PC-Compound ::= { id { id cid 5281706 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 9, 13, 15, 22, 12, 29, 10, 17, 30, 21, 34, 9, 10, 12, 10, 11, 13, 14, 17, 18, 16, 24, 15, 23, 16, 25, 19, 20, 26, 21, 27, 21, 28, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -9764, 10, -4 }, { -55426, 10, -4 }, { -22135, 10, -4 }, { 2615, 10, -4 }, { 24908, 10, -4 }, { 64246, 10, -4 }, { -15318, 10, -4 }, { 8636, 10, -4 }, { -18965, 10, -4 }, { -1008, 10, -4 }, { 23189, 10, -4 }, { -25135, 10, -4 }, { 3534, 10, -4 }, { -32446, 10, -4 }, { -42263, 10, -4 }, { -38613, 10, -4 }, { 3077, 10, -3 }, { 29494, 10, -4 }, { 44549, 10, -4 }, { 43273, 10, -4 }, { 508, 10, -2 }, { -64944, 10, -4 }, { -35314, 10, -4 }, { 9576, 10, -4 }, { -4581, 10, -3 }, { 23779, 10, -4 }, { 50424, 10, -4 }, { 48023, 10, -4 }, { -12538, 10, -4 }, { 15306, 10, -4 }, { -64275, 10, -4 }, { -64166, 10, -4 }, { -74891, 10, -4 }, { 66869, 10, -4 } }, y { { 20475, 10, -4 }, { 7495, 10, -4 }, { -26324, 10, -4 }, { -18345, 10, -4 }, { 3778, 10, -4 }, { -3759, 10, -4 }, { -3123, 10, -4 }, { 4632, 10, -4 }, { 10321, 10, -4 }, { -6683, 10, -4 }, { 2451, 10, -4 }, { -13052, 10, -4 }, { 17026, 10, -4 }, { 13915, 10, -4 }, { 402, 10, -3 }, { -9433, 10, -4 }, { 2106, 10, -4 }, { 698, 10, -4 }, { 24, 10, -4 }, { -1385, 10, -4 }, { -1723, 10, -4 }, { -3115, 10, -4 }, { 24389, 10, -4 }, { 25992, 10, -4 }, { -17544, 10, -4 }, { 922, 10, -4 }, { -241, 10, -4 }, { -2734, 10, -4 }, { -27669, 10, -4 }, { 4846, 10, -4 }, { -9616, 10, -4 }, { -8713, 10, -4 }, { 1458, 10, -4 }, { -4768, 10, -4 } }, z { { 1575, 10, -4 }, { 663, 10, -4 }, { -813, 10, -4 }, { -569, 10, -4 }, { -2248, 10, -3 }, { 3272, 10, -4 }, { 389, 10, -4 }, { 109, 10, -3 }, { 1025, 10, -4 }, { 274, 10, -4 }, { 1457, 10, -4 }, { -167, 10, -4 }, { 1673, 10, -4 }, { 1109, 10, -4 }, { 56, 10, -3 }, { -77, 10, -4 }, { -10281, 10, -4 }, { 13805, 10, -4 }, { -9673, 10, -4 }, { 14413, 10, -4 }, { 2675, 10, -4 }, { 78, 10, -4 }, { 1605, 10, -4 }, { 2327, 10, -4 }, { -522, 10, -4 }, { 23056, 10, -4 }, { -18817, 10, -4 }, { 24093, 10, -4 }, { -62, 10, -3 }, { -21593, 10, -4 }, { 8869, 10, -4 }, { -9304, 10, -4 }, { 246, 10, -4 }, { 12584, 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 "005097AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783263, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17631718453651118650", "10062212 137 18187927321686882843", "11370993 70 15913328004775653190", "11646440 116 18059866082030169761", "11963148 33 18335696178814005915", "12011746 2 18412822478505041245", "12107183 9 16738870811228592032", "12236239 1 17822010908888669888", "12403814 3 17530963566803780429", "13140716 1 18267864067963380497", "13533116 47 17676760981879166290", "13862211 1 18411415138070974995", "14115302 16 18186806906521576268", "14386348 63 17847065480097548724", "15042514 8 18338516473599461163", "15099037 51 18411983576818384477", "15196674 1 18339359789921128321", "15375358 24 17846781810186860486", "15788980 27 18040155119313740032", "17804303 29 18341330080350989401", "1813 80 17095805391892937886", "19141452 34 17561079245970133231", "200 152 16732979812984795932", "20279233 1 17703796924496495174", "20645477 70 16128383627647087132", "21033648 29 16773502292150646705", "21267235 1 18410015451004710995", "21279426 13 18055638317385953357", "21781051 124 18115891705455993035", "22224240 67 16415469463976581758", "23175994 123 17203610402029688609", "23402539 116 18272644666705091527", "23536379 177 16298100969703435665", "23557571 272 18131356267569883448", "23559900 14 18272096011167800292", "23569943 247 17486510212840893599", "26918003 58 16630526249840128138", "3004659 81 18259707804766948604", "335352 9 18411417332788707581", "34797466 226 18130516305738565436", "3545911 37 18412825767854111882", "4340502 62 15051732005810705797", "465052 167 17967540085939446643", "5104073 3 18268153231021183337", "5385378 56 18269283365971929867", "542803 24 17748827418927578276", "59755656 215 18340209596546061366", "67856867 119 18189057671818485828", "7495541 125 17749398117376820953", "77492 1 17821449058578764632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1275, 10, -2 }, { 161, 10, -2 }, { 108, 10, -2 }, { 118, 10, -2 }, { 31, 10, -2 }, { -25, 10, -2 }, { 97, 10, -2 }, { 78, 10, -2 }, { 149, 10, -2 }, { 2, 10, -2 }, { -156, 10, -2 }, { -7, 10, -2 }, { -22, 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 { 930127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2215, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 5, 2, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.16", "10 0.47", "11 0.03", "12 0.08", "13 -0.07", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "34 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 0.09", "8 -0.01", "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 { 2, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 13 rings", "6 11 17 18 19 20 21 rings", "6 7 9 12 14 15 16 rings" } } }, count { heavy-atom 22, 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 45 } }