PC-Compounds ::= { { id { id cid 5280866 }, 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 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 4, 5, 6, 8, 22, 23, 7, 10, 24, 25, 26, 27, 28, 29, 9, 11, 9, 30, 31, 12, 32, 33, 34, 35, 13, 36, 14, 15, 37, 38, 39, 16, 40, 17, 41, 18, 42, 19, 20, 43, 44, 45, 21, 46, 47 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 32, right 12, rtop 36, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 40, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 41, right 17, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 46, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 87228, 10, -4 }, { -45579, 10, -4 }, { -56566, 10, -4 }, { -34179, 10, -4 }, { -40754, 10, -4 }, { -51971, 10, -4 }, { -36381, 10, -4 }, { -59065, 10, -4 }, { -49598, 10, -4 }, { -21359, 10, -4 }, { -26431, 10, -4 }, { -9612, 10, -4 }, { 3672, 10, -4 }, { 4362, 10, -4 }, { 15241, 10, -4 }, { 28848, 10, -4 }, { 39588, 10, -4 }, { 53598, 10, -4 }, { 5644, 10, -3 }, { 64081, 10, -4 }, { 78437, 10, -4 }, { -65988, 10, -4 }, { -53794, 10, -4 }, { -35355, 10, -4 }, { -34101, 10, -4 }, { -49234, 10, -4 }, { -55939, 10, -4 }, { -60263, 10, -4 }, { -4473, 10, -3 }, { -68681, 10, -4 }, { -5173, 10, -3 }, { -21746, 10, -4 }, { -18849, 10, -4 }, { -31346, 10, -4 }, { -21571, 10, -4 }, { -9384, 10, -4 }, { 14281, 10, -4 }, { -1088, 10, -4 }, { -298, 10, -4 }, { 14495, 10, -4 }, { 30407, 10, -4 }, { 38042, 10, -4 }, { 51796, 10, -4 }, { 52154, 10, -4 }, { 66851, 10, -4 }, { 6224, 10, -3 }, { 81174, 10, -4 } }, y { { 11169, 10, -4 }, { -8653, 10, -4 }, { -407, 10, -4 }, { 473, 10, -4 }, { -19414, 10, -4 }, { -15808, 10, -4 }, { 13631, 10, -4 }, { 13076, 10, -4 }, { 19393, 10, -4 }, { -5881, 10, -4 }, { 23583, 10, -4 }, { 5, 10, -4 }, { -5759, 10, -4 }, { -19685, 10, -4 }, { 56, 10, -3 }, { -423, 10, -3 }, { 3135, 10, -4 }, { -851, 10, -4 }, { -14556, 10, -4 }, { 6855, 10, -4 }, { 3365, 10, -4 }, { -6035, 10, -4 }, { 1136, 10, -4 }, { -14878, 10, -4 }, { -26738, 10, -4 }, { -25008, 10, -4 }, { -8661, 10, -4 }, { -22251, 10, -4 }, { -22172, 10, -4 }, { 17821, 10, -4 }, { 29228, 10, -4 }, { -15756, 10, -4 }, { 19028, 10, -4 }, { 31015, 10, -4 }, { 29014, 10, -4 }, { 9709, 10, -4 }, { -23984, 10, -4 }, { -26706, 10, -4 }, { -198, 10, -2 }, { 10597, 10, -4 }, { -14091, 10, -4 }, { 13083, 10, -4 }, { -22239, 10, -4 }, { -15349, 10, -4 }, { -17513, 10, -4 }, { 16757, 10, -4 }, { -6434, 10, -4 } }, z { { -6144, 10, -4 }, { -3816, 10, -4 }, { -11236, 10, -4 }, { 1361, 10, -4 }, { -13834, 10, -4 }, { 8311, 10, -4 }, { 3829, 10, -4 }, { -5281, 10, -4 }, { 1738, 10, -4 }, { 3739, 10, -4 }, { 9238, 10, -4 }, { 964, 10, -4 }, { 3068, 10, -4 }, { 8912, 10, -4 }, { 116, 10, -4 }, { 1802, 10, -4 }, { -1571, 10, -4 }, { -247, 10, -4 }, { 5459, 10, -4 }, { -3757, 10, -4 }, { -265, 10, -3 }, { -11344, 10, -4 }, { -21752, 10, -4 }, { -22228, 10, -4 }, { -9132, 10, -4 }, { -17963, 10, -4 }, { 15612, 10, -4 }, { 5164, 10, -4 }, { 13525, 10, -4 }, { -6954, 10, -4 }, { 5812, 10, -4 }, { 8228, 10, -4 }, { 15665, 10, -4 }, { 15641, 10, -4 }, { 1067, 10, -4 }, { -3938, 10, -4 }, { 10208, 10, -4 }, { 2484, 10, -4 }, { 18838, 10, -4 }, { -409, 10, -3 }, { 5939, 10, -4 }, { -5736, 10, -4 }, { -845, 10, -4 }, { 15524, 10, -4 }, { 6484, 10, -4 }, { -7879, 10, -4 }, { 1379, 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 "0050946200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615282, 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 { 25373, 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 17417541203479899846", "10076449 9 18272650174098071119", "10411042 1 17980478181784332975", "10595046 47 18411698751419393634", "10730089 173 18342739611170935969", "11315181 36 18260830414781576781", "11524674 6 15267340747265588551", "12091667 2 18411420630643212555", "12236239 1 18334010575388763474", "13631057 29 17895477050706138419", "14251764 18 18260827103778438626", "14251764 46 17458062673275296811", "14933364 13 18413109463845775304", "15183329 4 18273495654978208890", "15419008 47 17131826561002661896", "1577012 14 18333448721100213810", "17093844 174 15791729711457237541", "18643901 69 16988555858318386511", "18681886 176 18340760537306166752", "18927931 339 18201440298655301967", "19489759 90 18413388726555502561", "20281389 69 17749387058152564404", "21150785 3 18334575776406155782", "21267235 1 18343018939502684231", "220451 1 17846781806288051590", "23081809 10 18334008376882524722", "23402539 116 18410852161793816655", "23466295 7 15193283206602885773", "23559900 14 18201427104236375897", "328310 630 17895204328265881612", "335352 9 18272644642069820557", "4073 2 18114187423472208258", "4325135 7 18343864428650931956", "445580 37 18272656731664104876", "59755656 520 17749105599543710227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 2172, 10, -2 }, { 198, 10, -2 }, { 96, 10, -2 }, { 4184, 10, -2 }, { 17, 10, -2 }, { -9, 10, -2 }, { 506, 10, -2 }, { -483, 10, -2 }, { -255, 10, -2 }, { 28, 10, -2 }, { -81, 10, -2 }, { -2, 10, -1 }, { -114, 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 { 859907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 13, 12, 23, 3, 18, 10, 22, 5, 16, 6, 4, 11, 2, 15, 8, 20, 9, 21, 7, 17, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "3 0.14", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "4 -0.14", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.06", "7 -0.14", "8 -0.29", "9 -0.15" } }, { 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 { 54, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 5 6 hydrophobe", "6 2 3 4 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }