PC-Compound ::= { id { id cid 55933623 }, 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 { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 2, 3, 6, 11, 12, 23, 10, 13, 12, 14, 36, 15, 23, 41, 17, 25, 12, 31, 32, 16, 17, 33, 34, 35, 15, 18, 19, 22, 37, 38, 20, 39, 21, 40, 21, 42, 43, 25, 44, 24, 26, 27, 45, 28, 46, 29, 47, 30, 48, 30, 49, 50 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 { { -30437, 10, -4 }, { -16981, 10, -4 }, { -40326, 10, -4 }, { -7963, 10, -4 }, { 47037, 10, -4 }, { -29705, 10, -4 }, { 4446, 10, -4 }, { 25843, 10, -4 }, { -56052, 10, -4 }, { -18289, 10, -4 }, { -36859, 10, -4 }, { -686, 10, -3 }, { -42377, 10, -4 }, { 17124, 10, -4 }, { 27559, 10, -4 }, { -28362, 10, -4 }, { -50504, 10, -4 }, { 1908, 10, -3 }, { 39951, 10, -4 }, { 31473, 10, -4 }, { 41909, 10, -4 }, { -33695, 10, -4 }, { 35336, 10, -4 }, { 30534, 10, -4 }, { -47481, 10, -4 }, { 3955, 10, -3 }, { 17007, 10, -4 }, { 35038, 10, -4 }, { 12495, 10, -4 }, { 2151, 10, -3 }, { -2103, 10, -3 }, { -15479, 10, -4 }, { -50605, 10, -4 }, { -41355, 10, -4 }, { -44841, 10, -4 }, { 3507, 10, -4 }, { -17578, 10, -4 }, { -57699, 10, -4 }, { 11571, 10, -4 }, { 48534, 10, -4 }, { 16768, 10, -4 }, { 33012, 10, -4 }, { 51549, 10, -4 }, { -27261, 10, -4 }, { -52138, 10, -4 }, { 50121, 10, -4 }, { 9683, 10, -4 }, { 42054, 10, -4 }, { 1975, 10, -4 }, { 17998, 10, -4 } }, y { { -9697, 10, -4 }, { -7266, 10, -4 }, { -1544, 10, -3 }, { -38013, 10, -4 }, { 7714, 10, -4 }, { -19004, 10, -4 }, { -1837, 10, -3 }, { -675, 10, -4 }, { 19773, 10, -4 }, { -1662, 10, -3 }, { 5802, 10, -4 }, { -25796, 10, -4 }, { -2136, 10, -3 }, { -23255, 10, -4 }, { -14528, 10, -4 }, { 15963, 10, -4 }, { 8187, 10, -4 }, { -3704, 10, -3 }, { -19584, 10, -4 }, { -42098, 10, -4 }, { -33369, 10, -4 }, { 28027, 10, -4 }, { 9315, 10, -4 }, { 23249, 10, -4 }, { 29417, 10, -4 }, { 33321, 10, -4 }, { 26247, 10, -4 }, { 46393, 10, -4 }, { 39316, 10, -4 }, { 4939, 10, -3 }, { -18986, 10, -4 }, { -6059, 10, -4 }, { -23227, 10, -4 }, { -303, 10, -2 }, { -12829, 10, -4 }, { -8289, 10, -4 }, { 14684, 10, -4 }, { 686, 10, -4 }, { -44484, 10, -4 }, { -13576, 10, -4 }, { 2349, 10, -4 }, { -52829, 10, -4 }, { -37322, 10, -4 }, { 36085, 10, -4 }, { 3863, 10, -3 }, { 3119, 10, -3 }, { 18833, 10, -4 }, { 54236, 10, -4 }, { 4167, 10, -3 }, { 5957, 10, -3 } }, z { { 10347, 10, -4 }, { 15211, 10, -4 }, { 19284, 10, -4 }, { -9788, 10, -4 }, { 5645, 10, -4 }, { -4153, 10, -4 }, { -6371, 10, -4 }, { -102, 10, -4 }, { 1, 10, -2 }, { -13346, 10, -4 }, { 4673, 10, -4 }, { -9684, 10, -4 }, { -11524, 10, -4 }, { -2408, 10, -4 }, { 669, 10, -4 }, { 442, 10, -4 }, { 4311, 10, -4 }, { -1559, 10, -4 }, { 4597, 10, -4 }, { 2367, 10, -4 }, { 5445, 10, -4 }, { -3959, 10, -4 }, { 2341, 10, -4 }, { 402, 10, -4 }, { -3937, 10, -4 }, { -3038, 10, -4 }, { 2005, 10, -4 }, { -4872, 10, -4 }, { 171, 10, -4 }, { -3267, 10, -4 }, { -237, 10, -2 }, { -13361, 10, -4 }, { -4568, 10, -4 }, { -17762, 10, -4 }, { -17906, 10, -4 }, { -6754, 10, -4 }, { 493, 10, -4 }, { 7429, 10, -4 }, { -3754, 10, -4 }, { 7218, 10, -4 }, { -3386, 10, -4 }, { 3036, 10, -4 }, { 8516, 10, -4 }, { -7302, 10, -4 }, { -7276, 10, -4 }, { -439, 10, -3 }, { 5054, 10, -4 }, { -7558, 10, -4 }, { 1503, 10, -4 }, { -4678, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03557AB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854861, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 18270109111561939968", "10871710 139 17908987947991987559", "11059048 146 17688881152061024380", "11211813 163 17831598822589283868", "12978246 48 18340487888482383904", "13402501 40 17977101262918826877", "13583140 156 18262532372930189987", "13590594 115 18266462006271454946", "13617811 41 17764850782869138669", "138480 1 18337956675766646840", "14040222 75 17981333291901339116", "14117953 113 17910391693322383205", "14251764 38 18409164424551751797", "14725015 67 17544184983210159137", "14790565 3 18192997252055978100", "150020 26 18410016524251150313", "15082195 135 18340468046434602677", "15320467 1 18338796826851196773", "15400415 2 18194122052003722349", "15475509 84 17614274469142290554", "17627616 140 18339085985661277300", "21133410 127 18040714809288044357", "21315764 268 18334857161314933085", "22113638 7 18197210347988666285", "23227448 37 18341891841025919583", "23559900 14 18337107869627079361", "325973 47 18266460893173409029", "373842 8 18266737987520367832", "4015057 19 18336819785249301933", "469060 322 17329444246204122691", "5081480 168 17200267796302177414", "5252454 2 17986120822878482201", "6371009 1 18051951882810764238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57783, 10, -2 }, { 1113, 10, -2 }, { 756, 10, -2 }, { 105, 10, -2 }, { 816, 10, -2 }, { 414, 10, -2 }, { -14, 10, -2 }, { 331, 10, -2 }, { -135, 10, -2 }, { -804, 10, -2 }, { 137, 10, -2 }, { 92, 10, -2 }, { -62, 10, -2 }, { -81, 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 { 1222976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 50, 114, 103, 145, 115, 147, 159, 144, 18, 126, 93, 132, 117, 28, 86, 47, 152, 110, 148, 123, 49, 133, 107, 35, 157, 111, 129, 39, 104, 166, 54, 82, 25, 124, 168, 30, 51, 137, 84, 109, 21, 90, 78, 33, 140, 150, 70, 141, 32, 23, 121, 36, 151, 158, 13, 41, 63, 164, 88, 85, 48, 167, 116, 162, 55, 74, 19, 60, 69, 155, 98, 16, 97, 149, 38, 99, 163, 22, 135, 29, 87, 80, 24, 127, 130, 17, 112, 37, 131, 113, 14, 146, 12, 53, 108, 139, 136, 161, 165, 142, 72, 66, 71, 128, 77, 11, 105, 61, 95, 134, 46, 76, 57, 102, 101, 31, 118, 75, 58, 160, 100, 138, 15, 26, 91, 10, 154, 156, 94, 125, 143, 59, 68, 2, 27, 153, 20, 52, 62, 9, 44, 81, 92, 106, 8, 96, 43, 64, 3, 83, 40, 89, 7, 45, 34, 56, 42, 79, 119, 4, 5, 65, 67, 6, 120, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 1.45", "10 0.42", "11 -0.01", "12 0.57", "13 0.36", "14 0.12", "15 0.12", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 0.09", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.85", "7 -0.55", "8 -0.55", "9 -0.62" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 14 15 18 19 20 21 rings", "6 24 26 27 28 29 30 rings", "6 9 11 16 17 22 25 rings" } } }, count { heavy-atom 30, 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 6 } }