299006 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 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 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 2 3 9 22 4 6 5 23 24 5 7 11 8 13 10 14 10 12 25 26 27 28 15 29 16 18 17 30 15 31 32 17 19 33 20 34 21 35 21 36 37 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 3 9 22 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 2.1816 1.2518 3.592 1.9841 3.329 -0.1505 1.4385 -0.7958 2.1302 0.0332 4.2291 -2.2355 -0.93 2.3494 3.7331 -2.9809 -2.3191 -2.9861 -4.3861 -4.3838 -5.0843 1.9551 4.3269 3.958 2.8616 1.145 2.3531 -0.4087 5.2974 -0.4693 1.992 4.4263 -2.8794 -2.4954 -4.9545 -4.9189 -6.1699 2.1337 0.9342 1.4906 -0.2243 0.0304 0.8673 -1.4957 -0.4048 2.9596 -1.5659 -1.0207 -0.4608 2.0245 -2.5679 -2.3246 0.7415 1.9623 -1.6577 0.7201 -1.6658 -0.4759 2.7673 1.8747 1.6595 3.7739 3.4086 2.3472 -2.5551 -0.8463 3.002 -3.5897 -3.1606 2.8905 -2.6227 1.6442 -2.6056 -0.4763 0.1773 0.1321 0.3566 0.0695 0.1525 0.1253 -0.0523 0.0011 -1.1085 -0.0943 0.1009 -0.0183 0.2493 -0.1148 -0.0406 0.0986 0.234 -0.1468 0.0838 -0.1603 -0.0452 1.0427 -0.3579 1.3758 -1.0693 -1.2641 -1.9898 -0.19 0.1752 0.3703 -0.2146 -0.0841 0.332 -0.2419 0.1742 -0.2613 -0.055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00048FFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194682553957062546 10616163 171 18268431402846613991 10967382 1 18339360872084003864 11471102 20 18410570699607023270 11578080 2 17314776417686593518 11806522 49 18410012104845476530 11963148 33 17904195180912893867 12107183 9 17910119010417845873 12236239 1 17846499245053464443 12403259 226 18337103471591221356 13140716 1 18050558840391476466 13224815 77 18413390960012316969 138480 1 18410855481793610424 14178342 30 18268136557757809768 14223421 5 18410289194481210493 14341114 176 18412550885778684259 14790565 3 17833837444472333844 14866123 147 17046834045407244058 15042514 8 17762333618169449274 15196674 1 18412261740206485313 15230672 131 13723714989123652979 15442244 35 18340207366987873544 15536298 74 18342738520154154410 16945 1 18337118955237928106 17492 89 18411419509884205731 1813 80 17531249448074019565 18186145 218 17821721745804571779 18681886 176 18342172310879796266 19591789 44 16751291401445010371 200 152 18202841054846415843 20028762 73 18201430380912093495 20645477 70 18334853961079124131 20691752 17 17749392541918297144 21267235 1 18340495482000328651 21421861 104 18188203196015586835 21501502 16 18412269410691255769 221490 88 18408891753873032115 22182313 1 18263061263644948940 2255824 54 18335424603572134772 23366157 5 18114183055584737540 23463225 33 18411700993265494109 23558518 356 18336837394378222257 23559900 14 18411975849602565297 2748010 2 18267296526689737620 2871803 45 18408035208845747555 312423 11 18340784683886578729 335352 9 18267585698200558573 350125 39 18411703170845815056 394222 165 17535741133679018960 4214541 1 18340205185582350001 4409770 3 17106773939191463380 474 4 18115588286979111652 5104073 3 18412826876319490139 59755656 215 18411701023884081868 7364860 26 18413388743988709168 9709674 26 18335987544746061803 9981440 41 17759802941770945024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.17 8.82 3 0.7 5.78 0.47 0.06 -2.53 -0.07 -2.01 0.38 -0.14 0.19 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1004.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.14 10 -0.15 11 -0.15 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 -0.15 21 -0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 5 1 2 3 4 5 rings 6 12 16 18 19 20 21 rings 6 2 4 6 7 8 10 rings 6 4 5 7 11 14 15 rings 6 6 8 12 13 16 17 rings 21 1 0 1 0 0 0 0 1 1