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-0.6368 1.0085 0.5491 0.1206 -0.5086 -0.3732 0.0389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062FCCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11887958748277621807 10411042 1 18411419509599434160 10670039 82 17023180492277210837 11273773 42 12252177455747237903 11386260 185 17023189366112311084 11408170 108 18059861654025161983 11409948 8 18271234007632624752 12516196 113 18271805680348469648 12522641 24 17417807401194518088 12592606 108 18342455962872565575 12645989 146 18412262869761986853 12741549 16 17275103929903175497 13248334 5 18051692436706945832 13530399 1 11959428134594203578 13533116 47 18200875179168831640 13673619 4 18411982459626390152 13685833 64 18412827976200375736 13782708 43 18343299301592371753 13811026 1 18408600374981331088 13911987 19 13406794423963149217 14931854 50 17676203542247589634 150020 25 17967529091023830135 15064986 266 18261116279389515385 15183329 4 17821727200718889168 15198563 99 17603853487234584189 15351339 4 17968371235374172050 15461852 350 11963684330243690033 15690457 1 18059853973884768334 1818759 1 18411704287400220418 18603816 31 17418084469355590903 18643901 69 18186240615463536901 19301679 30 17059508327053365764 20105231 36 17968384528809590715 2026 5 18341613660068131078 21033650 10 16660922171618358413 21049683 271 18410578397328816532 21130935 74 18198062693624462883 21150785 3 15719112461241652130 21267235 1 18408324388714303521 21307412 95 17968100854266103963 21682296 61 18412548703961749505 21792961 116 17530685416622289323 23522609 53 18053980399844446713 23559900 14 18261956374364878712 23569917 315 18265619961096609547 23569943 247 18342738507897747323 23576562 1 14346376656724844399 255183 451 18335422378932764716 2851757 41 18410582781445953286 3004659 81 18113901534044193512 3383291 50 18410291415365068018 3991529 128 15213291986883853135 439807 62 18335425673119224694 445580 126 8646772179968182294 4461854 278 17775568646044829246 504579 68 16732984232194848740 5104073 3 11024113161365644412 54039377 194 18343304752037492734 5470011 282 17676775344466062174 5718773 13 18412825781071147886 59755656 215 18040147431733906027 6081469 158 18040432196112025846 636775 8 18187654604185554986 6691757 9 15195272115130658821 9953998 17 12103840164046951045 9962374 69 18271516602498806414 999808 66 18410015424665363838 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 29.25 2.93 0.94 13.28 1.21 -0.07 -27.4 -3.33 2.59 -0.13 -1.75 -0.2 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1283.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 34 46 17 60 59 11 49 33 55 12 18 30 61 8 45 35 53 25 58 40 3 38 26 48 44 37 14 24 31 41 19 13 32 50 23 29 28 43 47 57 2 62 52 54 51 56 21 42 6 10 27 7 20 22 36 4 9 5 15 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 14 0.57 15 0.3 16 0.12 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 -0.15 23 0.17 24 -0.11 25 0.44 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 23 24 25 rings 5 3 27 28 29 30 rings 5 5 15 16 17 18 rings 6 16 18 19 20 21 22 rings 6 8 9 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 3