PC-Compounds ::= { { id { id cid 70249333 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { f, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 13, 14, 16, 17, 18, 23, 10, 11, 12, 20, 26, 23, 25, 52, 24, 26, 32, 15, 33, 34, 13, 35, 36, 14, 37, 38, 41, 42, 43, 44, 16, 39, 40, 45, 46, 18, 19, 22, 20, 47, 21, 22, 24, 48, 49, 50, 51, 27, 28, 53, 29, 30, 54, 31, 55, 31, 56, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -34644, 10, -4 }, { -43149, 10, -4 }, { 2366, 10, -3 }, { 11927, 10, -4 }, { -15778, 10, -4 }, { 63787, 10, -4 }, { -10529, 10, -4 }, { 65534, 10, -4 }, { -65847, 10, -4 }, { -3287, 10, -4 }, { -26456, 10, -4 }, { -19851, 10, -4 }, { -39416, 10, -4 }, { -32961, 10, -4 }, { 8532, 10, -4 }, { 21688, 10, -4 }, { 30594, 10, -4 }, { 24694, 10, -4 }, { 43711, 10, -4 }, { 51183, 10, -4 }, { 45117, 10, -4 }, { 31933, 10, -4 }, { 239, 10, -3 }, { 52895, 10, -4 }, { -2187, 10, -3 }, { 70277, 10, -4 }, { -33915, 10, -4 }, { -21229, 10, -4 }, { -4532, 10, -3 }, { -32633, 10, -4 }, { -44678, 10, -4 }, { -56359, 10, -4 }, { -1848, 10, -4 }, { -3555, 10, -4 }, { -23749, 10, -4 }, { -28038, 10, -4 }, { -2121, 10, -3 }, { -12394, 10, -4 }, { 7538, 10, -4 }, { 8966, 10, -4 }, { -38504, 10, -4 }, { -47518, 10, -4 }, { -3632, 10, -3 }, { -31821, 10, -4 }, { 29954, 10, -4 }, { 21471, 10, -4 }, { 48268, 10, -4 }, { 27523, 10, -4 }, { 5676, 10, -4 }, { 1742, 10, -4 }, { 49061, 10, -4 }, { -11313, 10, -4 }, { 80426, 10, -4 }, { -12066, 10, -4 }, { -54634, 10, -4 }, { -3198, 10, -3 } }, y { { -1029, 10, -3 }, { 39184, 10, -4 }, { 20527, 10, -4 }, { -4237, 10, -4 }, { 34355, 10, -4 }, { -1085, 10, -4 }, { -11172, 10, -4 }, { -25119, 10, -4 }, { -40736, 10, -4 }, { 26914, 10, -4 }, { 25666, 10, -4 }, { 40294, 10, -4 }, { 33612, 10, -4 }, { 47902, 10, -4 }, { 36521, 10, -4 }, { 29056, 10, -4 }, { 8913, 10, -4 }, { -3432, 10, -4 }, { 958, 10, -3 }, { -1922, 10, -4 }, { -14331, 10, -4 }, { -15086, 10, -4 }, { -11249, 10, -4 }, { -25595, 10, -4 }, { -17217, 10, -4 }, { -12726, 10, -4 }, { -16655, 10, -4 }, { -23875, 10, -4 }, { -22751, 10, -4 }, { -29973, 10, -4 }, { -29411, 10, -4 }, { -3566, 10, -3 }, { 20578, 10, -4 }, { 20211, 10, -4 }, { 21676, 10, -4 }, { 17184, 10, -4 }, { 32459, 10, -4 }, { 47361, 10, -4 }, { 43501, 10, -4 }, { 4246, 10, -3 }, { 41634, 10, -4 }, { 27003, 10, -4 }, { 51823, 10, -4 }, { 56416, 10, -4 }, { 36232, 10, -4 }, { 23355, 10, -4 }, { 19301, 10, -4 }, { -24812, 10, -4 }, { -21604, 10, -4 }, { -621, 10, -3 }, { -35622, 10, -4 }, { -632, 10, -3 }, { -11981, 10, -4 }, { -24541, 10, -4 }, { -22225, 10, -4 }, { -35126, 10, -4 } }, z { { 2421, 10, -3 }, { -6062, 10, -4 }, { 7223, 10, -4 }, { 12121, 10, -4 }, { 79, 10, -4 }, { -6807, 10, -4 }, { 10595, 10, -4 }, { -6808, 10, -4 }, { -14739, 10, -4 }, { -139, 10, -3 }, { 522, 10, -3 }, { -12731, 10, -4 }, { 6547, 10, -4 }, { -10973, 10, -4 }, { -2214, 10, -4 }, { -3969, 10, -4 }, { 5001, 10, -4 }, { 7472, 10, -4 }, { 213, 10, -4 }, { -22, 10, -2 }, { 335, 10, -4 }, { 5149, 10, -4 }, { 4026, 10, -4 }, { -2197, 10, -4 }, { 5421, 10, -4 }, { -8861, 10, -4 }, { 12432, 10, -4 }, { -682, 10, -3 }, { 7202, 10, -4 }, { -12048, 10, -4 }, { -5037, 10, -4 }, { -10391, 10, -4 }, { 7448, 10, -4 }, { -10076, 10, -4 }, { 15064, 10, -4 }, { -157, 10, -3 }, { -20302, 10, -4 }, { -16484, 10, -4 }, { -10581, 10, -4 }, { 7006, 10, -4 }, { 1397, 10, -3 }, { 9791, 10, -4 }, { -20627, 10, -4 }, { -4152, 10, -4 }, { -445, 10, -3 }, { -13349, 10, -4 }, { -1606, 10, -4 }, { 7205, 10, -4 }, { 2631, 10, -4 }, { -5693, 10, -4 }, { -539, 10, -4 }, { 1946, 10, -3 }, { -12573, 10, -4 }, { -1261, 10, -3 }, { 12788, 10, -4 }, { -21602, 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 "042FEB7500000002" }, { 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 { 963335, 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 { 66009, 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 { "10622 236 17413577695294214759", "11991303 11 18044091250703466365", "12156800 1 18120968068609126436", "12166972 35 18057322993018586027", "12645989 146 18340773735941646975", "13540713 4 18201422676605122328", "14114211 80 17836649617570163017", "14347332 77 18411978070423014818", "14556957 393 18115323261937999326", "14674994 50 18340494343971366713", "14681490 219 18265048218267875500", "15198563 99 18410566298088381101", "15276724 80 18339648931498955900", "15444296 7 17970367947894133228", "15483637 11 18410007698061402997", "15876981 60 18334304157962554871", "15927050 60 18120370960754594139", "18365409 1 18263641767372718421", "19311894 1 18338231544714566444", "21133410 62 17754156615219634781", "21344244 181 17695066596103175070", "221357 26 18335698394805315310", "244849 19 17559933516420974480", "24771750 20 16746216039150607357", "255183 451 18196931304670950639", "3388396 114 17900564546299198724", "3610482 184 17823721693394977950", "4046055 25 18127403678271980095", "4058900 60 17469322539252845109", "513202 73 18410300206946526387", "5171179 24 18342171211089113664", "613672 6 17973155411997187457", "70251023 43 18339357594918689642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60876, 10, -2 }, { 1548, 10, -2 }, { 704, 10, -2 }, { 127, 10, -2 }, { 1348, 10, -2 }, { 635, 10, -2 }, { 2, 10, -1 }, { -1546, 10, -2 }, { -471, 10, -2 }, { -1257, 10, -2 }, { -281, 10, -2 }, { -135, 10, -2 }, { -41, 10, -2 }, { -31, 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 { 1305847, 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 { 3358, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 60, 145, 78, 76, 132, 133, 52, 89, 100, 35, 6, 143, 106, 139, 135, 34, 101, 146, 62, 125, 85, 148, 11, 97, 152, 117, 138, 37, 59, 107, 71, 47, 65, 153, 109, 18, 8, 122, 36, 142, 140, 84, 77, 98, 16, 121, 156, 104, 141, 39, 1, 157, 105, 58, 31, 21, 38, 48, 136, 17, 131, 13, 55, 102, 43, 66, 90, 108, 123, 74, 112, 87, 14, 46, 61, 129, 124, 68, 127, 130, 42, 27, 126, 26, 128, 147, 137, 155, 75, 144, 25, 22, 94, 92, 110, 73, 64, 12, 20, 150, 32, 81, 99, 119, 151, 63, 57, 56, 44, 114, 158, 15, 95, 134, 154, 5, 113, 29, 70, 91, 86, 82, 53, 69, 49, 30, 50, 88, 115, 149, 111, 51, 79, 23, 45, 7, 67, 40, 10, 28, 93, 72, 33, 118, 80, 96, 120, 9, 54, 19, 41, 24, 103, 4, 116, 83, 3 } } } } }, 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 { "38", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.28", "14 0.28", "16 0.28", "17 0.08", "18 0.08", "19 -0.15", "2 -0.56", "20 0.31", "22 -0.15", "23 0.65", "24 0.16", "25 0.1", "26 0.47", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.07", "32 0.48", "4 -0.36", "47 0.15", "48 0.15", "5 -0.81", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 -0.87", "8 -0.62", "9 -0.56" } }, { 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 { 102, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "3 6 8 26 cation", "6 17 18 19 20 21 22 rings", "6 2 5 11 12 13 14 rings", "6 25 27 28 29 30 31 rings", "6 6 8 20 21 24 26 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }