68297585 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 35 16 8 7 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 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 11 10 12 7 9 10 13 6 7 22 23 11 24 25 26 27 10 14 15 16 17 28 29 13 18 19 16 30 17 31 32 33 20 34 21 35 21 36 37 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 9.0628 -3.1724 3.3721 -2.6913 5.5816 6.5392 4.2257 -0.7115 2.0267 -2.1273 7.8926 -4.5195 -4.0634 -0.166 0.1123 1.203 1.4813 -5.8818 -5.0063 -6.7939 -6.364 5.4394 6.0201 6.1015 6.6591 3.8133 4.3515 7.8151 8.394 -0.7451 -0.2913 1.6244 2.0823 -6.2247 -4.6813 -7.8531 -7.0879 1.9641 -1.5248 -1.1948 0.9684 -0.4034 0.7915 -0.0607 -0.4627 -0.9526 -0.2096 0.4083 -0.449 0.8474 -1.6226 0.4521 -1.8676 0.2071 -0.732 1.8958 0.3237 1.6214 -0.7643 -1.243 1.6132 1.1586 0.7794 0.2453 0.0615 -0.3525 -2.3611 1.3583 -2.7698 0.9298 -1.7427 2.9133 0.1263 2.4299 0.673 0.2746 -0.4734 -0.1779 0.0822 0.0733 -0.5227 -0.1559 -0.367 -0.0473 0.6481 0.243 -0.014 0.3945 -0.812 0.289 -0.9175 0.4322 -0.0838 0.3581 0.1035 1.1087 -0.4717 0.654 -0.9536 0.0514 -1.5679 1.6822 0.0437 0.9403 -1.2573 0.7241 -1.4614 0.6313 -0.282 0.5015 0.0495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412237100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.3426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333731330011626560 106641 1 18040716995704588184 10835480 77 18338795603239107277 11315181 36 17989208140709310217 12236239 1 18336830797461273711 12741549 16 15647053772820352391 12838862 33 18114451306684250261 13073987 5 18188495658040827523 13288520 33 9439400225296073635 13403585 85 18410012117978525709 13533116 47 14548465670303018726 13540713 5 16952551331838293654 13668630 136 7925916989437185840 13685833 64 11169912784565253086 14123256 10 12751239203520042116 14251764 18 17968096439060412964 14556957 393 15266793212218831176 14598715 104 18341599396212592344 14729087 3 18411698777014994024 14849402 71 18338801220898477456 15048467 5 18343582932547531066 15461852 350 17704067438531979165 15690457 1 13045942426152341392 15706992 2 18059869384311692784 15716309 27 13118004409367023802 16989713 51 17201911759417760711 17093844 174 18186239524810732497 18006028 8 12468637231659821342 20281389 69 18335138670466863028 20554085 129 17774708815415042186 20735858 18 17748827414917681546 21033648 29 18058433474714977280 21130935 74 18261675870008774266 21150785 3 14333407857230072528 21267235 1 18188788175658154271 21304253 13 18334857251504757844 22224240 67 18187081763312587826 23035841 295 10087640390357136311 23402539 116 18410575068374838151 23559900 14 18411416220518966737 23576562 1 14907315585872005216 246663 6 12251899283790138728 24771293 8 18408323311226255764 28498 318 7853579006526780392 2916195 48 18412262835185814440 300161 21 18187646856644463927 33532 11 10881394340752222024 34797466 226 17704079481926225478 3545911 37 18336551534360916127 4073 2 18259991500384884354 465052 167 11458426830485332474 5104073 3 18042694910033741859 559249 180 9223227438929507609 5758199 1 18333169471011696386 59682541 35 18334297603742143176 636775 72 18341895143803750361 6438161 24 10375878455661201756 67856867 119 18187373181064891965 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.11 23.61 1.84 0.8 38.22 0.2 -0.02 14.73 6.06 -0.22 0.21 0.41 0.03 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 897.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 3 13 20 19 23 10 6 17 5 8 4 21 25 9 12 7 2 11 31 14 15 33 28 30 22 18 26 29 24 27 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.23 10 0.33 11 0.23 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 7 0.28 8 0.05 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 5 2 4 10 12 13 rings 6 12 13 18 19 20 21 rings 6 8 9 14 15 16 17 rings 21 0 0 0 0 0 0 0 1 1