3081137 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 14 14 14 10 14 13 28 4 11 21 5 7 15 6 16 17 8 9 18 19 20 10 22 12 23 13 24 25 26 13 27 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 4 3 5 7 15 3 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 -2.7467 -3.7306 3.9998 2.6089 1.7393 0.2753 2.5729 -0.5654 -0.2004 -1.9179 4.0923 -1.5529 -2.4117 -2.1627 2.2491 2.1069 1.7909 3.2878 2.8275 1.5879 4.3774 -0.1224 0.4576 5.1397 3.5188 3.801 -1.9314 -4.1747 -1.765 -1.4163 -2.9647 1.5457 -1.0533 0.2002 -0.1007 -0.0701 -0.3295 -1.4584 0.7379 -1.6304 0.4981 1.49 -1.8703 -0.8061 2.8469 0.6497 -0.804 0.8979 -1.4846 -2.2756 -1.6612 -0.5249 1.7275 -2.4666 1.8108 2.269 1.4457 -2.8885 -0.2047 3.1218 2.9459 3.5571 0.2932 0.2289 0.1677 0.5188 -0.7513 -0.4882 1.2207 -0.2166 -0.5237 0.0259 -0.4957 -0.2809 -0.0061 0.3072 1.235 -1.4825 -1.2632 2.0517 0.5365 1.6521 -0.4415 -0.2013 -0.7417 -0.4825 0.0183 -1.5494 -0.3085 0.4006 -0.6756 1.1027 0.5347 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F03B100000024 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.6736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18272652333606849476 12186901 62 18201732755625933788 12251169 10 18190174581793619122 12346645 44 18335137639795992282 12932764 1 17060329730373306862 13380535 76 18124588687764580501 13764800 53 18202006477896667713 13839132 238 18200881655868146436 13897977 58 18338241577858111020 14144814 61 18408601452980939218 14325111 11 18411981325912688438 15219456 202 17917438579414515510 15442244 35 18264485092669252930 15669948 3 18342731961813271422 15775835 57 18408605829536848272 16945 1 18342739637120237463 17834072 32 18339645512304717569 18186145 218 17773891804453278556 19422 9 18261108548226401530 201361 129 18261110751760713810 20510252 161 18272093790089329545 20871998 184 18272654575511362415 21501502 16 18338511937332917450 21524375 3 17983847896342252349 21652331 79 18268430307666915680 22445834 79 18114454591944159778 23236772 104 18187363254915104450 23402539 116 18200867474530012247 23559900 14 18129103312520557958 23598294 1 18411413994860562465 2748010 2 18125456211034371735 3312278 4 18115868679518835130 7097593 13 17972021553716749466 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 6.48 2.32 0.86 4.2 1.13 0.08 1.66 0.65 -1.51 0.19 0.44 -0.16 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 549.741 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 36 25 16 7 35 47 11 26 34 13 18 49 39 8 28 15 17 31 22 42 4 46 40 14 44 48 23 30 21 12 43 24 6 2 27 5 41 29 33 38 19 37 3 10 20 45 32 1 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 10 0.08 11 0.27 12 -0.15 13 0.08 14 0.28 2 -0.53 21 0.36 22 0.15 23 0.15 27 0.15 28 0.45 3 -0.9 4 0.27 5 0.14 6 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 6 6 8 9 10 12 13 rings 14 1 0 1 0 0 0 0 1 3