59734216 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 9 8 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 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 20 12 10 6 10 21 5 7 6 8 11 9 10 13 17 12 15 16 22 14 16 23 18 20 19 24 25 26 27 28 19 29 30 31 32 33 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 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 -1.6969 -0.4522 1.6974 0.5819 1.9678 2.5391 -0.2052 2.8078 -1.6623 0.3267 3.9228 -2.3524 4.1929 -3.7251 -2.345 4.7495 2.2454 -4.4078 -3.7177 -4.4666 2.1134 4.3634 4.8526 -1.8192 5.8268 3.0299 1.5712 1.697 -5.4773 -4.2491 -4.5114 -3.9711 -5.4932 -1.3991 2.7462 1.9458 -0.5144 -0.3611 0.8596 0.4954 -1.4534 0.3119 1.8469 1.0021 -0.6432 -1.3207 -0.8116 1.0986 -0.0937 -2.7832 -0.0251 0.9299 -1.8308 2.8287 1.9544 -2.1647 1.8427 0.0077 -3.5351 -3.1542 -2.7044 -0.144 1.5417 -1.527 -2.8049 -1.9612 -1.3783 -0.6587 -0.4602 0.2889 0.1502 -0.2088 0.0729 0.3888 0.2619 -0.3767 -0.3308 -0.4847 0.2686 -0.3034 1.1898 -0.0902 0.7764 0.6244 1.371 -1.1011 -0.7417 -0.6128 0.4522 1.7825 -0.1832 0.9147 -0.0027 1.721 0.7761 2.0942 -2.1519 -1.0319 -0.7425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038F78C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.5876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18202002153434221583 10090160 65 17967536787726374866 10616163 171 18272934959477170279 11471102 20 18259985998320040620 11578080 2 18057011723637770905 11806522 49 18340766039301573986 12107183 9 17693665813957654147 12236239 1 18343588451670170905 12251169 10 18272655614545119296 12553582 1 18335136462632224346 12670546 56 18060415841564290865 13140716 1 18189901001420654768 13167823 11 18343586243598226611 13544653 18 18041000609348210724 13760787 5 18041286529901110812 13862211 1 18334008377125312722 14576447 43 18339637957435618935 14790565 3 18118698831651088828 15375462 189 18411420587867450816 16945 1 18259988176063774896 17357779 13 17603859009828887197 1813 80 18114478768119637212 18186145 218 16515406265694207705 19141452 34 18342742862730152441 19422 9 18342740719214482619 200 152 18411979191519657643 20281475 54 18341608183667583266 20645477 70 17895475924569540280 21267235 1 18411147934542796650 21421861 104 17825387384348457306 221490 88 17972604560840447075 2255824 54 18263650713493708924 22646028 1 18343020003778841419 22646028 28 18413107273001023631 23175994 123 17168152247387885125 23402539 116 18410571777585779278 23559900 14 16844748429664991052 23598291 2 18341899610035870741 2871803 45 18260825978017153958 34797466 226 16414646011250943376 34934 24 18335701577022478457 46194498 28 17241600801028458935 474 4 18119528984214608440 5104073 3 18272090521487355643 573450 72 18060702779902672571 602551 16 16343695586192156086 6992083 37 18342468006377374241 7064713 232 17917147187041781211 77492 1 18271815643918111897 83771 10 18408040689123809960 9709674 26 18261400983801681954 9981440 41 17188120739731677489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.49 9.3 2.37 1.03 0.64 0.12 0.06 2.96 0.24 -0.64 -0.21 0.92 0.09 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.63 11 -0.15 12 0.19 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.55 30 0.15 4 -0.63 5 0.18 6 0.12 7 0.36 8 -0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 donor 1 4 acceptor 6 3 4 5 6 7 10 rings 6 5 6 8 11 13 16 rings 6 9 12 14 15 18 19 rings 20 0 0 0 0 0 0 0 1 13