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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00316DAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967816055005545139 10835480 77 18408321085847256611 11273773 42 18059579049635387841 11408170 132 18336274535663820964 11578821 258 18120654902103927476 1200032 147 18334016060235905507 12895837 130 18342174484249149911 13248334 5 18122344571105465451 1361 4 9871209236424079204 1361 87 13398332621689180053 14359421 15 12679458656559488829 14394314 77 18340208497530753705 14931854 50 17846503612212434568 15064981 113 16773519858614307956 15145347 29 12829484849427031680 15183329 4 16845576426645519332 15347591 1 18411138026228253539 15439362 3 18341052908610477086 15510800 12 11743543419629808661 15519825 34 15792311392248457873 15685185 35 18413394229089714753 1577012 14 18413102857764236783 15803439 3 16773795913363871583 16087824 20 18409450263358439556 1768 4 18410301281611503849 17780758 139 11675144970039919919 17899979 129 18200035032200121759 18608769 82 18338238292989416731 18643901 69 12607407698308439395 190975 80 8502366729080420222 19302320 297 18113905961211808389 19438510 23 18186803552542489419 20105231 36 11674871170829235080 2026 5 10231763274920396213 20691028 202 18410293631451790425 20715895 44 18410573994253114786 21033648 144 18187355516122970359 21033648 29 17894920619758652339 21033650 10 14764082133703585979 21279426 13 18341905108259167462 21298829 104 18411420588126491565 21307412 95 12894773850021318453 23522609 53 17315084483728999716 23569914 152 17772211725612709278 25025965 108 9367073203191025693 25222932 49 10087646996397210720 25269216 80 17203596117912526141 270888 7 18410011010045573507 2748736 6 18410567375624291089 2838139 119 18268709579551919086 393628 194 18408324406443429501 406291 66 8790876381270444065 4073 2 18187367653067779850 465052 167 8070036567064486042 50009960 94 12174250630018185492 5104073 3 17822005415220012339 5718773 13 9367338233069229301 5911458 16 17844815789999770249 6201320 221 13829021071090591924 6327066 14 18411136927079674279 6328613 192 18337111271879169036 7970288 3 9150877383388701157 96874 4 11242556435760944697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.52 24.77 3.68 1.02 1.59 0.14 0.12 30.05 1.82 2.63 -0.48 2.05 0.11 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 16 28 31 11 20 24 19 2 30 25 7 21 8 12 9 34 29 14 26 15 3 6 13 17 18 10 33 27 5 32 23 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.43 12 0.3 13 0.3 14 0.78 15 0.71 16 0.05 17 -0.15 19 0.4 2 -0.28 20 0.28 21 -0.15 23 0.31 24 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.57 39 0.37 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 49 0.15 5 -0.36 6 -0.66 7 -0.73 8 -0.57 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 2 16 17 18 19 rings 6 22 23 24 26 27 28 rings 6 6 9 10 11 12 13 rings 6 8 18 19 21 22 23 rings 29 0 0 0 0 0 0 0 1 2