601798 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 8 8 7 7 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 4 1 1 2 3 3 3 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 4 4 5 8 13 9 6 9 7 10 8 11 12 14 15 18 16 19 17 23 20 21 22 15 24 25 17 26 27 1 2 1 1 1 1 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 4.139 2.4501 -0.1888 2.9087 0.6044 -0.2457 -1.589 -1.5205 1.9991 0.3257 -2.8597 -2.6591 0.2898 2.5412 1.7187 -4.0076 -3.9063 -0.3025 -2.9551 0.7435 0.7448 -0.5811 -2.6094 3.6149 2.1613 -4.9879 -4.8103 -0.6829 -2.0852 -1.0639 -0.9192 0.0591 1.1652 0.6715 -0.7219 0.1763 2.4551 1.2842 -1.536 -2.4329 1.4642 2.5883 0.4835 -0.9055 3.3414 2.3664 -2.6747 -2.6725 -3.0976 -2.6187 1.64 3.5809 0.9525 -1.5093 -0.0014 -0.0006 0 -0.0006 0.0001 -0.0003 -0.0003 0 0.0008 -0.0004 -0.0007 0.0004 0.0012 0.0013 0.0007 -0.0004 0.0002 -0.0009 -0.001 -0.9644 0.9667 0.0026 0.0007 0.0017 0.0009 -0.0006 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00092EC600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.3381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408600388029776285 10967382 1 18266740362447189637 10980938 120 18337954609454769840 11132069 177 18410567370954582529 11471102 20 18410288138230479133 11680986 33 18192153908671082074 12032990 46 18410859836784388375 13132413 78 18340769234741697429 13140716 1 18411140238119625649 13380535 76 18121213448601513728 13897977 150 18337951306930679437 14144814 61 18411138077877578585 14178342 30 17836067250016115008 14325111 11 18338517546855631041 15196674 1 18410856589720462853 15219456 202 18336545014452789673 15442244 35 18412265012787292897 15536298 74 18343301508941817832 16945 1 18266740190637967781 17804303 29 18410016532946176845 18186145 218 18342747346517864405 193761 8 18050568748517135014 200 152 18131622401339611821 20559304 39 18411138086251339208 20645477 70 18411415142123394975 21267235 1 18411146826494072687 21501502 16 18339644559137761485 221490 88 18263933292018564835 2334 1 18338799030110961997 23366157 5 17968936530321590092 23402539 116 18342166740196664422 23463225 33 18410012117535063189 23559900 14 18341044207233081872 2748010 2 18409726291793632413 3071541 12 18338801246414631828 3071541 158 18334012782901856996 335352 9 18338798897362667093 34934 24 18337945671601368626 350125 39 18410017654302224433 5104073 3 18410857702713053473 7364860 26 18341331209880051720 8809292 202 18260271871338202299 9709674 26 18265336286077778043 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 328.15 6.13 2.66 0.6 1.7 0.14 0 -0.86 0 -1.27 0 0.05 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 742.455 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 0.26 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.52 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.05 4 0.91 5 -0.15 8 -0.15 9 0.13 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 5 3 5 6 7 8 rings 6 5 6 9 10 14 15 rings 6 7 8 11 12 16 17 rings 17 0 0 0 0 0 0 0 1 1