68570 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 42 43 44 8 8 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 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 7 40 20 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 3 4 7 8 13 1 1 4 3 9 5 21 2 1 5 4 6 12 22 1 1 6 5 14 10 23 2 1 7 1 3 11 24 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 42 43 44 4.4031 -5.8416 2.6786 2.0486 0.5622 -0.1982 4.1583 1.9656 2.9985 0.4408 4.3903 -0.0578 2.5949 -1.7019 -1.4935 -2.301 -2.538 -3.6924 -3.9196 -4.4968 2.1085 0.4373 -0.0789 4.8493 2.1521 2.3629 2.9633 2.7574 0.2021 0.0093 4.8813 5.0202 0.5104 -0.0424 3.1031 1.5675 3.0738 -1.4781 -1.9865 3.966 -2.1333 -4.1431 -4.5382 -6.0673 0.7948 0.0332 0.6466 -0.6053 -0.7443 0.4964 0.4476 1.8783 -1.7308 1.8167 -1.07 -2.0128 0.6792 0.3754 -2.1654 -0.8917 1.5053 -0.9904 1.3922 0.1451 -0.5181 -0.7927 0.495 1.0304 1.9574 2.7965 -2.5623 -2.1343 1.9649 2.6734 -1.2899 -1.4739 -2.9044 -1.9643 1.5711 0.7113 -0.1868 -2.5076 -2.9444 0.1518 2.498 -1.9688 2.2851 -0.9045 -1.3436 0.2703 0.4091 -0.2378 0.0984 -0.459 0.0157 -0.1678 0.1568 0.0467 0.1685 -0.4915 1.9569 -0.2273 0.0018 -0.0544 -0.2688 0.1238 -0.0995 0.1016 -1.3337 1.188 -1.5536 0.6323 -1.2462 0.2813 -0.5546 1.1466 1.1065 -0.4839 1.1233 -0.6316 -0.204 -1.588 2.3424 2.3281 2.4241 1.0447 -0.5924 -1.9251 -0.4414 0.2789 -0.1304 0.3959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010BDA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18338519771284947038 10759866 29 18187370921990890310 10967382 1 18411135814155435478 11132069 177 18411128147955219289 11578080 2 17057794389455871787 12011746 2 18412266124977815126 12236239 1 17530965782521491253 12251169 10 18408601478724284839 12403259 415 18342449331748996329 12403814 3 17603581924282216789 12553582 1 18335972142856149292 12592029 89 18408605829616262163 12596602 18 16805328820511442865 12788726 201 17988655047010098944 128620 24 12612750224458463704 13140716 1 18194112138885451944 13221675 6 18334572460169111874 13583140 156 14045732764024906022 13675066 3 18273209824319078137 13862211 1 18411131425078913991 14004511 7 18131353011973597537 14178342 30 18052515945330118186 14341114 176 18408611353007066275 14790565 3 18409457959433100597 14866123 147 17047963252417928882 15196674 1 18410011009465155879 15295992 7 17774716562591187955 15536298 74 18343017796017945186 1601671 61 18408888429784642340 16945 1 18266729367362579950 17349148 13 18343577452232584525 17804303 29 18412265072906142549 1813 80 17167581570550668452 18186145 218 17704348883507215257 19591789 44 18266176128103673391 200 152 18059849567912636029 20028762 73 18130219458742002591 20261772 1 18412545439987025619 20510252 161 18271243829062774425 21033648 29 18271511036290094265 21267235 1 18337679624527194686 21279426 13 18125161524226373838 212847 35 18412826871760693450 22854114 59 18341894087061323305 22892500 29 17131823305216516480 23402539 116 18271799130037715485 23463225 33 18408884027216024692 23558518 356 17756421921850429074 23559900 14 18342737425333080802 2748010 2 18339071575766112638 3004659 81 18261396603478150918 335352 9 18410854321993581279 34934 24 18339639044658144766 350125 39 18410015416777367477 351380 180 18411134736635576307 3545911 37 18412265042624911722 4214541 1 18409448051275507149 465052 167 18113343020132333363 474 4 16661500665374500076 495365 180 17275091865007224026 5104073 3 18410009935728633491 537710 114 18410859849890907916 59755656 215 18338515236558585757 69090 78 18343295985788033031 7832392 63 18270112547471972486 9709674 26 18411704313365398047 9999458 23 18113057146950881966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 9.48 2.08 0.92 4.82 0.33 0.25 -0.57 0.29 -0.1 -0.12 -0.8 -0.19 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217 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 16 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 40 0.4 41 0.15 42 0.15 43 0.15 44 0.45 6 0.14 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 donor 5 3 4 7 9 11 rings 6 14 16 17 18 19 20 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings 20 5 5 0 0 0 0 0 1 9