774017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 8 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 11 11 12 13 14 15 15 16 16 17 18 17 9 13 10 8 8 10 12 20 12 18 13 10 11 14 19 15 14 21 16 22 17 23 18 24 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 6.5097 -2.1021 0.3271 -5.4312 -3.5406 0.5436 2.426 -4.1649 -1.6503 -0.1864 -2.6194 1.9327 -3.4556 -3.8239 2.7184 4.0994 4.6447 3.7727 -2.5113 0.0144 -4.8324 2.3808 4.7385 4.134 -0.7262 -0.2099 2.3258 -1.28 -2.3954 0.007 -1.4239 -1.2934 1.0477 1.2095 1.9773 -0.1653 -0.091 1.2344 0.9754 0.8141 -0.4648 -1.5412 3.0523 -0.8617 1.6232 1.9977 1.6929 -2.5651 0.0393 -0.009 0.0009 0.0287 0.0031 -0.0393 -0.0362 0.0132 -0.0116 -0.0283 0.0016 -0.0204 0.0068 0.0137 0.0122 0.0297 0.0142 -0.0185 0.0027 -0.0578 0.0262 0.0259 0.0556 -0.0317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BCF8100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.3948 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412265017019177543 11046707 91 18410292501690495817 11806522 49 18335420200756065012 12107183 9 17616813232557311152 12236239 1 18113338588005528628 12596602 18 14836114489896276359 12757275 245 18409730660155070043 13167823 11 18408884014595081218 13288520 33 18410856564504501637 13740256 8 18411701002087530824 13911882 115 17917720071919586406 1420 363 18273497866865377638 14251732 16 18412259567554634792 14252887 29 17274830134132219148 15196674 1 18410575076083706820 15352361 1 18410574002336601571 17834072 33 18334298673790496716 18186145 218 13912618159630487660 18681886 176 18410291424613709544 19141452 34 18409733920230751365 200 152 18343581815877250192 20261772 1 17917989511854341830 20281475 54 18409733962774313885 20374829 77 18335135371462578792 21054139 6 18113898269505259770 21267235 1 18410863165431612982 21709351 56 18113897148307448476 221490 88 18263931097200345976 22485316 2 18336263453191721680 23402539 116 18260825969500942524 23557571 272 18272094868163173892 23559900 14 18412254039040590576 26918003 58 18272084959689556672 2871803 45 18261386763006436211 3004659 81 18186516622345330332 3268164 11 16515680009703275885 335352 9 18410291403117897757 3545911 37 18339360768883781244 4214541 1 18410856525370053281 4325135 7 18333735745222137372 474229 33 18412543206852179030 4921388 177 16371019532943367419 5104073 3 18271520901934955312 559249 180 18334853884038601683 67856867 119 18261395589686865484 7062679 117 18408606954897465902 7495541 125 18130784586248318320 77779 3 18411700950500534892 9709674 26 18409175389360931706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 337.95 13.03 2.09 0.59 6.75 0.18 0 5.51 -0.19 -1.94 0 0.13 -0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 716.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.11 10 0.71 11 -0.15 12 0.43 13 0.22 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 0.16 19 0.15 2 -0.28 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.55 7 -0.62 8 0.96 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 5 2 9 11 13 14 rings 6 7 12 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 3