175967 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 16 8 8 8 8 8 8 8 7 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 7 -1 9 1 1 1 1 1 2 3 4 7 8 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 16 17 17 18 19 19 20 20 21 22 23 23 23 5 6 19 23 14 15 16 9 9 18 14 15 16 24 12 13 25 26 14 27 28 15 29 30 17 18 20 21 21 22 22 31 32 33 34 35 36 2 2 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 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 -4.5076 1.2141 4.0726 1.7733 -4.8761 -5.2305 -1.2042 0.8125 -0.4116 2.2846 4.5032 3.0757 4.6153 2.1401 3.707 1.3508 -0.1096 -0.919 -2.8025 -0.5993 -2.2812 -1.9616 -4.6461 2.0146 5.1729 4.8247 2.74 3.0161 5.6473 4.3395 0.047 -2.9503 -2.3444 -4.0497 -5.6978 -4.2955 -0.6769 -1.7528 1.6376 0.866 -1.7155 0.5875 3.265 2.6462 2.415 0.0555 -1.8837 -2.4048 -0.5746 -1.3937 0.4664 0.3959 0.1584 1.1441 -0.3528 -1.0751 0.8859 -1.3333 -1.3604 0.6474 -2.628 -1.7321 -2.6057 -3.3372 -0.2108 -0.703 -1.8424 1.635 -2.3071 -2.273 -1.5914 -0.6226 0.0482 -1.5512 -0.1818 1.7734 0.9997 0.0424 -0.8402 -0.2328 -0.3709 -0.3983 -0.2212 -0.2015 0.5427 -0.822 -0.0689 0.7195 0.5415 0.0189 0.2396 0.9189 -0.1339 0.766 -1.5879 -1.2828 0.2237 -1.2594 0.8214 -0.773 0.4996 1.5946 1.3347 -0.5496 1.0582 -1.6431 -1.7707 -2.3122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002AF5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18262249845812754098 10906281 52 18189916346859112408 11578080 2 16300040529864061316 116883 192 18337676317054080844 12236239 1 14836406943141269882 12403259 226 18267019467092511328 12403260 363 18262515893234957666 12403814 3 18201995495812919903 12596602 18 15841546405310227251 13544653 18 18273217499615579155 13583140 156 15554157061396364443 14115302 16 17167872988192137042 14790565 3 17401488143992457897 15196674 1 18409451384001031521 15848700 24 18410847785264326945 16945 1 18263653866363402242 17357779 13 18334846221706416669 17492 89 18265051323909792202 1813 80 18339942453911445517 18186145 218 17530679940143315163 19141452 34 18202282485949703039 19862831 5 17168146723690488843 200 152 18060700584974242507 20344682 1 18343303686516435340 20374829 77 18410009905943761267 20600515 1 17895486894179771775 20645477 70 18262238931604211042 21033650 10 16660925465825969685 21267235 1 18410303488517759794 21285901 2 18339366262357696583 21501502 16 18269564849137342952 23402539 116 18409163294737969599 23557571 272 18338801091784935020 23559900 14 18260832626758267114 2871803 45 18335984186107938458 3004659 81 18040436581643068514 3286 77 17704066296202540474 34934 24 18263923413967992616 4340502 62 16844433011514156986 46194498 28 17970611112511130575 5104073 3 18341615875785011314 5283173 99 18114734924475478765 6913067 236 18270664446574735562 7364860 26 18122630719327594089 81228 2 18188224090889381321 9709674 26 18337961073755356466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.11 9.83 2.66 1.13 4.46 1.38 0.04 -4.53 0.53 -0.54 0.68 0.37 -0.27 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 912.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 15 8 4 18 17 22 12 16 2 9 13 10 14 3 7 19 11 21 6 5 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 1.2 10 0.18 12 0.06 13 0.06 14 0.45 15 0.45 16 0.42 17 0.09 18 0.13 19 -0.01 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.11 3 -0.57 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.65 6 -0.65 7 -0.52 8 -0.52 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 23 0 0 0 0 0 0 0 1 8