3575835 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 17 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 17 8 17 31 5 6 7 22 8 23 24 9 11 10 12 25 26 13 27 14 28 15 29 16 30 18 32 19 33 18 34 19 35 20 36 37 21 38 39 40 41 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 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 39 40 41 -6.5994 -3.7143 -2.2561 0.6314 -0.1921 1.5119 1.4321 -1.2571 1.7874 1.6795 1.9999 1.8846 2.5917 2.4126 2.8042 2.6177 -3.4165 3.1002 2.8818 -4.3052 -5.5942 -0.1161 -0.7055 0.432 -1.7554 -0.8273 1.3876 1.3087 1.8126 1.729 -2.0921 2.8196 2.6156 3.2043 2.9886 3.7267 3.4533 -4.5385 -3.7238 -5.3834 -6.1887 -0.4845 -0.4439 0.8918 -0.0845 -0.0658 -1.3238 1.1902 1.0318 -1.8006 1.5919 -1.9224 1.9022 -2.933 2.759 -3.0548 3.0693 0.1539 -3.56 3.4978 0.1901 -0.6048 -0.1502 -1.0334 0.0253 0.9932 2.0317 -1.3332 1.037 -1.5511 1.5952 1.3536 -3.3283 3.0943 -3.5407 3.6416 -4.4414 4.4061 1.2411 -0.1984 -1.6645 -0.2351 -1.9074 1.6728 0.458 0.1161 1.4323 -0.0243 -0.1181 1.4911 -1.2871 -1.4141 1.1164 0.973 -1.4155 -1.6289 0.988 0.7583 0.6423 -0.2781 -0.5427 -0.5905 -0.4418 -0.6891 1.5308 2.327 2.4667 1.3898 -2.1809 -2.2696 2.1165 1.9997 -0.4319 -2.401 -2.6417 1.8731 1.6036 -0.3782 -0.7098 -0.8029 -1.4359 -0.2669 0.3995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036901B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.98 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18271239555828797423 10764073 3 14567533421699031520 11069576 57 18130497583400999143 11315621 136 18343303712387219887 12553582 1 17902816070886479003 12616971 3 18201441338459406619 12788726 201 17107345684974214802 13083527 12 18341037532800825240 13257819 37 17685801393889244524 133893 2 18192176869830354640 13681431 1 18265629692795078608 13968360 50 18339071721995642364 14863182 85 18131059459433066082 15502722 9 18337120045848586473 15842332 3 17845394184101160849 17539 30 17543070078757054774 1813 80 18198342849218421694 20197701 30 18195809802535760160 20388580 30 18341609261904886603 20567600 347 18195813083526550216 20626108 58 18198053677770995491 20645477 70 18410013243465542731 20671657 53 18192149300377109755 20693207 138 17605585252112449139 21054139 6 17914606409370618237 21304303 282 17405687655681742372 21344244 246 18342747329828567174 21452121 199 18270680857391631336 22112679 90 17474710189736919264 23419403 2 18048288104178084104 23559900 14 18186519891374833027 238 59 18265353839587589088 25222932 49 17486478576459229807 3004659 81 18273208674001338783 3057174 1 18121798371844972828 3060560 45 18197216060185043080 312423 11 18271819986472861897 312425 83 18261935407214806869 404807 78 17543054037477328015 44802255 64 17392508858194047460 46194498 28 18261664914174163655 5281201 14 18260544490456312997 59755656 215 18261105292309063628 6025842 7 18339355361936368823 70251023 43 18337392622259565483 7364860 26 18341343231582885368 7471813 234 18269843016609388608 7615 1 17916880023481728513 81228 2 17255143150761360344 81539 233 18263086676565317712 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.19 9.74 4.43 1.76 25.83 0.39 -0.19 2.32 -4.11 -8.95 -0.88 0.52 -0.04 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.502 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 20 52 99 96 68 45 80 54 70 94 92 48 79 63 67 86 91 98 73 59 62 49 65 90 29 69 56 44 83 18 95 57 64 15 4 50 51 74 10 66 2 37 78 93 12 89 87 84 6 25 16 88 26 28 42 77 27 46 21 17 85 81 3 7 14 76 30 34 23 55 53 9 58 97 82 22 24 35 71 13 11 31 36 8 75 60 72 39 47 43 100 40 33 41 32 38 19 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 0.29 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.29 6 -0.14 7 -0.14 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 acceptor 1 3 donor 6 6 9 11 13 15 18 rings 6 7 10 12 14 16 19 rings 21 0 0 0 0 0 0 0 1 2