8546 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 41 42 43 44 45 8 8 8 8 8 8 6 6 6 6 6 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 14 42 15 43 28 44 29 45 28 29 8 9 30 31 10 14 11 15 12 20 13 21 18 22 19 23 16 17 18 28 19 29 32 33 24 34 25 35 26 36 27 37 26 38 27 39 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 0.2094 1.9235 -2.943 5.1909 -0.7463 4.5985 -0.1383 -1.2707 1.1668 -2.5402 1.3717 -3.5795 2.6089 -1.0294 2.1466 -2.0514 3.3634 -3.3186 3.5945 -2.801 0.3863 -4.849 2.8243 -4.0684 0.6175 -5.0905 1.8341 -1.8218 4.4114 -0.2973 -0.0481 -4.1206 4.5482 -2.0696 -0.5736 -5.6631 3.7677 -4.2594 -0.1513 -6.0772 2.0138 0.2156 2.6633 -2.7795 5.8934 1.8165 1.2957 3.7942 1.6047 3.3623 1.8226 -0.5026 0.0817 -0.5605 -0.5191 -1.5192 0.0669 -1.5363 1.2435 0.369 1.8195 0.3518 1.2363 -0.5941 -1.6885 -2.4618 -0.5336 -2.4953 -2.2715 -3.4073 -1.6951 -3.4241 3.0322 1.3121 -1.5108 0.0942 1.6719 -0.624 -2.1895 -2.5147 -0.1007 -2.5276 -3.1735 -4.1334 -2.149 -4.1611 2.6468 1.9198 4.6086 2.252 -0.0718 -2.1248 1.5797 0.2845 1.9731 -1.8991 -1.5818 -0.7905 -0.8206 -0.7846 0.1765 -0.0234 0.8633 -0.0566 -1.1477 0.6921 -0.4724 0.7095 0.5269 -1.5173 0.5129 -0.0174 1.8663 -1.5 1.5123 -0.7515 2.1879 1.4659 -0.7913 -1.9671 -2.4992 1.3032 1.0512 -2.1394 0.0157 0.5601 2.4076 -2.0742 1.7608 -0.7393 2.9651 0.4295 -2.1877 2.1017 0.0612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000216200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.07 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18040992985755100998 10940486 97 17695067699942211158 1100329 8 18046344403526463422 11007060 377 18189067528989865740 11421498 54 18411980277824903195 11578080 2 18118932915821252269 11640471 11 18266752289518779104 11763715 3 17627185144596264390 12107698 1 18059578040064884940 12160290 23 17416395464649604585 12236239 1 18410011065294605943 12553582 1 18131062775585662047 12788726 201 18343867701880131129 13009979 54 18195232339613903170 133893 2 17458915808009052782 13583140 156 17752785540724277337 13726171 33 17703801292531672288 13911987 19 17386580196379453780 13965767 371 17834132852275298308 14178342 30 17908971128499902659 14341114 328 18412825793750477219 14787075 74 18267018538772849228 17138139 8 18049149270379435943 18681886 176 17487612159825213999 19319366 153 18262229040479956559 20511986 3 18336815421414953253 20642791 35 18059289972160270769 20691752 17 18120636170647911429 20715895 44 17616239296642756973 20739085 24 17822579296407851390 21033650 10 17983612738652006732 21133410 230 16388753852077382352 21421861 104 18264496083422134603 21792964 463 17896341159202648669 21814621 53 16878791462389201185 23569917 315 18114179791869639970 23598288 3 18200298928133795647 238918 7 15890237522153933099 34934 24 18272373066564900735 3797600 57 18201431459237923978 392239 28 18339360897748352290 4409770 3 15025527740919185517 469060 322 18186523228195741509 474 4 18113339730129362294 6287921 2 18196646302914315954 7097593 13 17760644772155448202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 8.96 4.11 1.95 0.48 0.33 -0.2 0.48 1.9 0.17 -3.02 -0.43 0.11 -4.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 10 5 6 7 9 2 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.53 14 0.08 15 0.08 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.63 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.45 43 0.45 44 0.5 45 0.5 5 -0.57 6 -0.57 7 0.29 8 -0.14 9 -0.14 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 12 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 28 anion 3 4 6 29 anion 6 10 12 20 22 24 26 rings 6 11 13 21 23 25 27 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings 29 0 0 0 0 0 0 0 1 7