13309299 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 8 8 8 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 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 11 11 11 12 12 13 13 13 14 14 8 10 10 15 27 5 6 7 8 9 11 16 17 10 13 12 14 18 19 20 21 15 25 22 23 24 15 26 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.214 -2.3636 4.3407 -1.1734 0.2763 -1.5854 -2.0484 0.7058 1.2664 -1.5809 -1.777 2.057 -3.5489 2.6253 3.0204 -2.5258 -0.8892 1.0247 -2.1044 -2.5377 -0.8486 -3.966 -3.9854 -3.8905 2.3519 3.3642 4.8643 1.8701 2.5984 0.4735 -0.7726 -0.4999 -2.2049 0.2487 0.8138 -1.4931 1.6559 -2.9437 1.1583 0.1029 -1.1665 0.1591 -2.2401 -2.7396 -2.5463 -3.9705 -2.4667 -2.9958 0.5334 0.6267 -0.9321 2.1966 -1.9622 -0.3434 0.1033 0.1229 0.1204 -0.2302 -0.1454 -0.4642 -0.1116 0.0171 -0.2082 0.0489 0.842 0.106 -0.116 -0.1203 0.0352 -1.0278 -1.1184 -0.3131 0.6481 1.4692 1.4199 -1.0324 0.742 -0.0458 0.231 -0.1718 0.0529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CB157300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.5503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.397 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342452621646309768 10967382 1 18411699863609876574 11132069 177 18340481261743010632 12382932 28 18340770437285054578 12730499 353 17685489854722509701 13140716 1 18195530521902229121 13221675 6 18411982468147142286 13380535 21 18341343205887012406 13380535 76 18412822460724090774 13538477 17 18260257573223184258 14115302 16 18187651348557705263 14144814 61 18339360768957355008 14325111 11 18268429040498465604 15309172 13 18195255420715079369 15442244 35 18266455404510737658 16945 1 18410860970592360124 193761 8 18050849119803360149 20510252 161 18200594696397988673 20588541 1 18413390946953380703 20645476 183 17971216766670306214 20871998 184 18201161047891551399 21501502 16 18339919299526507278 21524375 3 18125434216269283413 2334 1 17834956751672110909 23402539 116 18341883104771932015 23463225 33 18408882910941317532 23559900 14 18200030626481339766 2748010 2 17980472691818336421 3071541 236 18334844005170910803 3312278 4 18336547226165865786 43471831 8 18118965793742817403 528886 8 18341043094846776802 54173680 148 18337392750380999602 58807428 26 18050003298876696449 69090 78 18342452630167458279 81228 2 18409727400142900281 8809292 202 18335984263227439322 9709674 26 18343023276744725630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.09 5.28 2.73 0.68 3.16 0.51 -0.02 -0.45 -0.13 -2.09 -0.37 -0.13 0.2 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.725 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.23 10 0.71 12 -0.15 13 0.14 14 -0.15 15 0.08 18 0.15 2 -0.57 25 0.15 26 0.15 27 0.45 3 -0.53 4 -0.17 5 0.03 6 0.14 7 -0.12 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 11 hydrophobe 1 2 acceptor 1 3 donor 6 1 4 5 7 8 10 rings 6 5 8 9 12 14 15 rings 15 0 0 0 0 0 0 0 1 3