3036156 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 7 7 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 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 3 6 8 10 12 4 7 15 5 16 17 6 18 19 20 21 9 10 22 23 24 11 25 26 12 13 27 14 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 3 1 3 1 4 7 15 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 -2.4408 1.2135 -1.3905 -1.9273 -3.3077 -3.7035 -0.0438 -2.4863 1.1342 0.045 2.356 2.3415 3.5856 4.6241 -1.2924 -2.0212 -1.2958 -3.2407 -4.0173 -4.4864 -4.0623 -1.5408 -2.6875 -3.2683 1.0986 -0.8301 3.2613 5.542 -0.4 -1.93 0.5995 1.408 0.8321 0.1933 -0.0334 -0.8105 0.6489 -1.3073 0.0412 -1.2378 0.7139 1.2821 1.2833 2.4636 1.3563 0.0728 1.5987 -0.5591 0.9585 -1.2734 0.0296 -1.5632 1.6528 -1.8967 -1.7672 1.7843 -0.5608 0.8025 -0.2819 0.9137 1.1958 -0.1201 -0.0019 -1.9583 -0.2726 0.5295 -0.0054 0.5273 -0.2715 -0.4963 -1.1374 0.6308 1.8074 1.9849 1.5206 0.0164 -0.8201 -2.2604 -2.6327 -2.1074 -0.6895 0.7826 0.7584 -0.695 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E53FC00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.0241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17821731628429302956 11132069 177 17386017194633261859 11543360 7 17060058220021422668 12119455 92 17458334269610903388 12186901 62 16988850462282321213 12236239 1 18343021086464099413 12346645 44 18410579470078038792 12491281 212 18201442475586451546 12932764 1 18130777941279822425 13214271 11 18113623387092065781 13296909 8 12612741432760811279 13380535 76 18260831527236356290 14897335 6 18333731347202110114 15219456 202 17095517353572851839 15279307 12 18272647918143495319 15309172 13 18040721376365495114 15342168 16 18041574618763714084 15375358 24 16950278490646995797 15669948 3 17846770802491584015 15775835 57 18342181046226221169 16945 1 18334846234200739602 18186145 218 18334860511246986228 19026448 4 15574706981000905080 19422 9 18201438030242734391 200 152 18334853952868991127 201361 129 18267593411756067856 20279233 1 16370728114848366625 20300324 65 17917149506582609580 20325693 3 16845299353746789741 204376 136 17968101975220600812 20645477 70 18042111077416946959 20715346 28 16660644016460884802 20871999 31 16988559138882135197 21499 59 18260546753524094254 21524375 3 18335138726438568498 21618674 53 18131083631355799753 22094290 60 17060340746668963348 23236772 104 18341896285926349449 23402539 116 18343299288849953356 23402655 69 18341892965558290716 23493267 7 16271936982017958303 23559900 14 14707761798038025218 23598291 2 18200871755968749975 474 4 18336549442575160572 4990 188 18131362886340794636 53748568 43 18272930514069266175 57096353 35 18342728646013739839 57812782 119 15285359522188442969 633830 44 18410020927040540812 77492 1 18271799090871436419 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 7.17 1.53 1.19 3.37 0.3 0.32 -2.65 0.95 0.4 -0.31 -0.86 0.24 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 583.089 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 2 5 1 4 6 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.81 10 0.16 11 0.07 12 0.16 13 -0.07 14 -0.18 2 -0.62 25 0.15 26 0.15 27 0.15 28 0.18 3 0.41 6 0.27 7 -0.14 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 14 hydrophobe 1 2 acceptor 5 1 3 4 5 6 rings 6 2 7 9 10 11 12 rings 14 1 1 0 0 0 0 0 1 1