23287618 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 16 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 12 14 14 15 15 18 18 19 19 20 20 21 22 22 23 23 23 9 13 16 23 17 7 8 9 9 17 13 21 10 11 18 24 25 14 26 15 27 13 17 19 16 28 16 29 22 30 20 31 21 32 33 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 38 0.834 -4.9502 3.8804 -0.6413 1.6473 2.7675 -1.7368 -0.921 0.6607 -1.8255 -2.7281 3.3342 2.4479 -2.9055 -3.8082 -3.8968 2.9679 -0.8725 4.6121 4.9586 4.0076 -1.9043 -5.928 -0.1746 -1.887 -1.0653 -2.6681 -2.97 -4.541 0.0626 5.3458 5.942 4.2239 -2.8618 -1.8027 -6.6928 -5.5009 -6.4298 -0.8612 -2.1059 2.0483 1.2468 1.6057 -2.5258 0.3949 2.657 0.8217 -0.2524 0.202 -0.1949 -1.2135 -1.0927 -0.6383 -1.2857 1.2293 3.3941 -0.5407 -1.8795 -2.8262 4.0752 -2.2585 3.0851 2.7986 -0.106 0.6908 -1.593 -0.7452 3.3999 0.2185 -2.1705 -3.886 4.1197 4.6005 -2.9435 -2.7219 -1.3105 -0.9298 0.6056 -0.2213 -0.4729 -0.1532 -0.1849 -0.1985 -0.7202 -0.4661 1.0338 -1.1607 0.0078 -0.3037 1.3041 -0.8905 0.3419 -0.1459 0.5794 0.4568 0.5898 0.2599 1.0907 -0.4223 -1.4017 -1.2202 1.7971 -2.1298 2.2664 -1.683 1.1333 0.7135 0.9404 0.3443 0.5836 2.0341 -0.0419 -1.3181 -0.6443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0163574200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18262249888651436482 1100329 8 16965756049195683794 11578080 2 17130114612476002777 11796584 16 17168416194724302459 12363563 72 18334303054024363063 12596602 18 17274546545520253419 12633257 1 18127426561140191776 13004483 165 18413385436884918771 13083527 12 18410855473371779510 13134695 92 18268709596832333501 13140716 1 18341053999652995585 13533116 47 18341613771488795715 13544653 18 18333736844422483045 13583140 156 14116962301257951892 13911987 19 17829065538554338076 13955234 65 17765156464371246337 14178342 30 18195240010751995560 14790565 3 17543074932060381524 14866123 147 18050005494027010123 15352361 1 18335138691477917571 15927050 60 17117201140349524212 17492 89 18339358557360986078 17980427 23 12895066358531122667 200 152 18412258445792749407 20261772 1 18201996646980706590 20645477 70 18260543459221069478 20832881 197 18334577975751093563 21033650 10 14852157357009508670 21250096 35 18337674217205391659 21279426 13 18187072941792491111 21285901 2 17677039261331565383 21478907 32 18409730638796505529 221490 88 18336263453787658438 23558518 356 18262248711477268320 23559900 14 18259976064034493276 23598288 3 18200595782866562917 3004659 81 17967527986805849766 312423 11 18336838506864214796 314194 84 18266179629092830847 3380486 145 17972335163380280083 3421961 26 18339078323534417257 46194498 28 17314786515534676903 463206 1 18264207087831672643 5104073 3 18124021348776920858 5283173 99 18114168693372641765 5309563 4 18412263960509879191 5486654 36 18117850888999368218 5924683 9 18267862787556620066 59554788 248 17774996843909745532 59755656 520 17972870368525808645 7808743 9 10375569509134960966 79837 15 17552366475198105329 9709674 26 18195807367014944990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.5 10.56 3.99 1.05 0.78 3.35 -0.07 -10.1 -0.99 1.46 -0.92 0.69 0.08 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 962.266 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 37 30 10 38 3 39 14 32 23 33 31 24 16 42 13 22 20 40 15 25 36 9 7 18 41 27 6 5 19 21 29 4 26 34 17 12 28 35 11 2 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.24 10 -0.15 11 -0.15 12 0.09 13 0.41 14 -0.15 15 -0.15 16 0.08 17 0.69 18 -0.29 19 -0.15 2 -0.36 20 -0.15 21 0.16 22 -0.3 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.52 5 -0.66 6 -0.62 7 0.1 8 0.51 9 0.64 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 6 1 5 9 12 13 17 rings 6 6 12 13 19 20 21 rings 6 7 10 11 14 15 16 rings 23 0 0 0 0 0 0 0 1 1