3239254 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 46 8 8 8 8 8 7 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 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 13 13 13 14 14 15 15 15 16 17 18 18 18 19 19 20 20 21 21 21 23 23 24 24 25 13 19 20 22 17 25 12 22 9 16 34 8 10 17 26 9 27 28 11 12 29 30 12 14 15 20 31 16 21 18 32 33 22 23 19 35 36 37 38 39 40 41 42 43 24 44 25 45 46 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 7 8 10 17 26 3 1 13 1 15 20 31 3 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 46 4.671 3.047 -4.7276 -2.8792 2.9887 0.3551 -3.3701 -1.9987 -0.9979 -3.7163 -1.2619 -2.6212 5.0124 -0.0197 6.5252 0.9622 -4.4772 6.8106 5.8051 4.4751 0.1938 2.3785 -5.297 -6.1216 -5.7362 -3.2903 -2.0575 -1.6987 -4.6488 -3.8632 4.5348 7.0037 6.8769 0.8329 7.8423 6.5951 5.4877 6.2082 4.8617 4.7595 0.4815 0.9882 -0.693 -5.3082 -6.8996 -6.0626 -1.8158 0.3039 -1.7606 3.2997 2.5918 0.0967 -0.2525 -0.8365 0.2631 1.04 1.6124 2.1015 -1.0574 2.2886 -1.1218 1.3278 -1.2896 -2.502 -2.614 0.3549 3.7491 1.5054 -1.8631 -2.7605 -2.6613 0.0269 -1.2759 -1.6335 1.4678 0.8248 -1.5668 -0.3716 -0.9724 -0.7898 -2.6408 -3.2522 -3.6452 -2.2058 0.828 0.9501 4.1429 3.9904 4.2932 -1.6675 -3.3996 -3.1382 0.6848 -0.2665 0.9229 0.3203 -0.1186 -0.092 -0.422 0.003 0.01 0.3591 0.1195 0.2459 -0.4878 0.0718 -0.6077 -0.0575 -0.3197 -0.0711 1.0552 -0.3619 0.1482 -0.1449 -1.2488 -0.5293 0.7873 -1.484 1.0064 -0.6878 -0.0284 1.4246 -1.334 0.0335 -1.6322 -0.1825 0.2622 -0.8413 1.2337 1.988 0.5485 -1.2367 -0.8321 0.8624 0.4793 -2.3114 -0.9212 1.7 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00316D5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.6892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.833 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411699897981171312 10411042 1 18411982494365501405 10595046 47 18335989727116994948 10622 236 17970053453963348338 10693767 8 18126271181274525311 11545043 162 17988353780976380496 11796584 16 18196936570205266612 11809386 21 18335699399473844947 11963148 33 17979631561234258958 12107183 9 18270695186099071065 12166972 35 17967536795810044446 12403259 226 18412259566837943913 12422481 6 17274829051389192927 12760667 363 18411420635392035907 13073987 5 18342459282871710072 13533116 47 18339643468147483560 13540713 4 18268972297900903457 13540713 5 18338818769765674716 13782708 43 17917986149417376374 13862211 1 18341613749903319343 13911852 28 18411698815764619351 13955234 65 17982732183813577857 14123256 34 18343027683634515310 14211702 104 18409728469669157714 14251740 57 18340480149567955914 14347332 77 18410855464660545133 14866123 147 18339367371034375737 14931854 50 17894633626408563698 15019793 15 17833553774799412379 15042514 8 18340488872193392129 15250474 111 18044368323803071482 15519825 34 14979379794834724911 16120349 21 18271255928275446889 17492 89 18410855503178529273 20028762 73 18343581841748164518 21130935 74 17980204407773564187 21267235 1 18411707611720465567 21279426 13 18261382369708280917 21478907 32 18411699906950283893 21585483 132 18055051406164767231 21682296 61 18411421743504297207 21703447 108 18338788014084668992 23522609 53 18051449324092889929 23559900 14 18338789109069265969 23622692 118 18411417306449282332 3004659 81 18113334224266281166 335352 9 18339079294593126533 3383291 50 18334573577083169106 439807 62 18261114084302368695 46194498 28 17314223543869146396 465052 167 18343305890119806998 5104073 3 18131636694210597297 559249 180 18338233743637251029 5718773 13 18411979178361079414 6034566 193 8935000399740382309 6058803 2 18264227841535893692 6431902 208 18410292497380185118 6608658 132 13768194004904158327 70251023 43 18263646328506407217 77188 2 18339924912844061236 7970288 3 18339358664408263751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.16 16.97 4.23 0.85 13.25 1.62 0 -21.93 -0.54 -1.32 0.54 -0.23 -0.43 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 337 405 444 37 292 243 38 106 190 91 368 14 161 4 346 47 129 116 143 458 193 272 447 517 45 332 270 145 24 20 173 157 426 139 355 492 125 325 314 445 295 69 25 136 334 221 12 529 434 461 92 133 323 55 379 123 219 464 239 213 510 137 18 514 3 382 247 452 511 26 80 166 103 16 9 115 101 134 403 358 293 15 31 300 2 485 227 29 163 13 111 237 491 206 304 470 19 50 33 114 478 23 17 81 310 21 8 43 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.06 11 -0.09 12 0.6 13 0.28 14 -0.18 16 -0.24 17 -0.04 19 0.28 2 -0.43 20 0.28 21 0.18 22 0.81 23 -0.15 24 -0.15 25 -0.01 3 -0.28 34 0.27 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.03 7 0.18 8 0.18 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 1 13 15 18 19 rings 5 3 17 23 24 25 rings 5 6 9 11 14 16 rings 6 7 8 9 10 11 12 rings 25 2 0 2 0 0 0 0 1 20