PC-Compounds ::= { { id { id cid 24880901 }, 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, 57, 58 }, element { o, n, n, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 19, 19, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 20, 3, 9, 14, 18, 17, 22, 18, 22, 20, 21, 45, 22, 27, 48, 31, 33, 10, 11, 34, 12, 35, 36, 13, 37, 38, 13, 39, 40, 41, 42, 15, 43, 17, 18, 17, 19, 20, 44, 21, 23, 24, 25, 46, 26, 47, 26, 49, 50, 28, 51, 52, 29, 53, 54, 30, 31, 32, 55, 56, 33, 57, 58 }, order { double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 17, top 19, bottom 20, below 44, parity any, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -165, 10, -3 }, { -42133, 10, -4 }, { -38136, 10, -4 }, { 1231, 10, -4 }, { -15868, 10, -4 }, { 16551, 10, -4 }, { 6844, 10, -4 }, { 6507, 10, -3 }, { -5675, 10, -3 }, { -62521, 10, -4 }, { -6578, 10, -3 }, { -73556, 10, -4 }, { -78592, 10, -4 }, { -32079, 10, -4 }, { -20831, 10, -4 }, { -3201, 10, -4 }, { -7875, 10, -4 }, { -24948, 10, -4 }, { 7816, 10, -4 }, { 3528, 10, -4 }, { 191, 10, -2 }, { -3274, 10, -4 }, { 7911, 10, -4 }, { 30797, 10, -4 }, { 19646, 10, -4 }, { 3099, 10, -3 }, { 20554, 10, -4 }, { 27557, 10, -4 }, { 42223, 10, -4 }, { 46553, 10, -4 }, { 51795, 10, -4 }, { 6013, 10, -3 }, { 68901, 10, -4 }, { -57259, 10, -4 }, { -66898, 10, -4 }, { -55043, 10, -4 }, { -67674, 10, -4 }, { -61309, 10, -4 }, { -81452, 10, -4 }, { -69368, 10, -4 }, { -84332, 10, -4 }, { -84957, 10, -4 }, { -33943, 10, -4 }, { -11312, 10, -4 }, { 23362, 10, -4 }, { -815, 10, -4 }, { 39518, 10, -4 }, { 4003, 10, -4 }, { 20022, 10, -4 }, { 39994, 10, -4 }, { 21698, 10, -4 }, { 25477, 10, -4 }, { 22682, 10, -4 }, { 26468, 10, -4 }, { 3942, 10, -3 }, { 49031, 10, -4 }, { 63725, 10, -4 }, { 7959, 10, -3 } }, y { { 19764, 10, -4 }, { -76, 10, -3 }, { -13669, 10, -4 }, { -4937, 10, -4 }, { -22943, 10, -4 }, { 26068, 10, -4 }, { -27748, 10, -4 }, { -25756, 10, -4 }, { 2477, 10, -4 }, { -2537, 10, -4 }, { -3527, 10, -4 }, { -12396, 10, -4 }, { -735, 10, -3 }, { 8342, 10, -4 }, { 743, 10, -4 }, { 1924, 10, -3 }, { 5157, 10, -4 }, { -12833, 10, -4 }, { 2279, 10, -3 }, { 21589, 10, -4 }, { 26784, 10, -4 }, { -17917, 10, -4 }, { 22762, 10, -4 }, { 30728, 10, -4 }, { 26714, 10, -4 }, { 30653, 10, -4 }, { -24474, 10, -4 }, { -20981, 10, -4 }, { -17876, 10, -4 }, { -4897, 10, -4 }, { -27861, 10, -4 }, { -2336, 10, -4 }, { -13015, 10, -4 }, { 13436, 10, -4 }, { 5947, 10, -4 }, { -7094, 10, -4 }, { 364, 10, -3 }, { -12442, 10, -4 }, { -12781, 10, -4 }, { -22471, 10, -4 }, { -14919, 10, -4 }, { 1469, 10, -4 }, { 18993, 10, -4 }, { 26535, 10, -4 }, { 28444, 10, -4 }, { 19772, 10, -4 }, { 33768, 10, -4 }, { -37416, 10, -4 }, { 2676, 10, -3 }, { 33675, 10, -4 }, { -1646, 10, -3 }, { -33233, 10, -4 }, { -12411, 10, -4 }, { -29266, 10, -4 }, { 3225, 10, -4 }, { -38187, 10, -4 }, { 7701, 10, -4 }, { -11547, 10, -4 } }, z { { -30346, 10, -4 }, { 1037, 10, -4 }, { 913, 10, -4 }, { -5504, 10, -4 }, { -2174, 10, -4 }, { -16906, 10, -4 }, { -5499, 10, -4 }, { 2981, 10, -4 }, { 3176, 10, -4 }, { 16578, 10, -4 }, { -7748, 10, -4 }, { 12911, 10, -4 }, { -495, 10, -4 }, { -864, 10, -4 }, { -2312, 10, -4 }, { -5743, 10, -4 }, { -4483, 10, -4 }, { -1158, 10, -4 }, { 3884, 10, -4 }, { -1943, 10, -3 }, { -3255, 10, -4 }, { -4312, 10, -4 }, { 17714, 10, -4 }, { 2919, 10, -4 }, { 24213, 10, -4 }, { 16877, 10, -4 }, { -7742, 10, -4 }, { 5382, 10, -4 }, { 3626, 10, -4 }, { 1148, 10, -4 }, { 4444, 10, -4 }, { -415, 10, -4 }, { 584, 10, -4 }, { 2884, 10, -4 }, { 21982, 10, -4 }, { 23146, 10, -4 }, { -15805, 10, -4 }, { -12299, 10, -4 }, { 20468, 10, -4 }, { 11825, 10, -4 }, { -5915, 10, -4 }, { 89, 10, -3 }, { -982, 10, -4 }, { -4771, 10, -4 }, { -24019, 10, -4 }, { 23414, 10, -4 }, { -2753, 10, -4 }, { -4452, 10, -4 }, { 35075, 10, -4 }, { 22159, 10, -4 }, { -15151, 10, -4 }, { -12152, 10, -4 }, { 1021, 10, -3 }, { 12512, 10, -4 }, { 343, 10, -4 }, { 6342, 10, -4 }, { -2372, 10, -4 }, { -564, 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 "017BA70500000001" }, { 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 { 905285, 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 { 61136, 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 { "10290309 65 18192983834567933750", "10692045 39 18343582958385900627", "1100329 8 18342737450786925610", "12156800 1 16127280813484976896", "12522641 24 18059575828098192393", "12717326 120 16517388806241502387", "13402501 40 18410288078438683374", "13533116 47 18271523190794288665", "13899415 154 18343306950797179282", "14020679 6 18041001773311482531", "14068700 675 17989202629390654545", "14849402 71 18271812366779314505", "14955137 171 18272657826501145670", "15131766 46 15193561366197413122", "15219462 58 16624581362061966539", "15448158 6 18337384942579231814", "15927050 60 17911514617360071926", "16090146 7 17059792103674442807", "17980427 26 17485627558174555624", "18336668 15 18338241466141631545", "19309040 13 14546163447536940226", "20771845 171 17823426066147839421", "20812841 46 18343024406800860809", "23559900 14 18113621227002928451", "3178227 256 18410022022336926787", "350125 39 18411420592553080741", "4093350 32 16773799234201453288", "4112364 45 15841259450070778800", "469060 322 17824556166827686740", "5104073 3 18269568281549884291", "5265222 85 17401772316736222584", "6086070 43 17487909010805657275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63839, 10, -2 }, { 168, 10, -1 }, { 407, 10, -2 }, { 164, 10, -2 }, { 1909, 10, -2 }, { 133, 10, -2 }, { 29, 10, -2 }, { -1189, 10, -2 }, { -494, 10, -2 }, { -637, 10, -2 }, { -43, 10, -2 }, { 15, 10, -2 }, { 164, 10, -2 }, { 66, 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 { 1413585, 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 { 3421, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 47, 55, 86, 101, 50, 72, 89, 106, 66, 68, 51, 97, 48, 22, 104, 108, 5, 10, 18, 39, 127, 113, 70, 26, 38, 95, 24, 65, 23, 71, 126, 76, 99, 115, 110, 109, 42, 63, 88, 74, 59, 32, 123, 69, 33, 67, 61, 116, 114, 84, 19, 64, 7, 16, 40, 75, 124, 121, 117, 54, 3, 46, 77, 118, 92, 87, 49, 90, 12, 103, 20, 91, 52, 21, 96, 36, 9, 17, 78, 73, 2, 85, 93, 11, 82, 80, 122, 79, 31, 100, 37, 120, 57, 60, 125, 62, 30, 94, 6, 98, 15, 4, 83, 102, 29, 56, 34, 43, 112, 119, 8, 13, 35, 27, 41, 105, 81, 44, 45, 107, 58, 14, 28, 53, 25 } } } } }, 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 { "39", "1 -0.57", "14 -0.3", "16 0.35", "17 0.17", "18 0.54", "19 -0.14", "2 0.31", "20 0.57", "21 0.12", "22 0.72", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "28 0.14", "29 -0.14", "3 -0.71", "30 -0.15", "31 0.16", "32 -0.15", "33 0.16", "4 -0.62", "43 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.57", "50 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.55", "7 -0.87", "8 -0.62", "9 0.26" } }, { 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 { 74, 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 { "12", "1 1 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "4 4 5 7 22 cation", "5 2 3 14 15 18 rings", "5 6 16 19 20 21 rings", "5 9 10 11 12 13 rings", "6 19 21 23 24 25 26 rings", "6 4 5 15 17 18 22 rings", "6 8 29 30 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }