PC-Compounds ::= { { id { id cid 5314 }, 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, 49, 50 }, element { o, o, o, o, n, n, 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, h, h, h, h, h, h }, charge { { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18 }, aid2 { 15, 19, 16, 20, 19, 20, 7, 9, 10, 11, 8, 12, 13, 14, 15, 21, 22, 16, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 18, 19, 47, 48, 20, 49, 50 }, order { single, single, single, single, 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, single, single, single, 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, 49, 50 }, conformers { { x { { 29797, 10, -4 }, { -29795, 10, -4 }, { 19288, 10, -4 }, { -1931, 10, -3 }, { 6673, 10, -3 }, { -66723, 10, -4 }, { 53557, 10, -4 }, { -53549, 10, -4 }, { 78146, 10, -4 }, { 67667, 10, -4 }, { 68869, 10, -4 }, { -68939, 10, -4 }, { -67596, 10, -4 }, { -78128, 10, -4 }, { 42538, 10, -4 }, { -42539, 10, -4 }, { 6365, 10, -4 }, { -6368, 10, -4 }, { 18949, 10, -4 }, { -18958, 10, -4 }, { 53226, 10, -4 }, { 52552, 10, -4 }, { -53263, 10, -4 }, { -52489, 10, -4 }, { 87677, 10, -4 }, { 77595, 10, -4 }, { 76782, 10, -4 }, { 61494, 10, -4 }, { 78098, 10, -4 }, { 64528, 10, -4 }, { 79288, 10, -4 }, { 62353, 10, -4 }, { 66852, 10, -4 }, { -66968, 10, -4 }, { -62427, 10, -4 }, { -7936, 10, -3 }, { -64404, 10, -4 }, { -78023, 10, -4 }, { -61438, 10, -4 }, { -76709, 10, -4 }, { -77623, 10, -4 }, { -87661, 10, -4 }, { 42641, 10, -4 }, { 43072, 10, -4 }, { -42597, 10, -4 }, { -43128, 10, -4 }, { 669, 10, -3 }, { 6375, 10, -4 }, { -654, 10, -3 }, { -6527, 10, -4 } }, y { { -4119, 10, -4 }, { 4108, 10, -4 }, { 16402, 10, -4 }, { -16434, 10, -4 }, { -1168, 10, -4 }, { 1191, 10, -4 }, { -8002, 10, -4 }, { 8011, 10, -4 }, { -11393, 10, -4 }, { 8017, 10, -4 }, { 7394, 10, -4 }, { -7492, 10, -4 }, { -7872, 10, -4 }, { 11431, 10, -4 }, { 2399, 10, -4 }, { -2401, 10, -4 }, { -4234, 10, -4 }, { 4191, 10, -4 }, { 4179, 10, -4 }, { -4207, 10, -4 }, { -14529, 10, -4 }, { -14376, 10, -4 }, { 14451, 10, -4 }, { 14471, 10, -4 }, { -6033, 10, -4 }, { -17799, 10, -4 }, { -17289, 10, -4 }, { 16908, 10, -4 }, { 11165, 10, -4 }, { 2357, 10, -4 }, { 10757, 10, -4 }, { 16157, 10, -4 }, { 1202, 10, -4 }, { -1388, 10, -4 }, { -16257, 10, -4 }, { -10849, 10, -4 }, { -2128, 10, -4 }, { -11002, 10, -4 }, { -16782, 10, -4 }, { 17416, 10, -4 }, { 1775, 10, -3 }, { 608, 10, -3 }, { 8921, 10, -4 }, { 8468, 10, -4 }, { -8838, 10, -4 }, { -8559, 10, -4 }, { -10755, 10, -4 }, { -10527, 10, -4 }, { 10892, 10, -4 }, { 103, 10, -2 } }, z { { -327, 10, -4 }, { -523, 10, -4 }, { -1056, 10, -4 }, { -111, 10, -3 }, { 701, 10, -4 }, { 743, 10, -4 }, { 237, 10, -4 }, { 137, 10, -4 }, { 1511, 10, -4 }, { 12962, 10, -4 }, { -11855, 10, -4 }, { -11716, 10, -4 }, { 13097, 10, -4 }, { 1516, 10, -4 }, { -244, 10, -4 }, { -304, 10, -4 }, { -881, 10, -4 }, { -1209, 10, -4 }, { -751, 10, -4 }, { -926, 10, -4 }, { -8572, 10, -4 }, { 9108, 10, -4 }, { -8738, 10, -4 }, { 8938, 10, -4 }, { 1788, 10, -4 }, { -734, 10, -3 }, { 10623, 10, -4 }, { 11473, 10, -4 }, { 14043, 10, -4 }, { 21781, 10, -4 }, { -11928, 10, -4 }, { -11565, 10, -4 }, { -20644, 10, -4 }, { -20576, 10, -4 }, { -11377, 10, -4 }, { -11697, 10, -4 }, { 21843, 10, -4 }, { 14269, 10, -4 }, { 11662, 10, -4 }, { 10563, 10, -4 }, { -74, 10, -2 }, { 19, 10, -2 }, { 8529, 10, -4 }, { -9328, 10, -4 }, { 8533, 10, -4 }, { -9325, 10, -4 }, { -9686, 10, -4 }, { 8095, 10, -4 }, { 7467, 10, -4 }, { -10309, 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 "000014C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 564595, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10066227 49 12324507719857880680", "10299344 5 15647053763328408217", "11315181 36 16559031610920922947", "12091667 2 13039187005605317599", "13533116 47 13758083948220187294", "13885169 127 17822010891619149409", "13914758 101 15339128917815367418", "14170010 4 18342455963431624496", "14251764 18 18410855468723371333", "14251764 46 18410856555350103526", "15183329 4 18410856559639789568", "15716309 27 15140959560527159843", "16120349 18 18340762741115519356", "17093844 174 18343581842337903649", "17834076 25 17561363980552571522", "18006028 8 18344145890690382625", "20281389 69 18408038507444181264", "20621476 8 18409446964279262980", "21095086 128 15140680284705554337", "21267235 1 18333735710335105292", "21315763 28 18060136523019781048", "22224240 67 17560797736739354510", "23402539 116 18060134350193577773", "23521765 1 18341894086539083799", "246663 6 15791734087590997458", "28498 318 18336264557404485846", "33532 11 17313380098566298906", "33684 2 18410855447248547651", "34797466 226 16845294956391472336", "3545911 37 18413388734929237135", "57583515 80 12391513092272453447", "59755656 520 16950280741368537307", "8209 1 18410855455843750516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37815, 10, -2 }, { 2756, 10, -2 }, { 12, 10, -1 }, { 93, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 2, 10, -2 }, { 15, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 70997, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 8, 9, 3, 5, 7, 18, 22, 19, 23, 16, 4, 13, 20, 24, 15, 12, 10, 2, 17, 11, 21, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 0.5", "11 0.5", "12 0.5", "13 0.5", "14 0.5", "15 0.28", "16 0.28", "17 0.06", "18 0.06", "19 0.66", "2 -0.43", "20 0.66", "3 -0.57", "4 -0.57", "5 -1.01", "6 -1.01", "7 0.5", "8 0.5", "9 0.5" } }, { 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 { 11, 10, 0 } }, { 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 { "4", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation" } } }, count { heavy-atom 20, 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 1 } } }