PC-Compounds ::= { { id { id cid 70165460 }, 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 }, element { s, o, o, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 16, 21, 14, 27, 11, 12, 13, 8, 14, 41, 24, 27, 50, 8, 9, 10, 29, 11, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 19, 42, 20, 43, 20, 44, 45, 22, 23, 24, 46, 25, 47, 26, 26, 48, 49, 28, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 30, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 25579, 10, -4 }, { -4806, 10, -4 }, { 14195, 10, -4 }, { -3987, 10, -3 }, { -11558, 10, -4 }, { 5899, 10, -4 }, { -35732, 10, -4 }, { -22951, 10, -4 }, { -46568, 10, -4 }, { -40566, 10, -4 }, { -25562, 10, -4 }, { -4808, 10, -3 }, { -43463, 10, -4 }, { -333, 10, -3 }, { 8141, 10, -4 }, { 21375, 10, -4 }, { 5307, 10, -4 }, { 31778, 10, -4 }, { 1571, 10, -3 }, { 28946, 10, -4 }, { 27046, 10, -4 }, { 15894, 10, -4 }, { 39356, 10, -4 }, { 17052, 10, -4 }, { 40515, 10, -4 }, { 29362, 10, -4 }, { 5134, 10, -4 }, { -8804, 10, -4 }, { -3411, 10, -3 }, { -20665, 10, -4 }, { -43867, 10, -4 }, { -56111, 10, -4 }, { -49653, 10, -4 }, { -33, 10, -1 }, { -2258, 10, -3 }, { -19431, 10, -4 }, { -4528, 10, -3 }, { -58624, 10, -4 }, { -54071, 10, -4 }, { -37952, 10, -4 }, { -9729, 10, -4 }, { -495, 10, -3 }, { 42168, 10, -4 }, { 13505, 10, -4 }, { 37044, 10, -4 }, { 6299, 10, -4 }, { 48164, 10, -4 }, { 50107, 10, -4 }, { 31041, 10, -4 }, { -2687, 10, -4 }, { -11773, 10, -4 }, { -15822, 10, -4 }, { -9067, 10, -4 } }, y { { 13129, 10, -4 }, { 22084, 10, -4 }, { -50728, 10, -4 }, { -10379, 10, -4 }, { 11545, 10, -4 }, { -31761, 10, -4 }, { 13313, 10, -4 }, { 4711, 10, -4 }, { 5804, 10, -4 }, { 1415, 10, -3 }, { -8754, 10, -4 }, { -8402, 10, -4 }, { -2, 10, -4 }, { 19776, 10, -4 }, { 25873, 10, -4 }, { 23607, 10, -4 }, { 34112, 10, -4 }, { 29579, 10, -4 }, { 40084, 10, -4 }, { 37819, 10, -4 }, { -2753, 10, -4 }, { -1105, 10, -3 }, { -6864, 10, -4 }, { -23457, 10, -4 }, { -19271, 10, -4 }, { -27569, 10, -4 }, { -44443, 10, -4 }, { -5015, 10, -3 }, { 23327, 10, -4 }, { 2694, 10, -4 }, { 5302, 10, -4 }, { 11165, 10, -4 }, { 20259, 10, -4 }, { 1902, 10, -3 }, { -16963, 10, -4 }, { -9948, 10, -4 }, { -15814, 10, -4 }, { -10385, 10, -4 }, { -93, 10, -3 }, { -1714, 10, -4 }, { 10502, 10, -4 }, { 36033, 10, -4 }, { 27959, 10, -4 }, { 46509, 10, -4 }, { 42472, 10, -4 }, { -7982, 10, -4 }, { -541, 10, -4 }, { -22461, 10, -4 }, { -37019, 10, -4 }, { -28084, 10, -4 }, { -51207, 10, -4 }, { -43515, 10, -4 }, { -59982, 10, -4 } }, z { { -17644, 10, -4 }, { -19167, 10, -4 }, { 10245, 10, -4 }, { 5278, 10, -4 }, { 357, 10, -4 }, { -1037, 10, -4 }, { -4655, 10, -4 }, { -5262, 10, -4 }, { -12576, 10, -4 }, { 9933, 10, -4 }, { 1788, 10, -4 }, { -6873, 10, -4 }, { 1519, 10, -3 }, { -7194, 10, -4 }, { 13, 10, -4 }, { -3761, 10, -4 }, { 10905, 10, -4 }, { 3357, 10, -4 }, { 18025, 10, -4 }, { 14252, 10, -4 }, { -9622, 10, -4 }, { -8464, 10, -4 }, { -4511, 10, -4 }, { -2197, 10, -4 }, { 1757, 10, -4 }, { 2914, 10, -4 }, { 4873, 10, -4 }, { 4075, 10, -4 }, { -8782, 10, -4 }, { -15815, 10, -4 }, { -2319, 10, -3 }, { -119, 10, -2 }, { 10534, 10, -4 }, { 16194, 10, -4 }, { -485, 10, -3 }, { 10814, 