PC-Compounds ::= { { id { id cid 60574466 }, 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 }, element { s, o, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 20, 21, 10, 6, 16, 17, 5, 10, 25, 8, 22, 23, 9, 11, 9, 10, 12, 13, 14, 24, 15, 26, 15, 27, 18, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36, 20, 37, 20, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 62179, 10, -4 }, { -5091, 10, -4 }, { -53198, 10, -4 }, { 2684, 10, -4 }, { 14604, 10, -4 }, { -41189, 10, -4 }, { -1815, 10, -3 }, { 2636, 10, -3 }, { -30027, 10, -4 }, { -6509, 10, -4 }, { -40475, 10, -4 }, { -17436, 10, -4 }, { 32907, 10, -4 }, { 30739, 10, -4 }, { -28599, 10, -4 }, { -54062, 10, -4 }, { -64853, 10, -4 }, { 43829, 10, -4 }, { 41664, 10, -4 }, { 48208, 10, -4 }, { 56416, 10, -4 }, { 16757, 10, -4 }, { 12575, 10, -4 }, { -30303, 10, -4 }, { 917, 10, -4 }, { -48868, 10, -4 }, { -8308, 10, -4 }, { 29592, 10, -4 }, { 25726, 10, -4 }, { -2802, 10, -3 }, { -5229, 10, -3 }, { -46948, 10, -4 }, { -64005, 10, -4 }, { -62844, 10, -4 }, { -68166, 10, -4 }, { -7335, 10, -3 }, { 48819, 10, -4 }, { 4493, 10, -3 }, { 63831, 10, -4 }, { 4692, 10, -3 }, { 55167, 10, -4 } }, y { { -10669, 10, -4 }, { 16783, 10, -4 }, { -73, 10, -3 }, { 9795, 10, -4 }, { 17969, 10, -4 }, { -3946, 10, -4 }, { 113, 10, -3 }, { 1088, 10, -3 }, { 4305, 10, -4 }, { 973, 10, -3 }, { -15374, 10, -4 }, { -10297, 10, -4 }, { 837, 10, -4 }, { 14346, 10, -4 }, { -18547, 10, -4 }, { 11162, 10, -4 }, { -9235, 10, -4 }, { -5745, 10, -4 }, { 7765, 10, -4 }, { -228, 10, -3 }, { -2788, 10, -3 }, { 20511, 10, -4 }, { 27389, 10, -4 }, { 13293, 10, -4 }, { 4294, 10, -4 }, { -22118, 10, -4 }, { -13322, 10, -4 }, { -1934, 10, -4 }, { 22142, 10, -4 }, { -27484, 10, -4 }, { 20217, 10, -4 }, { 10744, 10, -4 }, { 12271, 10, -4 }, { -19339, 10, -4 }, { -9763, 10, -4 }, { -5422, 10, -4 }, { -13489, 10, -4 }, { 10601, 10, -4 }, { -34058, 10, -4 }, { -28633, 10, -4 }, { -31699, 10, -4 } }, z { { -11777, 10, -4 }, { -8037, 10, -4 }, { -8327, 10, -4 }, { 12661, 10, -4 }, { 12822, 10, -4 }, { -1667, 10, -4 }, { 355, 10, -3 }, { 6743, 10, -4 }, { -3041, 10, -4 }, { 2108, 10, -4 }, { 6302, 10, -4 }, { 11519, 10, -4 }, { 13874, 10, -4 }, { -604, 10, -3 }, { 12897, 10, -4 }, { -16567, 10, -4 }, { -6958, 10, -4 }, { 8221, 10, -4 }, { -11692, 10, -4 }, { -4562, 10, -4 }, { -1203, 10, -3 }, { 23264, 10, -4 }, { 7596, 10, -4 }, { -913, 10, -3 }, { 20997, 10, -4 }, { 7681, 10, -4 }, { 16565, 10, -4 }, { 23847, 10, -4 }, { -11713, 10, -4 }, { 19044, 10, -4 }, { -10657, 10, -4 }, { -24891, 10, -4 }, { -21039, 10, -4 }, { -10692, 10, -4 }, { 3473, 10, -4 }, { -12733, 10, -4 }, { 13994, 10, -4 }, { -21667, 10, -4 }, { -17165, 10, -4 }, { -17397, 10, -4 }, { -1866, 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 "039C4B0200000002" }, { 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 { 691854, 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 { 30446, 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 { "10319926 262 12175358971775902316", "10447042 23 17989488524553389540", "10670039 82 17458334213750338717", "107951 10 17022621992142277027", "11088757 655 12606528105954506101", "11796584 16 18260828215663635914", "12236239 1 15791723105786934793", "12555020 224 18343863333814475599", "12596602 18 14764346033446936102", "12633257 1 14692563300562909258", "12760667 363 18130515145300355522", "12839892 36 12967138211444358869", "12892183 10 12247411055376070712", "12925494 130 11166850601385058651", "12954195 1 18338514123888470181", "13533116 47 17060051583990800730", "13544592 145 18336823186304354937", "13668630 136 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2445, 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 { 2, 31, 20, 15, 38, 32, 14, 6, 28, 33, 22, 3, 39, 18, 45, 8, 5, 34, 36, 27, 46, 25, 4, 42, 49, 11, 1, 35, 16, 44, 43, 7, 17, 23, 37, 9, 47, 12, 48, 26, 21, 41, 30, 13, 24, 40, 19, 29, 10 } } } } }, 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 { "30", "1 -0.33", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.37", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.23", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.84", "30 0.15", "37 0.15", "38 0.15", "4 -0.73", "5 0.44", "6 0.1", "7 0.09", "8 -0.14", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 21 hydrophobe", "1 3 cation", "1 4 donor", "6 6 7 9 11 12 15 rings", "6 8 13 14 18 19 20 rings" } } }, count { heavy-atom 21, 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 2 } } }