PC-Compound ::= { id { id cid 2806120 }, atoms { aid { 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 9, 16, 12, 21, 27, 24, 28, 8, 12, 31, 8, 9, 10, 29, 30, 11, 14, 15, 32, 13, 17, 18, 15, 33, 34, 19, 20, 22, 35, 23, 36, 25, 37, 26, 38, 22, 23, 39, 40, 25, 26, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 26652, 10, -4 }, { 25035, 10, -4 }, { -5358, 10, -4 }, { -57808, 10, -4 }, { -1889, 10, -4 }, { 225, 10, -3 }, { 25694, 10, -4 }, { 15731, 10, -4 }, { 29845, 10, -4 }, { 30652, 10, -4 }, { 39092, 10, -4 }, { -7548, 10, -4 }, { -20586, 10, -4 }, { 39899, 10, -4 }, { 4412, 10, -3 }, { 18275, 10, -4 }, { -28745, 10, -4 }, { -24931, 10, -4 }, { 8848, 10, -4 }, { 21116, 10, -4 }, { -45598, 10, -4 }, { -41252, 10, -4 }, { -37438, 10, -4 }, { 4763, 10, -4 }, { 2035, 10, -4 }, { 14303, 10, -4 }, { -65646, 10, -4 }, { -11513, 10, -4 }, { 17002, 10, -4 }, { 17191, 10, -4 }, { 178, 10, -4 }, { 42573, 10, -4 }, { 43814, 10, -4 }, { 51338, 10, -4 }, { -2551, 10, -3 }, { -19051, 10, -4 }, { 6458, 10, -4 }, { 28542, 10, -4 }, { -47071, 10, -4 }, { -40805, 10, -4 }, { -5266, 10, -4 }, { 16472, 10, -4 }, { -75027, 10, -4 }, { -60774, 10, -4 }, { -68267, 10, -4 }, { -15827, 10, -4 }, { -19745, 10, -4 }, { -684, 10, -3 } }, y { { 39044, 10, -4 }, { -4199, 10, -4 }, { 7955, 10, -4 }, { 9763, 10, -4 }, { -49036, 10, -4 }, { 21055, 10, -4 }, { 17607, 10, -4 }, { 22782, 10, -4 }, { 4354, 10, -4 }, { 26259, 10, -4 }, { -317, 10, -4 }, { 13659, 10, -4 }, { 12648, 10, -4 }, { 21587, 10, -4 }, { 8298, 10, -4 }, { -15459, 10, -4 }, { 1626, 10, -4 }, { 22697, 10, -4 }, { -14187, 10, -4 }, { -27699, 10, -4 }, { 10701, 10, -4 }, { 652, 10, -4 }, { 21724, 10, -4 }, { -37963, 10, -4 }, { -25534, 10, -4 }, { -39045, 10, -4 }, { -1762, 10, -4 }, { -4721, 10, -3 }, { 17951, 10, -4 }, { 33513, 10, -4 }, { 25232, 10, -4 }, { -10611, 10, -4 }, { 28298, 10, -4 }, { 4669, 10, -4 }, { -6335, 10, -4 }, { 31602, 10, -4 }, { -4634, 10, -4 }, { -28555, 10, -4 }, { -8181, 10, -4 }, { 29617, 10, -4 }, { -23975, 10, -4 }, { -48699, 10, -4 }, { -861, 10, -4 }, { -10961, 10, -4 }, { -2145, 10, -4 }, { -57036, 10, -4 }, { -40752, 10, -4 }, { -43654, 10, -4 } }, z { { -8353, 10, -4 }, { 11743, 10, -4 }, { 24451, 10, -4 }, { -10891, 10, -4 }, { -5658, 10, -4 }, { 6895, 10, -4 }, { 181, 10, -3 }, { 11812, 10, -4 }, { 229, 10, -3 }, { -7868, 10, -4 }, { -705, 10, -3 }, { 13618, 10, -4 }, { 7248, 10, -4 }, { -17207, 10, -4 }, { -16799, 10, -4 }, { 7373, 10, -4 }, { 9791, 10, -4 }, { -1394, 10, -4 }, { -2671, 10, -4 }, { 13161, 10, -4 }, { -4952, 10, -4 }, { 369, 10, -3 }, { -7494, 10, -4 }, { -1361, 10, -4 }, { -7074, 10, -4 }, { 8756, 10, -4 }, { -7836, 10, -4 }, { -1603, 10, -3 }, { 21559, 10, -4 }, { 13497, 10, -4 }, { -2114, 10, -4 }, { -6813, 10, -4 }, { -24794, 10, -4 }, { -24057, 10, -4 }, { 1645, 10, -3 }, { -3407, 10, -4 }, { -723, 10, -3 }, { 21036, 10, -4 }, { 6093, 10, -4 }, { -1416, 10, -3 }, { -14943, 10, -4 }, { 13245, 10, -4 }, { -1341, 10, -3 }, { -11244, 10, -4 }, { 2792, 10, -4 }, { -18204, 10, -4 }, { -12789, 10, -4 }, { -25276, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002AD16800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1003891, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11069576 57 18198330759228264767", "11285246 1 17123438257539184006", "12553582 1 17474970726173335010", "12788726 201 17543905067570444154", "13150687 139 18335995250513503180", "13383661 66 17773054148640441367", "1361 2 18261954184395885637", "14863182 85 18270109094587337714", "15849732 13 18260540101273731514", "17138139 8 17843948455059355967", "18681886 176 18409724028994454488", "20465049 17 18411709780932171006", "20764821 26 18125410199276985527", "20775438 99 17772736402358149028", "21304303 94 18271814535684557622", "21344244 181 17987821673030657350", "21641784 216 16749335353412228884", "22393880 68 18342457015202882845", "23559900 14 18051399683371540027", "238 59 18336838528085817768", "26353 1 16828422129549294894", "3060560 45 18333737918518287012", "3298306 158 18409728474016580113", "404807 78 17897174735293069923", "4280585 95 17471855805843410762", "44802255 64 17100355317322329190", "46194498 28 18042118761551140325", "463206 1 18272358820089905325", "484989 97 18266469869596788611", "6669772 16 18130779114549796880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54049, 10, -2 }, { 965, 10, -2 }, { 583, 10, -2 }, { 161, 10, -2 }, { 1416, 10, -2 }, { 801, 10, -2 }, { 17, 10, -2 }, { -638, 10, -2 }, { -468, 10, -2 }, { -29, 10, -1 }, { -157, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -164, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1171488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 14, 13, 11, 41, 52, 18, 6, 62, 43, 68, 69, 4, 5, 25, 56, 63, 34, 44, 47, 22, 60, 16, 40, 61, 59, 55, 32, 65, 24, 49, 67, 30, 26, 33, 9, 35, 57, 45, 42, 27, 58, 48, 21, 39, 23, 29, 64, 19, 10, 7, 2, 46, 28, 66, 20, 12, 8, 3, 17, 36, 38, 15, 54, 53, 37, 50, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.19", "10 0.19", "11 -0.15", "12 0.54", "13 0.09", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "3 -0.57", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.36", "6 -0.73", "7 -0.14", "8 0.44", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 13 17 18 21 22 23 rings", "6 16 19 20 24 25 26 rings", "6 7 9 10 11 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }