PC-Compound ::= { id { id cid 5445747 }, 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 }, element { o, o, o, o, n, n, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28 }, aid2 { 9, 25, 19, 28, 12, 18, 7, 12, 31, 11, 18, 35, 8, 29, 30, 9, 10, 13, 14, 32, 12, 16, 15, 33, 15, 34, 37, 19, 36, 18, 20, 21, 22, 23, 38, 24, 39, 26, 40, 27, 41, 27, 42, 44, 45, 46, 28, 43, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 12, right 16, rtop 36, rbottom 19, 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, 48 }, conformers { { x { { 27805, 10, -4 }, { 17195, 10, -4 }, { 2025, 10, -4 }, { -2341, 10, -3 }, { 3512, 10, -4 }, { -22849, 10, -4 }, { 11949, 10, -4 }, { 26525, 10, -4 }, { 33741, 10, -4 }, { 32685, 10, -4 }, { -9318, 10, -4 }, { -796, 10, -4 }, { 47276, 10, -4 }, { 46219, 10, -4 }, { 53515, 10, -4 }, { -2995, 10, -4 }, { -4385, 10, -3 }, { -29083, 10, -4 }, { 11162, 10, -4 }, { -50111, 10, -4 }, { -50815, 10, -4 }, { 20197, 10, -4 }, { -63972, 10, -4 }, { -64674, 10, -4 }, { 3601, 10, -3 }, { 32836, 10, -4 }, { -71252, 10, -4 }, { 30474, 10, -4 }, { 916, 10, -3 }, { 9711, 10, -4 }, { 846, 10, -4 }, { 27105, 10, -4 }, { 53571, 10, -4 }, { 51075, 10, -4 }, { -28198, 10, -4 }, { -879, 10, -3 }, { 64051, 10, -4 }, { -44585, 10, -4 }, { -46162, 10, -4 }, { 18127, 10, -4 }, { -69095, 10, -4 }, { -70361, 10, -4 }, { 42464, 10, -4 }, { 3973, 10, -3 }, { 44068, 10, -4 }, { 29666, 10, -4 }, { -82045, 10, -4 }, { 36827, 10, -4 } }, y { { 11222, 10, -4 }, { -28275, 10, -4 }, { 1832, 10, -4 }, { 12969, 10, -4 }, { 9004, 10, -4 }, { -8925, 10, -4 }, { 20453, 10, -4 }, { 17092, 10, -4 }, { 12638, 10, -4 }, { 18505, 10, -4 }, { -10804, 10, -4 }, { 542, 10, -4 }, { 9561, 10, -4 }, { 15429, 10, -4 }, { 10957, 10, -4 }, { -2217, 10, -3 }, { 3145, 10, -4 }, { 2909, 10, -4 }, { -23986, 10, -4 }, { 15241, 10, -4 }, { -8741, 10, -4 }, { -21821, 10, -4 }, { 15464, 10, -4 }, { -8517, 10, -4 }, { 6594, 10, -4 }, { -25015, 10, -4 }, { 3585, 10, -4 }, { -28887, 10, -4 }, { 28198, 10, -4 }, { 24571, 10, -4 }, { 7096, 10, -4 }, { 21953, 10, -4 }, { 6024, 10, -4 }, { 16502, 10, -4 }, { -1668, 10, -3 }, { -30624, 10, -4 }, { 8552, 10, -4 }, { 24571, 10, -4 }, { -18317, 10, -4 }, { -18365, 10, -4 }, { 24885, 10, -4 }, { -17752, 10, -4 }, { -24529, 10, -4 }, { -354, 10, -3 }, { 13659, 10, -4 }, { 6056, 10, -4 }, { 376, 10, -3 }, { -32167, 10, -4 } }, z { { 18289, 10, -4 }, { 7593, 10, -4 }, { 15794, 10, -4 }, { 6165, 10, -4 }, { -6176, 10, -4 }, { -1652, 10, -4 }, { -3616, 10, -4 }, { -4916, 10, -4 }, { 6107, 10, -4 }, { -17307, 10, -4 }, { -962, 10, -4 }, { 3899, 10, -4 }, { 4723, 10, -4 }, { -18688, 10, -4 }, { -7674, 10, -4 }, { -4411, 10, -4 }, { 319, 10, -4 }, { 1975, 10, -4 }, { -3706, 10, -4 }, { -1847, 10, -4 }, { 997, 10, -4 }, { -13725, 10, -4 }, { -3404, 10, -4 }, { -562, 10, -4 }, { 28995, 10, -4 }, { -8216, 10, -4 }, { -2763, 10, -4 }, { 4768, 10, -4 }, { -10857, 10, -4 }, { 6293, 10, -4 }, { -15794, 10, -4 }, { -2597, 10, -3 }, { 12814, 10, -4 }, { -28344, 10, -4 }, { -5442, 10, -4 }, { -8035, 10, -4 }, { -8766, 10, -4 }, { -2428, 10, -4 }, { 3078, 10, -4 }, { -23757, 10, -4 }, { -5125, 10, -4 }, { 26, 10, -4 }, { -13092, 10, -4 }, { 27141, 10, -4 }, { 31258, 10, -4 }, { 37904, 10, -4 }, { -3958, 10, -4 }, { 12865, 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 "005318730000005E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86933, 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 { 45679, 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 { "10675989 125 18342464780741559720", "11408170 132 18340760431198574877", "11963148 33 18265046019926193387", "12236239 1 17968373541338968801", "12422481 6 18121748726492110634", "12592029 89 18336270123476314658", "131258 43 16986893229117959382", "13533116 47 18130505241290445611", "13617811 41 18411698807613132261", "14931854 50 18059032626457379500", "15961568 22 17821732736679130957", "1601671 61 18335420192255970236", "17492 54 18118432617146238230", "17844677 252 18337676292128081409", "18681886 176 18337392772141049408", "20554085 129 18059567040679747616", "20612939 158 18338804416511504871", "20691752 17 17677912135856215448", "22149856 69 18342189860759759499", "22393880 68 17703505601260177319", "23559900 14 18339359661109468043", "25147074 1 18058744481312029569", "27425 322 16951703582798198700", "3298306 158 18341053016152606759", "338550 245 18337391642321486230", "3411729 13 18334576845520690174", "376196 1 16196179720642479656", "4073 2 18113627798413947259", "4093350 32 17703518701332546479", "42630746 31 18411138021758193183", "4340502 62 18201716271092980591", "474 4 18333735731751874022", "5104073 3 18339931420673394523", "513532 50 17346596374742223294", "57527295 17 16914293640155690500", "59755656 215 18412829087979714101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1463, 10, -2 }, { 302, 10, -2 }, { 155, 10, -2 }, { 2572, 10, -2 }, { 214, 10, -2 }, { 76, 10, -2 }, { -569, 10, -2 }, { -165, 10, -2 }, { -315, 10, -2 }, { -61, 10, -2 }, { -282, 10, -2 }, { -51, 10, -2 }, { -18, 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 { 1178793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 94, 45, 120, 34, 57, 32, 81, 72, 80, 9, 117, 20, 109, 64, 68, 129, 59, 27, 85, 75, 101, 126, 118, 21, 30, 52, 65, 83, 22, 44, 62, 110, 40, 115, 31, 77, 69, 98, 87, 114, 16, 138, 3, 46, 25, 50, 42, 136, 67, 132, 19, 99, 78, 66, 112, 130, 14, 2, 135, 88, 108, 15, 28, 137, 70, 73, 111, 63, 79, 29, 123, 58, 97, 23, 107, 33, 122, 84, 121, 24, 74, 47, 43, 105, 6, 93, 89, 133, 104, 26, 128, 38, 106, 1, 53, 86, 18, 113, 82, 100, 41, 36, 116, 37, 76, 125, 4, 127, 56, 131, 39, 60, 102, 139, 103, 8, 35, 124, 134, 11, 92, 71, 51, 119, 90, 54, 17, 10, 95, 96, 61, 12, 91, 48, 13, 7, 55, 5, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.36", "10 -0.15", "11 0.12", "12 0.62", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.11", "17 0.09", "18 0.54", "19 0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.54", "7 0.44", "8 -0.14", "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 { 9, 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 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 19 22 26 28 rings", "6 17 20 21 23 24 27 rings", "6 8 9 10 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }