25227385 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 17 17 9 8 7 7 6 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 2 3 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 25 26 28 28 28 15 22 27 21 28 6 7 11 9 8 10 29 9 30 31 12 13 14 15 16 19 20 17 32 18 33 23 22 34 21 35 21 36 24 37 25 38 26 26 39 27 40 27 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 7 5 8 10 29 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 0.8187 4.2913 -7.1342 3.1129 0.3543 -0.8815 0.4077 -1.0724 -1.6932 1.1239 1.4356 -3.1106 2.2369 0.6794 1.7604 2.218 2.9052 1.3476 -3.9102 -3.6703 2.4604 3.3253 2.8677 -5.2694 -5.0295 3.6501 -5.8291 2.6051 0.8664 -1.3122 -1.4111 2.5954 -0.1928 1.9648 3.7718 0.9473 -3.519 -3.0695 3.1343 -5.8932 -5.4658 4.51 3.2441 1.5902 2.6722 0.7971 4.1442 -0.082 -4.5154 1.0881 1.2199 0.0489 -0.2523 0.4686 -1.1593 1.7654 0.3258 -1.6505 -1.796 1.7147 2.5167 -2.7785 -2.9239 -0.4866 1.0005 -3.4152 3.217 2.4151 -0.6244 0.8628 3.1662 0.0504 -5.1173 0.4253 -1.3184 0.2287 -1.1645 -1.4524 2.5648 -3.1563 -3.3714 -1.0233 1.6387 2.3858 -1.2554 1.3876 3.7069 -5.9775 -5.5023 -4.4365 2.5289 -1.4266 0.5643 0.4515 -0.4457 0.1142 -1.475 -1.7253 -0.5604 -0.9655 0.053 -0.2679 -1.6481 0.1932 1.4085 -0.8239 -1.172 0.6693 -1.0718 0.8171 -0.0132 -0.3453 1.8872 -0.7907 1.0982 1.0103 0.2943 1.6414 -2.3973 -1.7546 -2.65 -2.5515 0.7399 -1.881 -1.7076 1.5726 -1.9301 1.4598 2.9407 -1.4169 1.9429 1.3972 1.8666 1.496 2.4968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0180F07900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0279 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 16194749191600815786 10721379 63 18341347599433016572 107951 10 18052830422946074212 11578080 2 18194709135630464419 11763715 3 17688896145871229614 12107183 9 17910122317959895305 12156800 1 16445338904067585538 12160290 23 17331932420001151444 12597179 24 18189059865849824674 12788726 201 16534796947676406591 13004483 165 17472989397861912344 13140716 1 18268419304118536614 133893 2 18054191458957680038 13533116 47 18341897386071103235 13540713 5 17917414459379380447 13955234 65 18410014342544446033 14739800 52 17274812580511418065 14787075 74 18338246959863797758 14955137 171 17703232810849731470 15238133 3 16056331510082741219 15475509 35 18261408710922731187 15775530 1 18116979010512336317 15927050 60 18269278035200376814 16090146 7 17543029796427642566 1813 80 18056480543245727199 18681886 176 17060347305268576452 18785283 64 18335414677897361088 20567600 347 18270394039417386818 20600515 1 17479741520032269052 21120745 212 17551251570839589326 21344244 78 17488453088672812731 21421861 104 18272933782623898097 21796203 349 17979106832242401171 22956985 138 18263910090900916930 23366157 5 18410292488721172164 23419403 2 17827683306498148754 23559900 14 18116146680621137277 249999 5 18411700997465379443 25147074 1 17774707745571812751 32027 91 18189889830506681811 3411729 13 18202565094201758697 3552219 110 17773035251190365066 3759504 43 17979076312262480028 376196 1 15551043471741613280 394222 165 17988645232755995939 4015057 19 14638572778345622966 4058900 60 18266475358781309652 4073 2 18264779925490197795 458136 41 18338231669168164101 469060 322 17765164873416669290 474 4 18339926047010346021 5104073 3 18130801036495080891 513532 50 17676490540673282827 563151 40 18124607636664743622 58260988 587 18335433399285452761 5895379 119 16270263457044229241 6786 2 18192716867758127042 79837 15 17906728455591512794 9841814 1 18271249296382042991 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.86 10.35 5.73 1.88 21.85 6.42 0.52 -5.04 0.66 -12.53 1.33 -1.14 -0.18 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 12 11 9 3 7 5 8 6 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 -0.14 11 0.1 12 0.09 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 3 -0.19 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.49 7 0.51 8 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 6 acceptor 5 5 6 7 8 9 rings 6 10 13 14 17 18 21 rings 6 11 15 16 22 23 26 rings 6 12 19 20 24 25 27 rings 28 1 0 1 0 0 0 0 1 1