3083601 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 9 12 17 32 6 26 27 5 6 18 19 7 8 20 21 10 22 11 23 10 11 24 25 13 14 15 28 16 29 17 30 17 31 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 0.9918 5.0727 -5.9161 -4.2865 -2.8914 -4.5565 -2.5982 -1.8798 -0.2813 -1.2932 -0.5747 2.0173 1.8808 3.1515 2.9138 4.1843 4.0654 -4.9971 -4.475 -4.4054 -3.8522 -3.377 -2.0963 -1.0704 0.1884 -6.0681 -6.5814 1.0048 3.245 2.8176 5.0762 5.7898 1.7015 -1.9943 -1.9344 -0.1661 0.3273 -1.4477 1.2229 -0.1069 1.2506 1.6846 0.3547 0.7732 -0.4289 1.072 -1.3641 0.1368 -1.0813 0.6174 -0.3443 -1.267 -2.2354 1.5672 -0.8022 2.3816 0.0174 -2.104 -1.2082 -0.6633 2.0197 -2.3092 0.3691 -1.6337 0.2211 -0.0375 0.1192 -0.4734 -0.2899 0.3277 0.7383 -1.1466 0.0533 0.9099 -0.975 0.1561 0.8265 -0.5771 0.7617 -0.6419 0.0275 -0.1777 -1.5407 1.3981 0.0362 1.4137 -1.9533 1.7131 -1.6715 -0.8745 0.3825 1.4241 -1.0989 1.2891 -1.2176 -0.5871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F0D5100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.4162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16081091450555904404 10498660 4 12107795090049851830 11046707 91 18342175522892984216 11543360 7 17458344165010020189 11578080 2 18197472105061736784 11796584 16 18334007303288530015 12236239 1 18412548687087933020 12553582 1 18131342037936589076 12596602 18 17203610427810379579 12633257 1 15482378824536520146 12916754 54 18334858298774787508 13103583 49 17987256567673566363 13167823 11 18408885144271492511 14123255 352 9223229646020666203 14178000 29 18040435520712287437 1420 369 18342740714882663495 14576447 43 18260830367668993834 15238133 3 13039189242661215938 15375462 189 18271518792573320725 17959699 21 8718835279642844567 18915474 69 18408042905416436630 193927 3 18343589524958567591 19422 9 18412268298563874768 19784866 240 18335424538693977279 200 152 18335137583302131961 20157964 124 9655311319384266481 20261772 1 17846495967392297623 20279233 1 16153429437170498496 20281475 54 18336265660778609664 20291156 8 18342171180749554689 20645477 70 18259982686784113524 20871999 31 16298384656640875935 21267235 1 18341900684062758614 212847 35 8430319026204416966 21713013 43 17895186684323639751 22646028 28 18341047437005809564 22950370 63 18411423933900103729 23227448 37 8574418834134163723 23503958 8 18129662984954795202 235170 7 16805589387561424695 23559900 14 18335692884446605681 270888 7 9367337141905339258 2838139 119 10231490566604556259 2871803 45 17821725048323264283 3004659 81 18186235125904534171 312423 11 18342749511076217848 33382 64 18188214303412956643 351380 3 18342175596361284351 4028521 119 11963396223489138695 465052 167 18271530900619170639 5104073 3 18059856142811481560 7970288 3 18413106147604301191 94968 8 18335136509871401416 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.13 10.83 1.9 0.98 4.07 0.36 -0.05 7.82 -0.35 0.19 0.37 0.09 -0.09 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 710.922 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 8 13 10 15 4 3 14 7 12 16 17 9 18 11 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.17 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 2 -0.53 22 0.15 23 0.15 24 0.15 25 0.15 26 0.36 27 0.36 28 0.15 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.45 4 0.14 5 -0.14 6 0.27 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 6 12 13 14 15 16 17 rings 6 5 7 8 9 10 11 rings 17 0 0 0 0 0 0 0 1 2