54685821 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 16 8 8 8 8 7 7 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 4 4 5 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 6 9 11 32 15 8 12 15 18 31 10 13 11 15 11 14 24 25 26 16 27 17 28 17 29 30 19 20 21 33 22 34 23 35 23 36 37 2 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 28 29 30 31 32 33 34 35 36 37 -1.213 -1.8552 -0.374 -0.3964 1.5388 -2.4509 1.8898 -3.1561 -0.3034 -2.4517 -0.9837 -2.0459 -4.5206 -3.1797 1.1374 -5.2174 -4.5494 3.2998 3.8944 4.094 5.2832 5.4827 6.0773 -1.6733 -1.2725 -2.9089 -5.0464 -2.6964 -6.2784 -5.0917 1.3915 0.5513 3.2871 3.7057 5.7462 6.1023 7.1586 1.8583 2.2491 2.818 -1.9882 1.2169 1.3205 -0.2225 0.1705 0.402 -0.8549 -0.7633 1.169 0.0415 -1.9821 0.5185 -1.0858 -2.0931 -0.3434 -1.1374 0.3316 -1.2565 0.2127 -0.5813 2.1236 0.4033 0.8913 0.8193 -2.7968 -1.1813 -2.9739 -0.7412 -1.8526 -1.6688 0.9635 -1.8747 0.7378 -0.6739 -0.1591 -1.4039 0.5372 -0.7636 -1.6582 0.9358 0.1724 0.405 -0.4748 -0.2614 -0.5059 2.3642 0.6924 -0.6794 -0.7288 0.2678 -0.4218 0.2267 1.2073 -0.7003 1.2611 -0.6467 0.3341 2.7468 2.4766 2.9781 1.2402 -1.214 0.4781 -0.754 0.8932 -0.9295 1.9356 -1.4868 2.0246 -1.3679 0.3759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342707D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18041005050845717496 107951 10 8070026696423168353 11045515 52 17603860126430785069 11045977 3 17489866059592628507 11046707 91 18410571794723411437 12107183 9 17687177591826729458 12236239 1 18261115179476343958 12596602 18 18343580755225959466 12633257 1 17704081710782195793 12788726 201 18408328769717926656 12839892 36 18343581819777124502 13288520 33 18411138039011772439 13533116 47 18113621226855300436 13544653 18 17749392563677853316 13583140 156 17844788331814111368 13862211 1 18340766039623899287 14142880 1 17987806190016472321 14178342 30 17987532428299546609 14341114 176 17846499257674421256 14787075 74 18333171682734971250 14849402 71 18338792447245630360 16945 1 18200889439272124013 17349148 13 18335989734962968566 17857418 61 18259981578867342858 1813 80 17895484648091380158 19377110 9 18260819415866158968 200 152 17821728338209976104 20600515 1 17917156112342349293 20645477 70 16805597050183838482 21033648 29 15482382059026871770 21267235 1 18336554892503264582 2297311 6 18201729440090483788 23175994 123 16298109804371834917 23366157 5 17977103788412974541 23402539 116 18131347535880025263 23419403 2 17701792566734786873 23557571 272 17703241653796867156 23559900 14 18059007405707810177 25147074 1 18262536860617061285 2838139 119 13901357966998756915 335352 9 18413107282461110869 3411729 13 17629475561167829080 351380 3 18260545640990804290 4015057 19 16660654006481144573 4340502 62 14333137411529107175 4409770 3 18189039916444549533 5104073 3 17985841552011402155 5283173 99 12612750233375907694 542803 24 10303814285221072330 59755656 215 18201726115248311478 633830 44 11239998971366194320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.74 12.29 2.21 1.38 12.32 0.61 0.45 -5.95 2.13 -2.01 -0.17 0.09 0.42 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 953.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 13 10 9 7 5 6 19 11 12 20 2 18 3 14 8 15 17 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.45 10 0.03 11 0.05 12 0.36 13 -0.15 14 -0.15 15 0.62 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.37 32 0.45 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.53 5 -0.57 6 -0.69 7 -0.55 8 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 6 1 6 8 9 10 11 rings 6 18 19 20 21 22 23 rings 6 8 10 13 14 16 17 rings 23 0 0 0 0 0 0 0 1 5