PC-Compounds ::= { { id { id cid 69935561 }, 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 }, element { p, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18 }, aid2 { 18, 31, 32, 13, 14, 11, 26, 12, 27, 15, 18, 19, 8, 14, 16, 17, 16, 17, 19, 33, 34, 12, 13, 20, 14, 21, 15, 22, 23, 24, 25, 28, 19, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 14, bottom 11, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 7, bottom 12, below 23, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 19573, 10, -4 }, { 1322, 10, -3 }, { 33755, 10, -4 }, { 11326, 10, -4 }, { 23012, 10, -4 }, { -31555, 10, -4 }, { -8651, 10, -4 }, { -14049, 10, -4 }, { -31487, 10, -4 }, { -49994, 10, -4 }, { 27146, 10, -4 }, { 12742, 10, -4 }, { 25562, 10, -4 }, { 6155, 10, -4 }, { 24561, 10, -4 }, { -19616, 10, -4 }, { -27623, 10, -4 }, { 21997, 10, -4 }, { -36075, 10, -4 }, { 32926, 10, -4 }, { 8464, 10, -4 }, { 33531, 10, -4 }, { 6904, 10, -4 }, { 15873, 10, -4 }, { 33638, 10, -4 }, { 42806, 10, -4 }, { 16693, 10, -4 }, { -19147, 10, -4 }, { 13516, 10, -4 }, { 31132, 10, -4 }, { 21966, 10, -4 }, { 32628, 10, -4 }, { -54169, 10, -4 }, { -56306, 10, -4 } }, y { { 49699, 10, -4 }, { -3022, 10, -4 }, { -24153, 10, -4 }, { -32491, 10, -4 }, { 22009, 10, -4 }, { 21345, 10, -4 }, { -12112, 10, -4 }, { -294, 10, -4 }, { -13208, 10, -4 }, { 8007, 10, -4 }, { -14629, 10, -4 }, { -18739, 10, -4 }, { -1736, 10, -4 }, { -14759, 10, -4 }, { 10637, 10, -4 }, { -19582, 10, -4 }, { -103, 10, -3 }, { 3409, 10, -3 }, { 9968, 10, -4 }, { -1365, 10, -3 }, { -12986, 10, -4 }, { -376, 10, -4 }, { -22564, 10, -4 }, { 9949, 10, -4 }, { 11687, 10, -4 }, { -20922, 10, -4 }, { -34346, 10, -4 }, { -30039, 10, -4 }, { 33237, 10, -4 }, { 35298, 10, -4 }, { 58795, 10, -4 }, { 50426, 10, -4 }, { -974, 10, -4 }, { 15596, 10, -4 } }, z { { 4556, 10, -4 }, { 10311, 10, -4 }, { 3263, 10, -4 }, { -10325, 10, -4 }, { 239, 10, -3 }, { -5581, 10, -4 }, { 4417, 10, -4 }, { 1072, 10, -4 }, { 3656, 10, -4 }, { -276, 10, -3 }, { -5056, 10, -4 }, { -7376, 10, -4 }, { 2901, 10, -4 }, { 5791, 10, -4 }, { -5915, 10, -4 }, { 5874, 10, -4 }, { 639, 10, -4 }, { -5221, 10, -4 }, { -2635, 10, -4 }, { -1429, 10, -3 }, { -15679, 10, -4 }, { 10302, 10, -4 }, { 13457, 10, -4 }, { -12564, 10, -4 }, { -11965, 10, -4 }, { 4757, 10, -4 }, { -18217, 10, -4 }, { 8632, 10, -4 }, { -12109, 10, -4 }, { -11153, 10, -4 }, { -6017, 10, -4 }, { 9966, 10, -4 }, { -537, 10, -4 }, { -5103, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B21C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 548024, 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 { 6366, 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 { "10608611 8 18408044030629504315", "10871710 139 16969988653724281772", "11221954 11 18189339150367074281", "116883 192 17764312734825266182", "12173636 292 17546165667856554244", "12788726 201 17829896434769854770", "13134695 92 18336820893182280358", "138480 1 18410856516901710852", "14026960 21 18120381118214917299", "14123255 52 17979355583852311276", "14250199 8 18412263904943862047", "14648413 74 18409171017004869378", "14866123 147 16102474417448982355", "17041 50 18338805494174107054", "17134986 127 18196376033759669724", "17980427 23 18124279883631384360", "20233049 118 17970068829418272630", "20567600 299 18341888588992325972", "20621476 13 18409157810223689989", "21524375 3 18050574246428481112", "21860390 5 18270680853160117341", "23402539 116 18052244107837954878", "23559900 14 18411414008062085531", "238 59 18049123861521432429", "3060560 45 18201723916557293878", "345986 75 16955040329610239250", "3524813 1 17751918025933664581", "5939293 188 18409442566565255976", "621550 34 17975434708213165723", "7364860 26 18411139134291853292", "81228 2 17764883389923448010", "9709674 26 18409451397181871607", "9981440 41 17903912606423549096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34559, 10, -2 }, { 691, 10, -2 }, { 505, 10, -2 }, { 86, 10, -2 }, { 618, 10, -2 }, { 438, 10, -2 }, { 1, 10, -2 }, { 483, 10, -2 }, { 34, 10, -2 }, { -536, 10, -2 }, { 26, 10, -2 }, { -18, 10, -2 }, { -16, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 702443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2036, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 50, 7, 94, 43, 108, 106, 74, 97, 27, 36, 99, 45, 112, 18, 64, 115, 53, 119, 22, 96, 57, 60, 9, 75, 109, 58, 48, 73, 110, 26, 67, 34, 85, 105, 117, 39, 62, 11, 103, 20, 84, 13, 81, 80, 51, 17, 91, 118, 42, 95, 88, 3, 12, 92, 28, 98, 52, 101, 83, 44, 65, 93, 111, 59, 70, 77, 79, 47, 6, 61, 54, 55, 56, 69, 114, 21, 113, 23, 63, 49, 72, 8, 31, 71, 107, 100, 15, 120, 82, 104, 4, 66, 5, 102, 14, 40, 19, 10, 35, 38, 89, 30, 76, 37, 86, 29, 78, 68, 32, 2, 46, 41, 16, 25, 90, 24, 87, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.8", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.28", "16 0.04", "17 0.43", "18 0.45", "19 0.72", "2 -0.56", "26 0.4", "27 0.4", "28 0.15", "3 -0.68", "31 0.1", "32 0.1", "33 0.37", "34 0.37", "4 -0.68", "5 -0.56", "6 -0.57", "7 0.31", "8 -0.71", "9 -0.57" } }, { 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 { 6, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 7 9 16 cation", "3 8 9 17 cation", "5 2 11 12 13 14 rings", "5 7 8 9 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }