PC-Compounds ::= { { id { id cid 71483423 }, 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 }, element { o, o, o, o, o, o, n, 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, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 12, 11, 14, 9, 30, 10, 31, 13, 42, 17, 8, 17, 26, 9, 11, 21, 10, 22, 12, 23, 24, 13, 25, 27, 28, 15, 16, 29, 18, 32, 33, 19, 34, 35, 20, 36, 37, 38, 39, 40, 41, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 9, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 8, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 13, below 25, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -1032, 10, -3 }, { 11872, 10, -4 }, { -23501, 10, -4 }, { -40947, 10, -4 }, { -25887, 10, -4 }, { 19142, 10, -4 }, { 4581, 10, -4 }, { -486, 10, -3 }, { -18951, 10, -4 }, { -28759, 10, -4 }, { -553, 10, -4 }, { -23005, 10, -4 }, { -31968, 10, -4 }, { 19686, 10, -4 }, { 28256, 10, -4 }, { 28541, 10, -4 }, { 15782, 10, -4 }, { 3664, 10, -3 }, { 20517, 10, -4 }, { 23734, 10, -4 }, { -478, 10, -3 }, { -18848, 10, -4 }, { -30995, 10, -4 }, { 502, 10, -4 }, { -21653, 10, -4 }, { 3156, 10, -4 }, { -33066, 10, -4 }, { -41863, 10, -4 }, { 13196, 10, -4 }, { -23734, 10, -4 }, { -39148, 10, -4 }, { 21848, 10, -4 }, { 34769, 10, -4 }, { 35369, 10, -4 }, { 34638, 10, -4 }, { 41287, 10, -4 }, { 30488, 10, -4 }, { 44735, 10, -4 }, { 27223, 10, -4 }, { 14808, 10, -4 }, { 13512, 10, -4 }, { -31736, 10, -4 }, { 26643, 10, -4 }, { 3277, 10, -3 }, { 17721, 10, -4 } }, y { { -11547, 10, -4 }, { -4795, 10, -4 }, { 27315, 10, -4 }, { 6301, 10, -4 }, { -33457, 10, -4 }, { 22289, 10, -4 }, { 21719, 10, -4 }, { 12132, 10, -4 }, { 15094, 10, -4 }, { 3923, 10, -4 }, { -2155, 10, -4 }, { -9754, 10, -4 }, { -21236, 10, -4 }, { -14068, 10, -4 }, { -6293, 10, -4 }, { -22163, 10, -4 }, { 25947, 10, -4 }, { -15487, 10, -4 }, { -2987, 10, -3 }, { 36106, 10, -4 }, { 1327, 10, -3 }, { 1666, 10, -3 }, { 4326, 10, -4 }, { -3023, 10, -4 }, { -10598, 10, -4 }, { 25023, 10, -4 }, { -2127, 10, -3 }, { -20645, 10, -4 }, { -21168, 10, -4 }, { 26144, 10, -4 }, { 5526, 10, -4 }, { -17, 10, -3 }, { 807, 10, -4 }, { -15425, 10, -4 }, { -29391, 10, -4 }, { -9683, 10, -4 }, { -23278, 10, -4 }, { -20236, 10, -4 }, { -35715, 10, -4 }, { -23105, 10, -4 }, { -36775, 10, -4 }, { -40619, 10, -4 }, { 31949, 10, -4 }, { 38749, 10, -4 }, { 4511, 10, -3 } }, z { { -3141, 10, -4 }, { -5183, 10, -4 }, { -2797, 10, -4 }, { 6406, 10, -4 }, { 2422, 10, -4 }, { -14966, 10, -4 }, { 3184, 10, -4 }, { -2176, 10, -4 }, { 3049, 10, -4 }, { -587, 10, -4 }, { 1321, 10, -4 }, { 3181, 10, -4 }, { -1342, 10, -4 }, { 2188, 10, -4 }, { 12241, 10, -4 }, { -7359, 10, -4 }, { -3733, 10, -4 }, { 2103, 10, -3 }, { -1776, 10, -3 }, { 4022, 10, -4 }, { -13104, 10, -4 }, { 13906, 10, -4 }, { -11316, 10, -4 }, { 12226, 10, -4 }, { 1405, 10, -3 }, { 12688, 10, -4 }, { -12238, 10, -4 }, { 3291, 10, -4 }, { 7505, 10, -4 }, { -12448, 10, -4 }, { 15931, 10, -4 }, { 18689, 10, -4 }, { 6994, 10, -4 }, { -12678, 10, -4 }, { -1847, 10, -4 }, { 2907, 10, -3 }, { 2564, 10, -3 }, { 15417, 10, -4 }, { -24139, 10, -4 }, { -24198, 10, -4 }, { -12956, 10, -4 }, { -582, 10, -4 }, { 13711, 10, -4 }, { -1538, 10, -4 }, { 5561, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442C01F00000001" }, { 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 { 392412, 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 { 66031, 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 { "10165383 225 15819618450518912452", "12553582 1 18337393738339587183", "12839892 36 18124583447656676816", "13083527 12 18120068809768377890", "13140716 1 18336265730072956739", "14022347 108 18047488732858846675", "14178342 30 18342731897378569795", "14181834 199 18262226811343788372", "14790565 3 17475818454361215332", "15475509 35 17240496805628795659", "16945 1 18410294666691415261", "19049666 15 17048224940886592482", "19591789 44 17836654389114453980", "20028762 73 16400300910118019614", "20600515 1 18194670489224356928", "20645477 70 18194398016779303487", "20905425 154 18266465497330182732", "21421861 104 18263654029240129875", "21501502 16 18337672039646280257", "21524375 3 17832709350200517748", "21650355 55 18046887321836929538", "23184049 29 18408320003737096195", "2334 1 18193840568593948955", "23366157 5 18041560351029945428", "23419403 2 17753572945636335294", "23557571 272 18124601886405218926", "23558518 356 18261387897162593761", "23559900 14 18343024376013506806", "2748010 2 17834961867320889479", "43471831 8 17975127957184833232", "5902787 121 18334009484504136658", "7364860 26 18341057384282221892", "81228 2 18052542062709227274", "90316 7 17900803977998745056", "9925002 15 17337558582520290086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37139, 10, -2 }, { 604, 10, -2 }, { 444, 10, -2 }, { 128, 10, -2 }, { 182, 10, -2 }, { 157, 10, -2 }, { -8, 10, -2 }, { -256, 10, -2 }, { -17, 10, -1 }, { -145, 10, -2 }, { 96, 10, -2 }, { -162, 10, -2 }, { -63, 10, -2 }, { 11, 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 { 729412, 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 { 2206, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 62, 55, 23, 98, 34, 100, 84, 26, 52, 22, 72, 61, 106, 36, 83, 44, 66, 15, 70, 90, 19, 7, 41, 96, 79, 105, 76, 49, 81, 28, 25, 46, 20, 94, 69, 56, 42, 91, 95, 38, 39, 104, 73, 97, 53, 43, 101, 50, 88, 99, 51, 48, 71, 77, 47, 85, 8, 40, 65, 30, 29, 82, 2, 87, 37, 58, 102, 17, 86, 9, 27, 67, 54, 89, 12, 93, 14, 92, 6, 33, 32, 57, 16, 21, 78, 80, 59, 31, 63, 60, 10, 64, 13, 11, 74, 68, 3, 5, 45, 103, 75, 4, 18, 35, 24 } } } } }, 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 { "20", "1 -0.56", "10 0.28", "11 0.56", "12 0.28", "13 0.28", "14 0.28", "17 0.57", "2 -0.56", "20 0.06", "26 0.37", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "42 0.4", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { "13", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }