46948162 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 8 8 8 7 7 7 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 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 27 27 9 13 17 26 6 16 21 17 19 34 18 8 9 12 11 13 10 14 17 16 18 15 28 29 15 30 31 32 33 20 23 22 35 36 37 38 24 26 25 39 25 40 41 27 42 43 44 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 39 40 41 42 43 44 0.586 -1.7495 -6.6404 6.2497 -1.8299 5.9705 2.4161 2.8123 1.0392 0.2536 4.159 3.0679 1.667 0.9224 2.3042 5.1983 -1.1801 4.6921 -3.2099 -3.6643 7.5699 -5.0233 -4.1145 -5.928 -5.4736 -5.4978 -4.5967 4.1406 1.4581 0.3715 2.7963 5.2813 4.2097 -1.2567 -2.9496 7.7712 8.2905 7.6131 -3.8401 -6.99 -6.1788 -4.0042 -3.9423 -5.2193 0.3225 -3.0744 2.6358 1.4083 -0.8017 2.282 -0.8614 0.4681 -0.8991 -2.0343 0.9874 -2.0355 1.1431 -3.1903 -3.1936 0.6098 -2.0245 2.0201 -0.4995 0.7903 1.3837 1.0875 -1.4921 0.095 -1.1948 2.432 3.6356 -2.073 2.1585 -4.1126 -4.1085 -0.1296 2.5968 -0.0162 1.5508 2.3651 1.1587 0.6142 -2.5119 0.3088 -1.9667 3.8445 3.4566 4.5035 0.5437 0.5163 -0.8746 -0.2796 -0.0626 0.7027 -0.0504 0.2519 0.1443 -0.047 0.1926 -0.4664 0.6057 -0.4605 -0.6671 -0.6223 0.1688 0.9871 0.0413 -0.2336 -0.8625 -0.1314 0.4182 0.2458 0.5206 -0.4178 -0.1633 -0.6252 0.9116 -0.6331 -0.9872 -1.4071 1.7641 -0.3618 -0.5388 -1.2992 -0.0722 -1.6371 0.6469 0.3348 0.8151 -1.0573 0.6941 0.0742 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC5F4200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.8227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186805773225346825 10050765 1 18410855468903888542 10369192 42 18409449232354591076 10411042 1 17692534412604958550 10816530 90 18338237047369526118 10835480 77 18410570644316300061 11497681 19 17845370124101252127 12107183 9 18189037721526461338 12293681 160 17846785126181487394 12403259 415 18336836303630524107 12422481 6 17676201373304903636 12633257 1 15864077589286373783 12769317 202 18201994434650029864 13402501 40 18411981394421538953 13540713 4 18336846216162433499 14790565 3 18193840564373153108 14931854 50 18060134293906004209 15081414 286 18343313547534779593 15183329 4 16343988004925047116 15196674 1 18410573947077234587 15927050 60 18339360876928877014 15961568 22 18187365424158958549 18608769 82 18267870652417770803 19053607 189 18339629054048075193 19611394 137 17752780292500894283 20554085 129 17846200182280772466 21033648 144 18342748416397679539 21033648 29 17968106274778341347 21279426 13 18272099279585216950 21756936 100 18340479066703681079 21859007 373 18270671074253105920 22393880 68 17631723984382403446 23559900 14 18124311598003103483 23569914 152 17125095148637137804 2747138 104 18115326578328471971 2838139 119 18341607165929061286 293599 30 18341051917005105794 335352 9 18270967946956013198 3411729 13 18334573517164031858 4058900 60 18334864896224472978 4073 2 18186526496902905971 5104073 3 18188213100742986347 5265222 85 18122634009799758340 552612 73 18261673662858911406 59521270 166 18336267921292443300 59755656 215 18341619217939551300 7288768 16 18113898260725317203 7808743 9 18408880776252952851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 17.66 3.97 0.82 2.07 0.43 0 -16.95 2.14 -1.48 0.41 0.33 -0.14 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.6 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 10 39 26 43 19 8 15 13 28 25 38 24 54 62 5 50 40 42 27 61 21 51 23 55 57 46 6 12 17 29 18 49 59 45 48 22 31 58 52 7 35 3 53 34 14 56 47 9 41 37 36 16 4 30 60 11 32 33 20 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.28 10 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 -0.3 17 0.54 18 0.14 19 0.12 2 -0.57 20 -0.15 21 0.26 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 39 0.15 4 0.31 40 0.15 41 0.15 5 -0.55 6 -0.71 9 0.14 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 5 4 6 11 16 18 rings 6 19 20 22 23 24 25 rings 6 7 9 10 12 14 15 rings 27 0 0 0 0 0 0 0 1 4