PC-Compounds ::= { { id { id cid 6814860 }, 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, 51, 52, 53, 54 }, element { o, o, o, o, o, o, o, n, n, n, n, c, 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, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 33, 33 }, aid2 { 13, 17, 16, 29, 53, 23, 30, 54, 32, 34, 9, 16, 41, 22, 43, 11, 23, 49, 26, 50, 13, 14, 16, 15, 18, 35, 19, 36, 23, 37, 38, 19, 39, 40, 22, 24, 25, 26, 27, 28, 42, 29, 44, 31, 45, 46, 30, 47, 33, 48, 32, 34, 32, 51, 34, 52 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 24, lbottom 25, right 22, rtop 9, rbottom 42, parity any, type planar }, planar { left 21, ltop 27, lbottom 28, right 26, rtop 11, rbottom 46, parity any, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 38119, 10, -4 }, { 26648, 10, -4 }, { -42616, 10, -4 }, { 17802, 10, -4 }, { -50552, 10, -4 }, { -50009, 10, -4 }, { -62638, 10, -4 }, { 25463, 10, -4 }, { 12545, 10, -4 }, { 13361, 10, -4 }, { -166, 10, -4 }, { 45568, 10, -4 }, { 48191, 10, -4 }, { 56014, 10, -4 }, { 6126, 10, -3 }, { 31715, 10, -4 }, { 36086, 10, -4 }, { 69083, 10, -4 }, { 71706, 10, -4 }, { -10667, 10, -4 }, { -2212, 10, -3 }, { 2329, 10, -4 }, { 21536, 10, -4 }, { -20376, 10, -4 }, { -15125, 10, -4 }, { -882, 10, -3 }, { -29844, 10, -4 }, { -28976, 10, -4 }, { -33389, 10, -4 }, { -43201, 10, -4 }, { -28041, 10, -4 }, { -38159, 10, -4 }, { -42305, 10, -4 }, { -50423, 10, -4 }, { 54104, 10, -4 }, { 63473, 10, -4 }, { 42117, 10, -4 }, { 38975, 10, -4 }, { 77218, 10, -4 }, { 81884, 10, -4 }, { 29635, 10, -4 }, { 5608, 10, -4 }, { 11097, 10, -4 }, { -1692, 10, -3 }, { -8099, 10, -4 }, { -378, 10, -3 }, { -24608, 10, -4 }, { -23464, 10, -4 }, { 16674, 10, -4 }, { -3444, 10, -4 }, { -31468, 10, -4 }, { -47514, 10, -4 }, { -51334, 10, -4 }, { -59917, 10, -4 } }, y { { 8238, 10, -4 }, { -10977, 10, -4 }, { -10484, 10, -4 }, { 33353, 10, -4 }, { 4101, 10, -4 }, { -30529, 10, -4 }, { 20624, 10, -4 }, { -17704, 10, -4 }, { -22232, 10, -4 }, { 19553, 10, -4 }, { 21807, 10, -4 }, { -7293, 10, -4 }, { 2701, 10, -4 }, { -12821, 10, -4 }, { 7164, 10, -4 }, { -12189, 10, -4 }, { 22285, 10, -4 }, { -8355, 10, -4 }, { 1637, 10, -4 }, { -20353, 10, -4 }, { 17038, 10, -4 }, { -17015, 10, -4 }, { 25815, 10, -4 }, { -13636, 10, -4 }, { -30698, 10, -4 }, { 1588, 10, -3 }, { 9857, 10, -4 }, { 2548, 10, -3 }, { -16818, 10, -4 }, { 10883, 10, -4 }, { -34144, 10, -4 }, { -2742, 10, -3 }, { 26749, 10, -4 }, { 19506, 10, -4 }, { -20624, 10, -4 }, { 14882, 10, -4 }, { 27513, 10, -4 }, { 2582, 10, -3 }, { -12665, 10, -4 }, { 5099, 10, -4 }, { -18812, 10, -4 }, { -9247, 10, -4 }, { -29693, 10, -4 }, { -5914, 10, -4 }, { -35845, 10, -4 }, { 9531, 10, -4 }, { 3565, 10, -4 }, { 30928, 10, -4 }, { 13355, 10, -4 }, { 27977, 10, -4 }, { -41836, 10, -4 }, { 33009, 10, -4 }, { -14295, 10, -4 }, { 6276, 10, -4 } }, z { { 10269, 10, -4 }, { -19815, 10, -4 }, { 23403, 10, -4 }, { 20052, 10, -4 }, { -26312, 10, -4 }, { 533, 10, -3 }, { -7232, 10, -4 }, { 2321, 10, -4 }, { 838, 10, -4 }, { 1891, 10, -4 }, { 261, 10, -3 }, { -6429, 10, -4 }, { 2943, 10, -4 }, { -13838, 10, -4 }, { 4905, 10, -4 }, { -8689, 10, -4 }, { 8903, 10, -4 }, { -11875, 10, -4 }, { -2505, 10, -4 }, { 7352, 10, -4 }, { -6311, 10, -4 }, { 7985, 10, -4 }, { 11101, 10, -4 }, { 15853, 10, -4 }, { -1838, 10, -4 }, { -5971, 10, -4 }, { -16331, 10, -4 }, { 3336, 10, -4 }, { 15367, 10, -4 }, { -16835, 10, -4 }, { -26, 10, -2 }, { 5991, 10, -4 }, { 3141, 10, -4 }, { -7009, 10, -4 }, { -21159, 10, -4 }, { 12226, 10, -4 }, { 16407, 10, -4 }, { -1081, 10, -4 }, { -17638, 10, -4 }, { -963, 10, -4 }, { 115, 10, -2 }, { 14854, 10, -4 }, { -5836, 10, -4 }, { 22668, 10, -4 }, { -829, 10, -3 }, { -13224, 10, -4 }, { -23474, 10, -4 }, { 10914, 10, -4 }, { -5425, 10, -4 }, { 9929, 10, -4 }, { -9425, 10, -4 }, { 10294, 10, -4 }, { 21373, 10, -4 }, { -24823, 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 "0067FC8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940541, 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 { 74115, 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 { "10290309 65 18340499884949020822", "10675989 125 17110997150174430908", "10864689 126 18266743472109085204", "12643181 29 18408318861866619800", "13402501 40 18411982442789029044", "15975801 100 17314215696943005004", "16067689 68 14978553859992146158", "17492 54 18042670733937177951", "18608769 82 18334581252531422427", "19319366 153 17532366465878004090", "20764821 26 18408321115938570357", "21033648 29 18410284848739289050", "21360443 126 18260827089939066724", "23559900 14 18410848901914411896", "244849 19 17630871880214251360", "3052486 1 18040714788297087136", "3383291 50 18411692219180467599", "354706 132 18190185598453812652", "4073 2 18412821404689857896", "437795 51 18337389336847363413", "469060 322 17313684701614616547", "508706 21 18334572490260393259", "5171179 24 18198617920398530113", "57828716 16 16515680065553622921", "6086070 43 18412535510123176258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63869, 10, -2 }, { 1567, 10, -2 }, { 428, 10, -2 }, { 176, 10, -2 }, { 1565, 10, -2 }, { 62, 10, -2 }, { 22, 10, -2 }, { -137, 10, -2 }, { 435, 10, -2 }, { -496, 10, -2 }, { -115, 10, -2 }, { -12, 10, -1 }, { -17, 10, -2 }, { 348, 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 { 1368844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3492, 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, 18, 19, 35, 80, 99, 6, 13, 48, 74, 14, 98, 41, 58, 7, 76, 52, 34, 100, 85, 69, 16, 45, 97, 88, 39, 23, 38, 8, 22, 94, 10, 26, 36, 55, 25, 53, 79, 28, 15, 37, 78, 70, 30, 31, 65, 57, 49, 59, 81, 60, 50, 101, 47, 61, 46, 86, 72, 56, 27, 75, 33, 43, 40, 4, 9, 87, 17, 24, 54, 42, 20, 29, 11, 12, 89, 90, 64, 63, 73, 62, 77, 96, 68, 3, 66, 51, 92, 84, 21, 5, 95, 82, 71, 67, 32, 102, 44, 2, 83, 91, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.36", "10 -0.41", "11 -0.52", "12 0.09", "13 0.08", "14 -0.15", "15 -0.15", "16 0.54", "17 0.34", "18 -0.15", "19 -0.15", "2 -0.57", "22 -0.05", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.05", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.53", "30 0.09", "31 -0.14", "32 0.54", "33 -0.14", "34 0.54", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.53", "50 0.4", "51 0.15", "52 0.15", "53 0.45", "54 0.45", "6 -0.57", "7 -0.57", "8 -0.41", "9 -0.52" } }, { 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 { 1, 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 { "14", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 12 13 14 15 18 19 rings", "6 20 24 25 29 31 32 rings", "6 21 27 28 30 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1000 } } }