PC-Compounds ::= { { id { id cid 69589074 }, 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 { p, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24 }, aid2 { 5, 7, 8, 9, 15, 16, 13, 20, 14, 31, 17, 18, 40, 41, 22, 16, 18, 19, 18, 22, 35, 14, 16, 25, 15, 26, 17, 27, 28, 29, 30, 21, 32, 23, 33, 34, 22, 36, 24, 37, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 16, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 14, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 11, below 28, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 44445, 10, -4 }, { 5837, 10, -4 }, { -25182, 10, -4 }, { -10762, 10, -4 }, { 31512, 10, -4 }, { -28837, 10, -4 }, { 38467, 10, -4 }, { 46944, 10, -4 }, { 56341, 10, -4 }, { -4828, 10, -4 }, { -6955, 10, -4 }, { -16865, 10, -4 }, { -11183, 10, -4 }, { -3835, 10, -4 }, { 9178, 10, -4 }, { -7304, 10, -4 }, { 19857, 10, -4 }, { -18311, 10, -4 }, { 4539, 10, -4 }, { -29065, 10, -4 }, { 5766, 10, -4 }, { -563, 10, -3 }, { -43915, 10, -4 }, { -50215, 10, -4 }, { -7301, 10, -4 }, { -252, 10, -3 }, { 13217, 10, -4 }, { -14091, 10, -4 }, { 22264, 10, -4 }, { 16559, 10, -4 }, { -5506, 10, -4 }, { 13003, 10, -4 }, { -26116, 10, -4 }, { -2412, 10, -3 }, { -24899, 10, -4 }, { 14895, 10, -4 }, { -4987, 10, -3 }, { -61051, 10, -4 }, { -44741, 10, -4 }, { 44627, 10, -4 }, { 54806, 10, -4 } }, y { { -7381, 10, -4 }, { -413, 10, -3 }, { -12459, 10, -4 }, { -29072, 10, -4 }, { -10156, 10, -4 }, { 17719, 10, -4 }, { 1962, 10, -4 }, { -2154, 10, -3 }, { -1703, 10, -4 }, { 50815, 10, -4 }, { 12932, 10, -4 }, { 34187, 10, -4 }, { -1066, 10, -3 }, { -23048, 10, -4 }, { -17213, 10, -4 }, { -505, 10, -4 }, { -15517, 10, -4 }, { 21279, 10, -4 }, { 17739, 10, -4 }, { -19295, 10, -4 }, { 30066, 10, -4 }, { 39409, 10, -4 }, { -20817, 10, -4 }, { -3261, 10, -3 }, { -7474, 10, -4 }, { -30627, 10, -4 }, { -22955, 10, -4 }, { -99, 10, -3 }, { -25291, 10, -4 }, { -8953, 10, -4 }, { -36718, 10, -4 }, { 11083, 10, -4 }, { -1341, 10, -3 }, { -29058, 10, -4 }, { 40352, 10, -4 }, { 33462, 10, -4 }, { -11729, 10, -4 }, { -33048, 10, -4 }, { -41967, 10, -4 }, { 5835, 10, -4 }, { -22553, 10, -4 } }, z { { 4039, 10, -4 }, { -15145, 10, -4 }, { 701, 10, -4 }, { -15603, 10, -4 }, { -53, 10, -2 }, { -12207, 10, -4 }, { 15807, 10, -4 }, { 1144, 10, -3 }, { -3136, 10, -4 }, { 9065, 10, -4 }, { -5557, 10, -4 }, { -1612, 10, -4 }, { 7, 10, -4 }, { -4675, 10, -4 }, { -10009, 10, -4 }, { -10608, 10, -4 }, { 714, 10, -4 }, { -6869, 10, -4 }, { 621, 10, -4 }, { 12577, 10, -4 }, { 5588, 10, -4 }, { 4608, 10, -4 }, { 12599, 10, -4 }, { 12956, 10, -4 }, { 978, 10, -3 }, { 3098, 10, -4 }, { -18424, 10, -4 }, { -19211, 10, -4 }, { 5023, 10, -4 }, { 8798, 10, -4 }, { -18515, 10, -4 }, { 1406, 10, -4 }, { 21342, 10, -4 }, { 131, 10, -2 }, { -2453, 10, -4 }, { 10324, 10, -4 }, { 12348, 10, -4 }, { 12971, 10, -4 }, { 13231, 10, -4 }, { 22385, 10, -4 }, { 17217, 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 "0425D85200000001" }, { 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 { 234176, 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 { 71094, 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 { "10906281 52 18269843004262946885", "12293681 160 17904453261671377989", "12553582 1 18195521717572472604", "12788726 201 18261412052090710910", "13134695 92 18190753131490785319", "13140716 1 18410859845469541385", "13899415 154 18120957228248989150", "14363568 33 18050572034304682592", "14787075 74 18122608480113328469", "14955137 171 18195826264797739782", "15420108 30 17627239196785623119", "17980427 23 17416692547432058599", "20600515 1 18115047275988105583", "21041028 32 18337394945098322549", "21524375 3 17836349459637942006", "23419403 2 18043795692850570047", "23558518 356 17763459517643249279", "23845131 108 17545048104434046233", "3380486 145 18272367572970095615", "3886686 26 17468463829620287458", "474 4 17547848552023210940", "57672749 33 18194410123932888555", "69474 34 18339927146353071155", "90316 7 18342170102897756614", "9981440 41 17839441311804735234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43497, 10, -2 }, { 806, 10, -2 }, { 555, 10, -2 }, { 136, 10, -2 }, { 349, 10, -2 }, { 795, 10, -2 }, { -2, 10, -2 }, { -98, 10, -1 }, { 425, 10, -2 }, { -223, 10, -2 }, { 12, 10, -1 }, { -35, 10, -2 }, { -49, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 885147, 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 { 2537, 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 { 1, 80, 36, 47, 49, 77, 114, 23, 86, 110, 29, 17, 35, 107, 27, 15, 54, 25, 115, 37, 83, 76, 59, 102, 63, 41, 13, 96, 42, 68, 106, 117, 111, 19, 72, 64, 61, 92, 60, 120, 28, 31, 20, 58, 109, 46, 90, 66, 67, 82, 93, 65, 75, 11, 101, 21, 84, 113, 91, 34, 74, 14, 78, 38, 22, 69, 104, 81, 105, 39, 70, 57, 12, 71, 52, 73, 116, 6, 32, 98, 88, 8, 97, 99, 33, 9, 16, 108, 50, 87, 95, 56, 85, 48, 43, 103, 62, 55, 94, 112, 51, 89, 119, 79, 100, 44, 40, 45, 118, 7, 53, 26, 4, 3, 18, 10, 24, 30, 5, 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 1.51", "10 -0.57", "11 -0.47", "12 -0.49", "13 0.28", "14 0.28", "15 0.28", "16 0.58", "17 0.28", "18 0.69", "19 -0.04", "2 -0.56", "20 0.42", "21 -0.14", "22 0.62", "23 -0.29", "24 -0.3", "3 -0.56", "31 0.4", "32 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.5", "41 0.5", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "14", "1 10 acceptor", "1 12 donor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 13 14 15 16 rings", "6 11 12 18 19 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }