PC-Compounds ::= { { id { id cid 70980263 }, 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 }, element { o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 7, 15, 12, 17, 9, 28, 8, 15, 8, 10, 11, 8, 18, 19, 15, 16, 20, 13, 21, 14, 22, 13, 14, 23, 24, 25, 26, 27, 29, 30, 31 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 16, bottom 15, below 20, 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 }, conformers { { x { { -25162, 10, -4 }, { 52568, 10, -4 }, { -59567, 10, -4 }, { -4176, 10, -4 }, { -3505, 10, -3 }, { 12839, 10, -4 }, { -12231, 10, -4 }, { -1436, 10, -4 }, { -48717, 10, -4 }, { 22983, 10, -4 }, { 16046, 10, -4 }, { 3954, 10, -3 }, { 36334, 10, -4 }, { 29395, 10, -4 }, { -35757, 10, -4 }, { -50037, 10, -4 }, { 6243, 10, -3 }, { -11414, 10, -4 }, { -11084, 10, -4 }, { -49125, 10, -4 }, { 20721, 10, -4 }, { 8482, 10, -4 }, { 43709, 10, -4 }, { 31838, 10, -4 }, { -49471, 10, -4 }, { -59746, 10, -4 }, { -42163, 10, -4 }, { -67696, 10, -4 }, { 72214, 10, -4 }, { 61559, 10, -4 }, { 62242, 10, -4 } }, y { { 3003, 10, -4 }, { -8424, 10, -4 }, { -6905, 10, -4 }, { 19454, 10, -4 }, { -17788, 10, -4 }, { 3318, 10, -4 }, { -3094, 10, -4 }, { 7536, 10, -4 }, { 2239, 10, -4 }, { 12879, 10, -4 }, { -10188, 10, -4 }, { -4571, 10, -4 }, { 8935, 10, -4 }, { -14133, 10, -4 }, { -5599, 10, -4 }, { 11467, 10, -4 }, { 1872, 10, -4 }, { -8482, 10, -4 }, { -9809, 10, -4 }, { 7762, 10, -4 }, { 23455, 10, -4 }, { -17959, 10, -4 }, { 16875, 10, -4 }, { -24667, 10, -4 }, { 5809, 10, -4 }, { 16537, 10, -4 }, { 19066, 10, -4 }, { -1858, 10, -4 }, { -2976, 10, -4 }, { 8764, 10, -4 }, { 7082, 10, -4 } }, z { { -1826, 10, -4 }, { 1725, 10, -4 }, { -1571, 10, -4 }, { -3001, 10, -4 }, { -49, 10, -3 }, { -866, 10, -4 }, { -1187, 10, -4 }, { -1782, 10, -4 }, { -1824, 10, -4 }, { -1372, 10, -4 }, { 509, 10, -4 }, { 875, 10, -4 }, { -502, 10, -4 }, { 138, 10, -3 }, { -1375, 10, -4 }, { 10166, 10, -4 }, { 1141, 10, -4 }, { 8312, 10, -4 }, { -9763, 10, -4 }, { -1127, 10, -3 }, { -2438, 10, -4 }, { 931, 10, -4 }, { -96, 10, -3 }, { 2448, 10, -4 }, { 19536, 10, -4 }, { 10093, 10, -4 }, { 10313, 10, -4 }, { -3307, 10, -4 }, { 1961, 10, -4 }, { 9608, 10, -4 }, { -8491, 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 "043B12A700000001" }, { 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 { 427015, 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 { 30455, 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 { "10968037 39 18407760343644260103", "11089746 13 17489862735309390793", "11287383 113 15213029266367587636", "11315181 36 18343302591647993017", "11806522 49 18334574638355620062", "12107183 9 17621888591242692619", "12236239 1 18059858350419149346", "12815109 37 18408040701887282138", "12916748 109 9295291668016603175", "13167823 11 18342173405933147247", "13533116 47 14404913444632832902", "13862211 1 18334289856075074770", "1420 363 17095246903861521152", "14251764 18 18343305868834620849", "14252887 29 17846504708104120182", "15048467 5 17918274238105282744", "15196674 1 18337390555668405630", "17834072 33 18343300400956046735", "17834072 8 18187640293881532453", "17834076 25 18410293613981342055", "18186145 218 16950557830813931133", "19141452 34 18410856581721541063", "19489759 90 16917350316734754449", "200 152 18343580733091752449", "20612939 158 17968382341584449477", "20645477 70 18409729538863047119", "21267235 1 18409736157291254790", "22224240 67 17346308315464947774", "23035841 295 18408604734636893602", "23402539 116 18412539924921931190", "23402655 69 18412545426912232758", "23559900 14 18339073899486227840", "23622692 118 17914604193516160087", "26918003 58 18334858328934211787", "2871803 45 18187080625019562762", "300161 21 18341325630711889123", "42 15 18409450280315859685", "4214541 1 18411699885760030669", "42788 4 18342175570132115784", "4463277 17 18411700985087146100", "5104073 3 18338234971997768547", "542803 24 17846780702143307249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32051, 10, -2 }, { 139, 10, -1 }, { 149, 10, -2 }, { 67, 10, -2 }, { 386, 10, -2 }, { 4, 10, -2 }, { -7, 10, -2 }, { -134, 10, -2 }, { -137, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { 28, 10, -2 }, { 8, 10, -2 }, { -52, 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 { 657344, 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 { 1848, 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, 7, 169, 148, 115, 116, 35, 39, 147, 6, 67, 32, 94, 34, 160, 72, 103, 42, 2, 100, 40, 9, 173, 53, 165, 61, 167, 120, 157, 86, 13, 77, 162, 8, 122, 83, 70, 109, 30, 131, 121, 54, 31, 132, 41, 16, 24, 89, 129, 163, 133, 153, 48, 12, 152, 151, 5, 43, 14, 93, 140, 21, 108, 58, 46, 104, 158, 23, 45, 73, 91, 136, 171, 68, 90, 47, 4, 60, 26, 56, 22, 150, 97, 65, 119, 85, 156, 110, 149, 76, 52, 59, 33, 161, 15, 145, 62, 87, 172, 159, 38, 27, 101, 125, 107, 25, 71, 79, 63, 29, 81, 127, 80, 44, 114, 168, 106, 49, 50, 99, 17, 146, 74, 141, 98, 154, 75, 84, 69, 57, 37, 3, 170, 155, 105, 55, 11, 111, 66, 128, 78, 20, 143, 18, 134, 36, 130, 82, 137, 51, 10, 19, 28, 166, 113, 142, 112, 164, 92, 88, 139, 117, 118, 138, 64, 124, 96, 135, 144, 102, 95, 123, 126 } } } } }, 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 -0.43", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.66", "17 0.28", "2 -0.36", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.4", "3 -0.68", "4 -0.57", "5 -0.57", "6 0.09", "7 0.34", "8 0.42", "9 0.34" } }, { 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 6 10 11 12 13 14 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 2 } } }