PC-Compounds ::= { { id { id cid 71426847 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 9, 11, 8, 29, 10, 30, 17, 6, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 26, 27, 28, 12, 13, 14, 31, 15, 32, 16, 17, 16, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 6, bottom 10, below 24, 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 }, conformers { { x { { -901, 10, -3 }, { 54647, 10, -4 }, { 75808, 10, -4 }, { -65817, 10, -4 }, { 27317, 10, -4 }, { 39405, 10, -4 }, { 14645, 10, -4 }, { 52125, 10, -4 }, { 241, 10, -3 }, { 6433, 10, -3 }, { -21166, 10, -4 }, { -31511, 10, -4 }, { -23187, 10, -4 }, { -43878, 10, -4 }, { -35553, 10, -4 }, { -45899, 10, -4 }, { -54665, 10, -4 }, { 25765, 10, -4 }, { 29192, 10, -4 }, { 40992, 10, -4 }, { 37313, 10, -4 }, { 12737, 10, -4 }, { 16063, 10, -4 }, { 50602, 10, -4 }, { 1116, 10, -4 }, { 407, 10, -3 }, { 62673, 10, -4 }, { 66501, 10, -4 }, { 62784, 10, -4 }, { 83246, 10, -4 }, { -29836, 10, -4 }, { -15496, 10, -4 }, { -37149, 10, -4 }, { -55452, 10, -4 }, { -52469, 10, -4 } }, y { { -1978, 10, -4 }, { 11684, 10, -4 }, { -3087, 10, -4 }, { -11095, 10, -4 }, { 2527, 10, -4 }, { -6876, 10, -4 }, { -4278, 10, -4 }, { -36, 10, -3 }, { 4751, 10, -4 }, { -9485, 10, -4 }, { 1637, 10, -4 }, { -7693, 10, -4 }, { 14653, 10, -4 }, { -4009, 10, -4 }, { 18336, 10, -4 }, { 9007, 10, -4 }, { -13736, 10, -4 }, { 5596, 10, -4 }, { 11621, 10, -4 }, { -9594, 10, -4 }, { -16119, 10, -4 }, { -1354, 10, -3 }, { -731, 10, -3 }, { 2487, 10, -4 }, { 7414, 10, -4 }, { 13881, 10, -4 }, { -18851, 10, -4 }, { -11741, 10, -4 }, { 15598, 10, -4 }, { -9276, 10, -4 }, { -17814, 10, -4 }, { 22293, 10, -4 }, { 28486, 10, -4 }, { 12105, 10, -4 }, { -23863, 10, -4 } }, z { { -10075, 10, -4 }, { -3162, 10, -4 }, { 8403, 10, -4 }, { 6455, 10, -4 }, { -696, 10, -4 }, { -1496, 10, -4 }, { -597, 10, -3 }, { 4055, 10, -4 }, { -4973, 10, -4 }, { 2962, 10, -4 }, { -4863, 10, -4 }, { -4157, 10, -4 }, { -269, 10, -4 }, { 1141, 10, -4 }, { 5033, 10, -4 }, { 5736, 10, -4 }, { 1876, 10, -4 }, { 9718, 10, -4 }, { -6522, 10, -4 }, { -12009, 10, -4 }, { 402, 10, -3 }, { -404, 10, -4 }, { -16419, 10, -4 }, { 14532, 10, -4 }, { 5601, 10, -4 }, { -10812, 10, -4 }, { 8377, 10, -4 }, { -7533, 10, -4 }, { 452, 10, -4 }, { 7446, 10, -4 }, { -7763, 10, -4 }, { -884, 10, -4 }, { 8555, 10, -4 }, { 989, 10, -3 }, { -1914, 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 "0441E31F00000001" }, { 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 { 389911, 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 { 35529, 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 { "10 15 18060134367014640250", "11315181 36 18260550030610625213", "11858739 19 11963380839628662008", "12091667 2 16515684416165608885", "12107183 9 17617658756946310360", "12236239 1 18186804681517617892", "12596602 18 18334575741751090184", "12916748 109 17346886637290645112", "13073987 5 18200595796178453074", "13288520 33 18113337518585058663", "13668630 136 16298389075840749907", "13964095 4 8430319043141634306", "1420 363 18334296470166442022", "14251732 16 18410012177986534160", "14251764 18 18408040732759083844", "14251764 46 18411417315234343682", "15048467 5 11815898955021395794", "15242439 84 12035450553394080999", "15690457 1 18261672670975394067", "15716309 27 18408323302235205591", "17834072 8 11530482233272398062", "17834076 25 13830130594244117006", "17844677 252 18412269423982625256", "17870717 6 12396301430940974713", "18222031 100 15719111362373440582", "19433438 28 18272928328026118024", "19489759 90 18334295353553936449", "200 152 16298385764795276933", "20281389 69 17418371394407792520", "20621476 66 10663826286381816219", "20645477 56 16917343719069116285", "22224240 67 16845573132479826791", "2297311 6 18130801039614070397", "23035841 295 18040434399456816970", "23081809 10 17530690883625098716", "23402539 116 18040151799304124421", "23559900 14 17970066845554929409", "29717793 49 7853576833932653248", "3004659 81 8214140755549690190", "328311 84 17775010055725286174", "42788 4 18412544306141844940", "5104073 3 17986963954949838539", "542803 24 13038903326656308422", "559249 180 18113053823173585455", "59682541 35 18059854021055581802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32637, 10, -2 }, { 1889, 10, -2 }, { 14, 10, -1 }, { 82, 10, -2 }, { 228, 10, -1 }, { 32, 10, -2 }, { -2, 10, -2 }, { -459, 10, -2 }, { 568, 10, -2 }, { -169, 10, -2 }, { 14, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -24, 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 { 65304, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1923, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 93, 66, 6, 48, 85, 22, 18, 42, 25, 7, 73, 27, 23, 17, 88, 49, 30, 31, 41, 68, 86, 20, 67, 95, 84, 36, 15, 11, 43, 64, 55, 62, 12, 9, 80, 72, 81, 2, 34, 19, 70, 74, 4, 99, 100, 35, 69, 53, 90, 96, 92, 3, 65, 83, 98, 58, 32, 78, 47, 91, 63, 29, 97, 75, 77, 57, 37, 40, 33, 59, 38, 5, 94, 54, 79, 50, 39, 45, 61, 82, 44, 89, 28, 16, 71, 8, 24, 52, 26, 13, 60, 101, 76, 87, 21, 10, 14, 51, 46, 56 } } } } }, 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 { "21", "1 -0.36", "10 0.28", "11 0.08", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.42", "2 -0.68", "29 0.4", "3 -0.68", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.06", "4 -0.57", "8 0.28", "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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 1 } } }