PC-Compounds ::= { { id { id cid 60167893 }, 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, f, f, f, f, f, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 33, 33, 34, 35, 36, 36, 37 }, aid2 { 31, 31, 31, 38, 38, 38, 11, 12, 41, 12, 16, 15, 16, 35, 37, 14, 39, 40, 13, 15, 22, 19, 20, 26, 17, 21, 27, 23, 24, 25, 23, 42, 24, 43, 30, 31, 28, 44, 45, 46, 33, 35, 29, 47, 32, 48, 29, 49, 50, 34, 51, 34, 52, 36, 53, 54, 55, 37, 56, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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 { { -19712, 10, -4 }, { -4387, 10, -4 }, { -6262, 10, -4 }, { 7896, 10, -3 }, { 8573, 10, -3 }, { 7733, 10, -3 }, { -23107, 10, -4 }, { -28122, 10, -4 }, { -43062, 10, -4 }, { 59638, 10, -4 }, { -14526, 10, -4 }, { -30012, 10, -4 }, { -38215, 10, -4 }, { -963, 10, -4 }, { -44727, 10, -4 }, { -34852, 10, -4 }, { -33122, 10, -4 }, { 24201, 10, -4 }, { 4083, 10, -4 }, { 6573, 10, -4 }, { -22986, 10, -4 }, { -40031, 10, -4 }, { 16665, 10, -4 }, { 19155, 10, -4 }, { 37255, 10, -4 }, { -53022, 10, -4 }, { -41779, 10, -4 }, { -48378, 10, -4 }, { -5488, 10, -3 }, { -21508, 10, -4 }, { -13528, 10, -4 }, { -40301, 10, -4 }, { 40163, 10, -4 }, { -30166, 10, -4 }, { 47248, 10, -4 }, { 52798, 10, -4 }, { 62096, 10, -4 }, { 75752, 10, -4 }, { -18983, 10, -4 }, { -13238, 10, -4 }, { -21257, 10, -4 }, { -1663, 10, -4 }, { 2788, 10, -4 }, { -35263, 10, -4 }, { 20307, 10, -4 }, { 24567, 10, -4 }, { -58226, 10, -4 }, { -49733, 10, -4 }, { -49831, 10, -4 }, { -61418, 10, -4 }, { -13695, 10, -4 }, { -47041, 10, -4 }, { 3281, 10, -3 }, { -29017, 10, -4 }, { 45963, 10, -4 }, { 55058, 10, -4 } }, y { { 15705, 10, -4 }, { 29942, 10, -4 }, { 10934, 10, -4 }, { -381, 10, -3 }, { 94, 10, -4 }, { 16218, 10, -4 }, { -24689, 10, -4 }, { -232, 10, -3 }, { 2958, 10, -4 }, { -1295, 10, -3 }, { -20737, 10, -4 }, { -15349, 10, -4 }, { -19971, 10, -4 }, { -16935, 10, -4 }, { -1014, 10, -3 }, { 6156, 10, -4 }, { 20199, 10, -4 }, { -9878, 10, -4 }, { -414, 10, -3 }, { -26201, 10, -4 }, { 27508, 10, -4 }, { -33638, 10, -4 }, { -613, 10, -4 }, { -22673, 10, -4 }, { -6218, 10, -4 }, { -14383, 10, -4 }, { 26482, 10, -4 }, { -37594, 10, -4 }, { -27953, 10, -4 }, { 41101, 10, -4 }, { 2112, 10, -3 }, { 40076, 10, -4 }, { 6922, 10, -4 }, { 47386, 10, -4 }, { -15695, 10, -4 }, { 10138, 10, -4 }, { -71, 10, -4 }, { 3018, 10, -4 }, { -12722, 10, -4 }, { -29186, 10, -4 }, { -33796, 10, -4 }, { 3166, 10, -4 }, { -36212, 10, -4 }, { -41505, 10, -4 }, { 9369, 10, -4 }, { -30117, 10, -4 }, { -7035, 10, -4 }, { 20935, 10, -4 }, { -48139, 10, -4 }, { -30957, 10, -4 }, { 47013, 10, -4 }, { 4497, 10, -3 }, { 14896, 10, -4 }, { 5797, 10, -3 }, { -26122, 10, -4 }, { 20372, 10, -4 } }, z { { 22629, 10, -4 }, { 1669, 10, -3 }, { 6298, 10, -4 }, { 20701, 10, -4 }, { 47, 10, -3 }, { 12395, 10, -4 }, { -14705, 10, -4 }, { -9403, 10, -4 }, { 8753, 10, -4 }, { 858, 10, -4 }, { -25396, 10, -4 }, { -6589, 10, -4 }, { 3665, 10, -4 }, { -20138, 10, -4 }, { 11293, 10, -4 }, { -1455, 10, -4 }, { -4115, 10, -4 }, { -10379, 10, -4 }, { -22466, 10, -4 }, { -12933, 10, -4 }, { 208, 10, -3 }, { 641, 10, -3 }, { -17586, 10, -4 }, { -8055, 10, -4 }, { -532, 10, -3 }, { 21645, 10, -4 }, { -13067, 10, -4 }, { 16815, 10, -4 }, { 24439, 10, -4 }, { -676, 10, -4 }, { 1174, 10, -3 }, { -15821, 10, -4 }, { -1826, 10, -4 }, { -9626, 10, -4 }, { -3805, 10, -4 }, { 3009, 10, -4 }, { 4152, 10, -4 }, { 932, 10, -3 }, { -31416, 10, -4 }, { -32276, 10, -4 }, { -10675, 10, -4 }, { -28097, 10, -4 }, { -11048, 10, -4 }, { 652, 10, -4 }, { -19858, 10, -4 }, { -2279, 10, -4 }, { 2776, 10, -3 }, { -1799, 10, -3 }, { 18954, 10, -4 }, { 32576, 10, -4 }, { 4019, 10, -4 }, { -22792, 10, -4 }, { -245, 10, -3 }, { -11774, 10, -4 }, { -6536, 10, -4 }, { 5797, 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 "039616D500000001" }, { 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 { 1177035, 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 { 45845, 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 { "10256941 240 17899705553145563565", "10290309 65 18201724998826021830", "10369192 42 15841279241201483423", "10554248 39 14620798224374488692", "10930396 42 18334296466377611059", "11135609 187 17984695615924692417", "11607047 74 17108740957732444749", "12035758 1 18194429774452526241", "12422481 6 17988372566931419235", "12788726 201 17825703086389158143", "12988421 55 17346884442104129742", "13165054 342 18261111816975842603", "13560911 43 17969802936340241117", "13782708 43 15574979651970171794", "14068700 675 17677341643987890043", "14705955 166 18261112975847203475", "14856354 85 18268994370165008790", "14950920 106 17968373537201945326", "15131766 46 16200149846613969139", "15347590 135 18334298716445570194", "15484559 13 14248464785287943482", "16067689 68 17750777880369413818", "18393751 57 17846514646754317679", "19246450 95 18125698121195156618", "19304152 47 18410854369581379022", "19309040 13 14117259234117860511", "19315092 285 17242180260741648447", "22956985 138 17543076036199272611", "24771293 8 18059588979762812603", "25019877 29 16199322043677058143", "3117164 225 18048029675838024446", "376196 1 17693372236216647613", "3886686 26 17754743719504859251", "392239 28 18131357452632444178", "4144715 1 18264777567089175478", "4366758 6 17751350687204188133", "469060 322 18193024649356479739", "4938544 92 18114460067710633196", "50009960 94 17831593337794805307", "56638632 33 17535762020368398391", "6036956 94 18202281360252508200", "77296 10 18263366902287080114", "9981440 41 18055909893048908151", "9982175 41 18260544472643564933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71846, 10, -2 }, { 1747, 10, -2 }, { 524, 10, -2 }, { 224, 10, -2 }, { 4411, 10, -2 }, { 431, 10, -2 }, { -4, 10, -2 }, { -275, 10, -2 }, { 1106, 10, -2 }, { -1089, 10, -2 }, { -12, 10, -2 }, { -126, 10, -2 }, { -92, 10, -2 }, { 386, 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 { 1613077, 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 { 379, 10, 0 } } } } }, 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, 62, 60, 49, 56, 28, 39, 44, 35, 32, 19, 59, 23, 16, 9, 31, 18, 46, 37, 22, 57, 36, 26, 25, 48, 27, 8, 64, 2, 38, 40, 43, 4, 55, 51, 3, 34, 47, 24, 11, 63, 50, 21, 45, 29, 5, 41, 6, 17, 65, 13, 54, 33, 7, 14, 12, 53, 42, 20, 30, 15, 61, 58, 52, 10 } } } } }, 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 { "50", "1 -0.34", "10 -0.62", "11 0.51", "12 0.41", "14 -0.14", "15 0.31", "16 0.62", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 1.16", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.16", "36 -0.15", "37 0.17", "38 1.16", "4 -0.34", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.34", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { 7, 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 { "9", "1 10 acceptor", "1 7 donor", "3 7 8 12 cation", "3 8 9 16 cation", "6 10 25 33 35 36 37 rings", "6 13 15 22 26 28 29 rings", "6 14 18 19 20 23 24 rings", "6 17 21 27 30 32 34 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 38, 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 3 } } }