5338190 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 8 8 8 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 8 9 16 5 8 9 14 23 7 8 10 9 11 12 21 13 22 13 24 25 15 26 16 17 18 19 27 20 28 20 29 30 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 14 5 26 15 16 17 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 -1.1452 -1.1489 2.8229 -0.7663 0.5762 -2.8672 -2.8681 -1.4893 -1.4911 -4.0246 -4.0266 -5.2096 -5.2105 1.4593 2.7934 3.4471 3.6287 4.9367 4.9646 5.6182 -4.0255 -4.0289 0.9023 -6.1463 -6.1479 0.9638 3.1591 5.4428 5.5883 6.7033 2.3211 -2.3242 -0.0065 -0.002 -0.0036 0.6973 -0.6966 1.1567 -1.1589 1.4274 -1.4246 0.708 -0.7026 0.0002 0.0007 -0.0028 0.0049 -0.0022 0.0058 0.0019 2.5109 -2.5082 -0.0062 1.2416 -1.2343 0.0029 0.0077 -0.0051 0.009 0.0023 -0.2614 -0.2519 -1.9485 -0.3127 -0.5167 0.003 0.0063 -0.206 -0.2012 0.1753 0.1817 0.3554 0.3584 0.5177 0.4571 -0.8934 1.6411 -0.8987 1.5403 0.2542 0.1728 0.184 -1.475 0.4951 0.5005 1.4859 2.6198 -1.8571 2.4275 0.2467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051744E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.4606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17748828522623520608 11045515 52 15791727516412361149 12107183 9 16957016112997238072 12236239 1 17676207974289627348 12390115 104 18057895636818806633 12596602 18 17821731662768039984 12616971 3 17240489104172236085 13533116 47 17385718072231940432 13862211 1 18337389452674421167 14341114 328 17821449049471976291 14386348 63 17775289365420988950 14573314 32 17704078364971126889 15042514 8 18267868470542930455 15375358 24 17560799939972940670 17804303 29 18341614854126301409 1813 80 16877945984442930942 19489759 90 18413387635945013267 200 152 16153422844121171549 20279233 1 17632300085889506582 20645477 56 17775279478068695797 20645477 70 14779536860711114400 21033648 29 17131538466869132121 21267235 1 18335428997360699267 22646028 1 17603301548991076808 2297311 6 18341902878717180820 23175994 123 17132398332301619121 23366157 5 17754177797249264733 23402539 116 18342733035765819311 23557571 272 18200883889610317108 23559900 14 18200325329239813502 2838139 119 14907629926718641633 474 4 16951983970948119924 5104073 3 18336270153557215905 542803 24 17894632556559929196 59755656 215 18271249322616245854 602551 16 18341328989524481946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.02 13 1.47 1.16 4.55 0 -0.01 -0.01 -2.21 -1.99 0.09 1.87 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 853.755 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 11 3 4 5 2 7 9 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.05 15 0.01 16 0.54 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.1 5 -0.52 6 0.09 7 0.09 8 0.54 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 6 7 8 9 rings 6 15 16 17 18 19 20 rings 6 6 7 10 11 12 13 rings 20 0 0 0 1 1 0 0 1 3