10, -4 }, { -14464, 10, -4 }, { -4582, 10, -4 }, { 17837, 10, -4 }, { 24521, 10, -4 }, { 10298, 10, -4 }, { 13953, 10, -4 }, { 59, 10, -3 }, { 265, 10, -2 }, { 19795, 10, -4 }, { -12557, 10, -4 }, { -5321, 10, -4 }, { 5732, 10, -4 }, { 7888, 10, -4 }, { -5065, 10, -4 }, { -6397, 10, -4 }, { 9209, 10, -4 }, { 8854, 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 "042EA3D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 824394, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10006869 2 17116362763181685953", "10064457 181 18122636208116463300", "10074138 170 17189498376546451504", "1100329 8 18411136983114663614", "11014199 57 17472984999626269923", "11370993 70 18054502788305357857", "114674 6 18411698824391503100", "11552529 35 17331392078803379710", "12128747 34 17900861217555816513", "12156800 1 16336065134367021202", "12553582 1 18197790898702203381", "12788726 201 17404871349675604981", "13140716 1 18410860970602864087", "13533116 47 18342177808680748949", "13561361 72 17545325640751380867", "13583140 156 18129659828782346541", "14178342 30 17760927746318182220", "14251757 5 15674089272492904990", "15927050 60 18126282193628025292", "19315092 285 18059278955605800293", "20764821 26 17037272142626448095", "20775530 9 17685498650092351130", "23559900 14 18260544528768497845", "238918 7 17335346420832756674", "3052486 1 17469326293523052572", "392239 28 18198892635856132104", "4058900 60 18197506335882546656", "4616759 239 16395740608928662874", "463206 1 18265618680293800907", "508706 21 17762906863048040398", "5309563 4 18196648506057802815", "563151 40 17612307855648092504", "653340 110 17548137091935916786", "79837 15 17979915243739146785", "9777508 108 17906736152225576826", "9896288 288 17624408685395732402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55339, 10, -2 }, { 836, 10, -2 }, { 69, 10, -1 }, { 145, 10, -2 }, { 871, 10, -2 }, { 726, 10, -2 }, { -7, 10, -2 }, { -172, 10, -2 }, { -6, 10, -2 }, { -517, 10, -2 }, { 339, 10, -2 }, { -3, 10, -2 }, { -105, 10, -2 }, { 92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1176361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 122, 84, 118, 126, 108, 62, 81, 143, 45, 85, 93, 76, 114, 79, 97, 112, 117, 135, 106, 105, 139, 70, 55, 61, 3, 38, 48, 146, 31, 75, 23, 124, 131, 82, 86, 39, 17, 92, 22, 132, 90, 98, 59, 80, 121, 115, 67, 64, 2, 71, 69, 89, 120, 95, 133, 21, 57, 66, 63, 60, 35, 44, 116, 26, 83, 91, 125, 144, 52, 15, 40, 73, 51, 145, 56, 9, 140, 100, 65, 18, 42, 96, 113, 94, 68, 123, 25, 46, 127, 24, 33, 54, 138, 109, 130, 58, 4, 119, 49, 37, 110, 13, 101, 34, 53, 128, 47, 87, 141, 129, 107, 78, 104, 137, 12, 29, 19, 6, 41, 74, 16, 111, 11, 102, 30, 142, 77, 103, 5, 36, 88, 27, 136, 7, 28, 50, 43, 134, 32, 72, 99, 20, 8, 147, 10, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.2", "11 0.27", "12 0.27", "13 0.27", "14 0.54", "15 0.09", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 0.57", "28 0.06", "3 -0.57", "4 -0.81", "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 -0.73", "50 0.37", "6 -0.55", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings", "8 4 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }