13347581 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 10 18 15 16 15 5 7 8 9 19 9 13 14 11 20 12 21 22 11 12 23 24 26 27 28 15 25 17 29 30 31 32 33 34 35 36 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 19 9 22 6 2 1 6 9 13 14 25 15 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 25 26 27 28 29 30 31 32 33 34 35 36 5.9189 -4.8784 -4.7099 2.1004 0.7381 -1.763 2.3096 3.1443 -0.3871 4.6611 3.5991 4.4337 -1.9482 -2.768 -4.2147 -6.3045 -6.8896 6.9584 0.6911 1.5221 2.9817 -0.3214 3.7718 5.2121 -2.5457 -1.5759 -2.9853 -1.4077 -6.6851 -6.5833 -7.9808 -6.504 -6.604 7.0932 6.7989 7.8903 -1.1371 -0.8802 1.2921 0.4355 0.9972 0.787 -0.7976 1.1526 0.2767 -0.619 -1.3284 0.6215 2.2624 -0.0959 0.23 -0.7649 -2.073 -0.359 2.0712 -1.375 2.1196 -0.8008 -2.2926 1.2251 -1.1533 2.8421 2.5559 2.5748 -0.5402 0.044 -2.0198 -2.3202 -2.8948 0.5949 -0.2259 -0.9219 0.1176 -0.1671 0.5951 0.0135 -0.0231 0.0914 0.6087 -0.5477 0.124 0.0831 0.6437 -0.5127 -0.1548 0.2593 0.2572 -0.213 -0.7012 -0.4741 -0.1821 1.0818 -1.0164 0.2573 1.1143 -0.9669 0.3958 0.6967 -0.3241 -1.0558 0.7896 -0.8976 -0.7486 -1.6958 -0.0363 0.0468 -1.5496 -0.3565 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CBAAFD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.2494 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18335704918897411704 106641 1 17561358517929203754 10968037 39 18259988166903926761 11315181 36 18273217500116960097 11524674 6 16415479368118666519 12091667 2 17894917304534139929 12107183 9 17470445127939687672 12236239 1 18412547591807845464 12596602 18 17775566442029383834 13167823 11 18410292493005420803 13288520 33 18413107260775446277 13533116 47 16878213178579114064 13668630 136 18413108359501389767 13862211 1 18412826906437046823 14123256 34 18272374191477417655 14251718 22 18408042892652905960 14251732 16 18272086128068393400 14576447 43 18260546697879352090 15183329 4 17894900812144280709 15348495 7 14548728560676904335 15690457 1 17917424372222116431 15716309 27 17561362898521525951 17834072 33 18408042913763901492 17857418 61 18334856099782920635 18222031 100 17675922110162672156 18681886 176 18411416224644960192 200 152 18408604747015354449 20028762 73 18413668019663323686 20645477 70 18187644674236861034 21054139 6 18334575737329736442 21150785 3 15791733023046048675 21267235 1 18410580586516191587 22288116 15 13118283742057420579 22896161 15 18412825802751712536 22956985 138 17629500604336331166 2297311 6 18131638854647588288 23402539 116 18409165489772375509 23522609 53 18194997125598575240 23559900 14 17968380168288903265 2871803 45 17749105582379073888 29717793 49 18334297560803097532 3004659 81 18113332033252458187 312425 54 14908190780770681311 34797466 226 17561088029953992572 351380 3 18342172293599843135 4214541 1 18334859364006018861 465052 167 18201159948659297127 559249 180 18412824673491805367 7495541 125 18060416940912557520 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 18.13 1.72 0.75 7.56 0.16 0.01 -9.69 2.96 1.6 0.12 -0.02 -0.06 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 718.169 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 5 18 9 2 3 14 6 8 16 12 15 17 7 4 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.14 14 -0.14 15 0.71 16 0.28 18 0.28 19 0.15 2 -0.43 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.57 4 0.03 5 -0.18 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 13 hydrophobe 1 3 acceptor 6 4 7 8 10 11 12 rings 18 0 0 0 2 2 0 0 1 1