PC-Compounds ::= { { id { id cid 13472 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 12, 21, 4, 5, 11, 22, 6, 10, 23, 7, 8, 24, 9, 12, 16, 14, 17, 18, 9, 25, 26, 27, 28, 13, 29, 30, 15, 31, 32, 13, 33, 34, 15, 19, 35, 36, 37, 38, 39, 40, 41, 42, 20, 43, 21, 44, 21, 45 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 10, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 8, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 14, bottom 17, below 18, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 48487, 10, -4 }, { -53609, 10, -4 }, { 6017, 10, -4 }, { 1954, 10, -3 }, { -2545, 10, -4 }, { 27363, 10, -4 }, { -16899, 10, -4 }, { 5293, 10, -4 }, { 19536, 10, -4 }, { 29666, 10, -4 }, { -1327, 10, -4 }, { 40386, 10, -4 }, { 42319, 10, -4 }, { -23205, 10, -4 }, { -15168, 10, -4 }, { 30792, 10, -4 }, { -16503, 10, -4 }, { -25366, 10, -4 }, { -3495, 10, -3 }, { -37057, 10, -4 }, { -42769, 10, -4 }, { 7661, 10, -4 }, { 17369, 10, -4 }, { -402, 10, -3 }, { 5895, 10, -4 }, { -76, 10, -4 }, { 18932, 10, -4 }, { 24707, 10, -4 }, { 26578, 10, -4 }, { 31372, 10, -4 }, { 4477, 10, -4 }, { -2273, 10, -4 }, { 42748, 10, -4 }, { 51364, 10, -4 }, { -1427, 10, -3 }, { -20168, 10, -4 }, { 21923, 10, -4 }, { 36926, 10, -4 }, { 36625, 10, -4 }, { -26479, 10, -4 }, { -9883, 10, -4 }, { -13087, 10, -4 }, { -21824, 10, -4 }, { -3908, 10, -3 }, { -42655, 10, -4 } }, y { { 10947, 10, -4 }, { -591, 10, -4 }, { -7822, 10, -4 }, { -7017, 10, -4 }, { 4616, 10, -4 }, { 5645, 10, -4 }, { 4437, 10, -4 }, { 17915, 10, -4 }, { 17734, 10, -4 }, { -18312, 10, -4 }, { -20913, 10, -4 }, { 2547, 10, -4 }, { -12424, 10, -4 }, { -9202, 10, -4 }, { -2133, 10, -3 }, { 6985, 10, -4 }, { 6553, 10, -4 }, { 15781, 10, -4 }, { -10736, 10, -4 }, { 14305, 10, -4 }, { 882, 10, -4 }, { -7596, 10, -4 }, { -6506, 10, -4 }, { 3759, 10, -4 }, { 20319, 10, -4 }, { 26205, 10, -4 }, { 176, 10, -2 }, { 2705, 10, -3 }, { -27474, 10, -4 }, { -20799, 10, -4 }, { -29479, 10, -4 }, { -22089, 10, -4 }, { -14715, 10, -4 }, { -1583, 10, -3 }, { -21753, 10, -4 }, { -30616, 10, -4 }, { 7542, 10, -4 }, { -1325, 10, -4 }, { 1611, 10, -3 }, { 533, 10, -3 }, { -524, 10, -4 }, { 16625, 10, -4 }, { 25952, 10, -4 }, { -2055, 10, -3 }, { 22867, 10, -4 } }, z { { -9877, 10, -4 }, { -13304, 10, -4 }, { 4061, 10, -4 }, { -3067, 10, -4 }, { -208, 10, -4 }, { 966, 10, -4 }, { 6264, 10, -4 }, { 1831, 10, -4 }, { -4032, 10, -4 }, { -1514, 10, -4 }, { 837, 10, -4 }, { -6191, 10, -4 }, { -7925, 10, -4 }, { 3249, 10, -4 }, { 7238, 10, -4 }, { 15918, 10, -4 }, { 21567, 10, -4 }, { 663, 10, -4 }, { -3069, 10, -4 }, { -5647, 10, -4 }, { -7761, 10, -4 }, { 1489, 10, -3 }, { -1388, 10, -3 }, { -11105, 10, -4 }, { 12494, 10, -4 }, { -2908, 10, -4 }, { -14994, 10, -4 }, { -1429, 10, -4 }, { -6643, 10, -4 }, { 9016, 10, -4 }, { 4459, 10, -4 }, { -10038, 10, -4 }, { -18612, 10, -4 }, { -2841, 10, -4 }, { 18153, 10, -4 }, { 4226, 10, -4 }, { 22284, 10, -4 }, { 19561, 10, -4 }, { 17657, 10, -4 }, { 25983, 10, -4 }, { 26644, 10, -4 }, { 24217, 10, -4 }, { 2178, 10, -4 }, { -5151, 10, -4 }, { -9228, 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 "000034A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60354, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30553, 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 { "10366900 7 17918278675186158160", "10498660 4 18334019414705589932", "10967382 1 18337394829392869834", "11315181 36 17988931072216109728", "11370993 70 18338789108657231107", "11796584 16 15698276707838002621", "12011746 2 18412829088253955846", "12236239 1 17917717872916961753", "12403259 415 18412542124193424889", "12403260 363 18263635165379547634", "12553582 1 18339662065588094376", "12592029 89 18114176411449848235", "12670546 177 18343860018030930911", "13224815 77 18060137643568291466", "13571099 22 18412827975656939716", "14790565 3 18050578343754461273", "15163728 17 16010139884033153831", "15196674 1 18410014312284522006", "15209294 21 11819279944829148119", "15238133 3 14562527358316535246", "15375358 24 18408885161535790168", "15420108 30 16472349080996738952", "15536298 74 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"312423 11 16271935938446569928", "3286 77 17417523619250305730", "34934 24 18335979857102449558", "4028521 119 18407477764919080575", "4280585 95 17337038087976374878", "495365 180 17774427374243512554", "5104073 3 18410576167005426947", "69090 78 18272646857323216991", "74978 22 18334582377359277256", "9709674 26 18338797939242146251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42043, 10, -2 }, { 891, 10, -2 }, { 209, 10, -2 }, { 123, 10, -2 }, { 6, 10, -1 }, { 41, 10, -2 }, { 49, 10, -2 }, { -51, 10, -2 }, { -372, 10, -2 }, { -21, 10, -2 }, { 4, 10, -2 }, { 25, 10, -2 }, { -22, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 914451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2279, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "12 0.45", "13 0.06", "14 -0.28", "15 0.14", "18 -0.29", "19 -0.14", "2 -0.57", "20 -0.14", "21 0.54", "43 0.15", "44 0.15", "45 0.15", "6 0.06", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "5 4 6 10 12 13 rings", "6 3 4 5 6 8 9 rings", "6 3 5 7 11 14 15 rings", "6 7 14 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }