24818137 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 16 8 8 8 8 8 8 7 7 7 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 6 -1 10 1 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 11 11 12 13 14 16 16 17 17 18 18 20 20 21 21 22 22 23 24 25 26 11 15 13 23 14 24 18 25 19 10 10 12 15 15 19 27 25 12 13 14 16 17 20 28 21 29 19 22 23 30 24 31 26 32 33 34 26 35 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 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 -0.6293 -4.2892 -4.5783 4.1186 1.8253 7.3889 5.4438 -0.8369 1.3939 6.1235 -2.2044 -2.1155 -3.3547 -3.29 0.0267 -3.7005 -3.2408 3.6824 2.2152 -4.9262 -4.5853 4.7469 -5.2423 -5.3604 5.4764 5.912 1.8666 -3.1483 -2.3548 -5.5073 -4.9445 4.6956 -6.0655 -6.4255 6.939 1.5409 1.6335 -0.9726 0.2447 -2.4433 1.4833 2.5007 -1.0356 -0.1261 1.4321 0.863 -0.5132 1.6928 -1.4042 -0.0448 2.6377 -2.7787 -1.0424 -1.2808 3.1946 -3.22 -1.9133 2.5504 -2.0837 0.1949 -1.1099 0.7746 2.899 -3.3986 3.9679 -4.2387 -2.9928 2.6244 -1.9048 -1.4468 -0.0267 -0.9837 0.0541 -0.0137 -0.0007 0.0031 -0.0105 0.0106 -0.0278 -0.0044 -0.0001 0.0184 0.0008 0.0442 -0.0131 0.9389 0.0631 -0.0138 -0.0213 0.5026 0.0862 -0.0065 -0.6709 0.0796 -0.0065 -0.0019 -0.0417 1.8311 0.0612 0.9838 0.1053 -0.0048 -1.3664 0.0902 0.0044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB1D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338798905663094034 10411042 1 18122626322025199595 10595046 47 18408602591363959850 10669705 176 18411986871511968556 10835480 77 18411694366421269300 10906281 52 17631178481140234297 11101153 10 18265615562015350589 12107183 9 17975689490078946962 12616971 3 16733277776266915094 12788726 201 18335132125211686819 12821665 9 18336548316892562237 12925494 130 18342733018444428449 13073987 5 18408602569962820514 13631057 29 18339076094631253739 14415360 78 18119516653891633653 15131766 46 15407774904083092611 15196674 1 18410575072353235430 1577012 14 18187085045178973468 15778101 99 18411985723927739360 16087824 20 18409729523186410765 17844677 252 18411426119985878722 17980427 23 17894640265825902726 19427546 20 18408604786186778015 20511986 3 18041549269829569111 21033648 144 18335975376855864420 21033648 29 17702928293099210338 21236236 1 18411136927074249991 21304303 282 13408448029479921791 23559900 14 18126286342224217350 2747138 104 18190473842024863226 283562 15 18335419093520185987 32027 91 17769953285284588886 34797466 226 17917722335356152100 350125 39 18412547639210669985 4073 2 18259990375097827266 4214541 1 18410012104813854015 4325135 7 18338799026391092318 497634 4 18334010605622106223 5104073 3 18261392222252690026 5283173 99 18410291393504381753 550186 72 18340206413795875325 5969126 39 18271516607289854111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.76 17.27 3.85 0.68 24.01 0.01 0 4.95 -0.22 -5.64 0.25 -0.47 0.21 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.675 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 36 32 30 8 5 21 23 28 25 13 19 29 31 35 11 22 6 33 24 10 12 26 34 16 15 9 14 17 27 3 18 2 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.96 11 0.04 12 0.23 13 0.14 14 0.14 15 0.44 16 -0.15 17 -0.15 18 0.05 19 0.71 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.01 25 0.22 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.52 7 -0.52 8 -0.57 9 -0.49 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 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 1 8 11 12 15 rings 5 2 13 16 20 23 rings 5 3 14 17 21 24 rings 5 4 18 22 25 26 rings 26 0 0 0 0 0 0 0 1 3