PC-Compounds ::= { { id { id cid 2293360 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 9, 10, 7, 8, 9, 9, 10, 24, 7, 10, 11, 12, 22, 23, 13, 25, 20, 26, 15, 27, 15, 16, 17, 28, 18, 29, 19, 30, 21, 31, 21, 32, 33, 34, 35 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 10, right 11, rtop 13, rbottom 25, parity same, type planar }, planar { left 13, ltop 11, lbottom 27, right 15, rtop 28, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { 546, 10, -3 }, { 512, 10, -2 }, { 21903, 10, -4 }, { 28403, 10, -4 }, { 36187, 10, -4 }, { 12588, 10, -4 }, { 14849, 10, -4 }, { 31131, 10, -4 }, { 39417, 10, -4 }, { 23659, 10, -4 }, { -1, 10, -4 }, { 32334, 10, -4 }, { -11577, 10, -4 }, { -36289, 10, -4 }, { -24129, 10, -4 }, { -35631, 10, -4 }, { -48151, 10, -4 }, { -47143, 10, -4 }, { -59662, 10, -4 }, { 24609, 10, -4 }, { -59158, 10, -4 }, { 40535, 10, -4 }, { 23216, 10, -4 }, { 44073, 10, -4 }, { -1977, 10, -4 }, { 40083, 10, -4 }, { -11352, 10, -4 }, { -25836, 10, -4 }, { -2663, 10, -3 }, { -48699, 10, -4 }, { -46776, 10, -4 }, { -6902, 10, -3 }, { 26032, 10, -4 }, { 16782, 10, -4 }, { -68125, 10, -4 } }, y { { -10186, 10, -4 }, { -679, 10, -4 }, { 3382, 10, -3 }, { -5968, 10, -4 }, { 16154, 10, -4 }, { 1213, 10, -3 }, { -2335, 10, -4 }, { -20094, 10, -4 }, { 2794, 10, -4 }, { 21866, 10, -4 }, { 16597, 10, -4 }, { -27176, 10, -4 }, { 8037, 10, -4 }, { 4382, 10, -4 }, { 12643, 10, -4 }, { -7955, 10, -4 }, { 9105, 10, -4 }, { -15779, 10, -4 }, { 1281, 10, -4 }, { -37475, 10, -4 }, { -11162, 10, -4 }, { -21169, 10, -4 }, { -24418, 10, -4 }, { 22519, 10, -4 }, { 27135, 10, -4 }, { -23854, 10, -4 }, { -2614, 10, -4 }, { 23292, 10, -4 }, { -11867, 10, -4 }, { 1877, 10, -3 }, { -25434, 10, -4 }, { 4874, 10, -4 }, { -42274, 10, -4 }, { -41268, 10, -4 }, { -17246, 10, -4 } }, z { { 3796, 10, -4 }, { 362, 10, -3 }, { -3531, 10, -4 }, { 3483, 10, -4 }, { 62, 10, -4 }, { -36, 10, -4 }, { 2563, 10, -4 }, { 594, 10, -3 }, { 2473, 10, -4 }, { -1376, 10, -4 }, { -1209, 10, -4 }, { -7143, 10, -4 }, { -89, 10, -4 }, { -319, 10, -4 }, { -1286, 10, -4 }, { 5956, 10, -4 }, { -5702, 10, -4 }, { 687, 10, -3 }, { -4787, 10, -4 }, { -10785, 10, -4 }, { 1499, 10, -4 }, { 11457, 10, -4 }, { 1217, 10, -3 }, { -727, 10, -4 }, { -3027, 10, -4 }, { -14008, 10, -4 }, { 339, 10, -4 }, { -2766, 10, -4 }, { 10589, 10, -4 }, { -10642, 10, -4 }, { 11831, 10, -4 }, { -8968, 10, -4 }, { -20406, 10, -4 }, { -4308, 10, -4 }, { 2225, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0022FE7000000001" }, { 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 { 63282, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10835480 77 18335410297263691813", "108634 29 17968388938638651995", "114674 6 18334297535002340370", "11719270 70 18411412934710404906", "11963148 33 18408597063831474210", "12107183 9 17839191710239167217", "12293681 25 18042994028467761354", "12596602 18 16630521886317093795", "13167823 11 18410571821173801157", "13402501 40 18334013886766630131", "13533116 47 18273495668016098107", "13836976 161 18335142033431719260", "13955234 65 18342174517881381857", "14863182 85 18411143524349816830", "14866123 147 17404868051330586969", "15196674 1 18334574689890017897", "15250474 111 18200302364271598023", "15352361 1 18409729517662172811", "15927050 60 17764306537578036348", "15961568 22 16516528957123961533", "17492 89 18269557152408502151", "17844677 252 18411424973445953545", "1979834 28 18272362071185236210", "200 152 18342736338922983705", "20645477 70 18408319986625753199", "20693207 138 18113618946180044399", "21033650 10 16662623047133291460", "21065198 57 18408039615888498605", "21197605 99 18193280925634315091", "21267235 1 18409454686614695264", "21279426 13 18263640655202378997", "21307412 95 17263850182782855134", "221490 88 18335708230000380643", "2215653 11 18336819811224730455", "22224240 67 18058999679873664176", "23424784 1240 18335434495046173195", "23557571 272 17458337538150029821", "23559900 14 18408597063793641585", "239999 70 18187362151240339264", "3004659 81 18186518791340731713", "314194 84 18272928349938531287", "33824 294 18409445903781056448", "3421961 26 18341048515132537974", "4073 2 17967536817812310441", "4214541 1 18334292063968132013", "5104073 3 18270677550340634369", "5283173 99 18040986307772429213", "59755656 215 18260547839792039510", "9709674 26 18334581252489523339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4046, 10, -1 }, { 1269, 10, -2 }, { 331, 10, -2 }, { 8, 10, -1 }, { 1481, 10, -2 }, { 134, 10, -2 }, { -5, 10, -2 }, { 37, 10, -1 }, { 6, 10, -2 }, { -445, 10, -2 }, { -93, 10, -2 }, { 2, 10, -2 }, { 34, 10, -2 }, { 101, 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 { 860679, 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 { 2227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 3, 2 } } } } }, 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 { "33", "1 -0.57", "10 0.62", "11 -0.15", "12 -0.29", "13 -0.15", "14 0.03", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.3", "21 -0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.42", "5 -0.49", "6 0.03", "7 0.62", "8 0.44", "9 0.69" } }, { 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 { 44, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 5 donor", "6 14 16 17 18 19 21 rings", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }