54676429 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 17 8 8 8 8 7 6 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 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 19 19 20 20 21 21 22 22 23 24 24 25 17 16 18 10 36 11 37 18 13 25 8 9 26 27 10 14 11 18 13 12 16 19 15 17 28 17 20 21 22 29 24 30 23 31 23 32 33 25 34 35 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 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 1.715 -2.6625 2.6102 -2.18 -0.6275 4.751 -0.0031 1.1662 -1.3017 2.4398 -2.2576 -3.4916 3.5368 0.9705 3.3309 -3.6578 2.0498 -1.482 -4.5222 4.4348 -4.8028 -5.677 -5.817 5.6872 5.7906 0.1138 -0.024 0.0002 -4.4488 4.355 -4.9072 -6.4677 -6.7147 6.5517 6.7442 1.9661 -1.3046 -3.2222 0.7005 2.5584 0.1782 1.7075 0.9683 1.5396 0.6623 0.9939 1.2074 0.3934 -0.0914 0.4105 -0.7064 -0.9785 0.0782 -1.5269 1.1701 -0.7207 -1.7812 -0.3541 -1.1599 -0.9763 -1.2093 0.1586 2.5456 1.6839 -1.1669 -0.8812 -2.8578 -0.2093 -1.6459 -1.3185 -1.8146 0.6614 2.9101 0.4431 -0.0281 -1.6474 0.5298 2.4768 -1.7862 -0.0904 0.9126 0.5723 0.3826 0.3918 1.1173 0.4947 0.0762 0.4366 -0.0595 -0.8754 0.1214 -1.088 1.2064 -0.3768 -1.5459 0.5499 -0.825 -0.5494 -0.3963 0.4897 1.9979 0.5942 2.2793 -0.4975 -2.617 1.1146 -1.331 -0.7951 -0.5191 1.1654 2.7986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03424BCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18040155093538538296 11421498 54 16988571156311899602 12236239 1 17418097632564864377 12553582 1 17845921970592729203 12596602 18 16845287284941494147 12633257 1 12391498802452185295 12788726 201 17131841945548804091 13103583 49 17418382415331063395 13402501 40 18260270763004823587 13533116 47 17988361575930942737 13544653 18 18410015438061923057 13782708 43 18114180800822327154 13862211 1 18341050723347231890 13911987 19 18262816158804624860 14386348 63 17967253109104374395 14767858 380 18340499928203778796 14849402 71 16629667579347449968 15188451 53 14548439376597615421 15238133 3 10519704535643405090 15295992 7 10591747805880848775 15537594 2 18059850671070839815 17357779 13 18113618980091642797 1813 80 17917723400012929228 19377110 9 17275094038571704578 19489759 90 16226047786248748119 200 152 18343582927951948641 20028762 73 18060419097572176910 20645477 70 18408040732142016040 20871999 31 17095239194754135429 21033650 10 15648178452212813567 21267235 1 18202009798549939558 21521721 280 18341614871358879288 22393880 68 17896314702003066174 22950370 63 17775566442003002807 23522609 53 17843433827277391896 23557571 272 17531246153976657925 23559900 14 17240484736058847972 23598288 3 17273417166732131553 2838139 119 11097850804923169631 2871803 45 18333729100390895418 314194 84 18202002118541999618 3411729 13 14763201536426336874 34797466 226 16878241821842753918 351380 3 17632574959364411151 3737641 26 18128825144252304086 46194498 28 17968095365044770236 465052 167 17917714633862709391 484989 97 18264500636330555202 5104073 3 18201153235799428864 5283173 99 17095796634085161821 5385378 56 12750979714428237885 6669772 16 18263351646889727368 6913067 236 18187919573855732322 7970288 3 17988923319357692054 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.9 13.24 2.18 1.42 1.3 0.76 0.02 4.91 -2.27 -1.99 0.01 1.88 -0.3 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1090.786 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 5 9 2 6 8 10 15 14 16 13 4 3 7 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.08 11 0.05 12 0.03 13 0.31 14 -0.15 16 0.08 17 0.18 18 0.71 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.53 5 -0.57 6 -0.62 7 0.28 8 -0.14 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 16 19 21 22 23 rings 6 2 9 11 12 16 18 rings 6 6 13 15 20 24 25 rings 6 8 10 13 14 15 17 rings 25 0 0 0 0 0 0 0 1 6