4999 -2.6307 -3.8213 1.2025 1.5057 3.5603 0.1726 -0.6416 5.0647 1.3537 2.6253 5.5055 3.6303 -1.4483 -4.9913 -5.5063 -2.5394 -1.712 -3.4325 -3.5844 -3.2461 -4.8805 2.8428 -2.2381 -0.0835 1.7152 1.735 1.2745 0.4463 -0.414 -1.0138 0.1221 -1.5679 -0.4912 -1.037 -1.8781 -0.7462 0.2668 0.7699 -0.2433 0.5147 -1.5552 1.5809 2.7086 1.0185 1.8854 1.9537 1.3029 0.7834 -2.2465 3.6521 -1.2758 -2.7772 0.4644 -0.434 0.9023 -2.6156 -1.2162 -1.4608 2.634 1.2343 1.5018 0.0543 0.2961 0.2863 1.7337 0.9535 0.8227 0.1927 -0.125 0.2176 -0.2148 -0.8772 0.0452 -0.9379 -1.2732 0.9908 -1.0881 -1.2758 0.8031 -0.3302 2.2135 -2.4874 2.1388 2.578 1.6534 -0.0302 1.3965 0.031 -1.2012 0.5864 -1.2476 -1.8531 -1.8297 1.5295 -0.4642 1.9582 2.7038 2.9545 -2.3061 -3.3527 -2.7545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D5558500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 16415480445944180839 10165383 225 17896896369655623749 10366900 7 18187364324815777963 10369192 42 17760382371609183772 10498660 4 17604420795999301669 11471102 20 18202004330708256066 11595378 159 15502371189120316229 11796584 16 17749389209863004626 12186901 62 17676491622846850367 12236239 1 16559033779235894059 12403259 415 18333448738375145309 12422481 6 17972292257412003032 12553582 1 17916880036435234198 12623949 98 17766874940379003687 13134695 92 17846494820889171960 13140716 1 18057883744127749258 13583140 156 18186799201292634514 13782708 43 18334867138282187427 13965767 371 14926465552744620543 14251757 17 18336266756010873624 15806764 133 18260838093851111221 15961568 22 17315360485773449340 16945 1 18201727275347806226 17349148 13 16272206388247382927 17357779 13 18272089340614266316 17818456 19 15767550226216788138 1813 80 17273718476215481190 18186145 218 18411412908439512515 18219364 16 18341057401298651891 200 152 17346314873462965218 20511986 3 16200137764659546664 20626108 58 14979372054760233693 20645477 70 18273214214028894598 21033648 29 18335129899838027317 21065201 7 17749110001821540707 21639500 275 17917424379967551200 21756936 100 14274324461560748782 21792961 116 18262254226916922582 22112679 90 16128385873519330979 221357 26 18200585905022063165 23175994 123 18269570367890782406 23402539 116 17774164479258621798 23493267 7 17530963557802226665 23503958 25 17894629249456639261 23526113 38 18336832978798439962 23557571 272 17967817184123163845 23559900 14 18114184082356663238 238 59 18128796664328880421 25 1 18343016700801336698 3082319 5 16559028320200423125 341906 21 16950551169599340853 46194498 28 18335704991495066484 495365 180 17774145929273615800 5161694 15 18408038498474087948 5281201 14 18409449189093733301 6049 1 18261965131807852809 633830 44 18343015571757772237 7399639 24 17406545282866433083 7471813 234 16988839454449875616 7615 1 16271928233216945595 77492 1 16487262079400599379 7808743 9 16951405421420168093 9849439 229 16374640023250700765 9971528 1 17561081385174959202 9981440 41 16409530077597625939 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 9.07 2.19 1.78 1.05 0.53 0.16 0.23 2.78 -1.53 -0.21 1.68 0.23 2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.775 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 23 25 26 18 19 12 6 13 7 20 9 17 11 14 1 8 24 4 10 16 21 5 22 15 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 27 0.15 28 0.15 29 0.4 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 5 0.42 6 0.3 7 -0.14 8 0.12 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 6 12 15 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 7 8 10 11 13 14 rings 21 1 0 1 0 0 0 0 1 1