PC-Compounds ::= { { id { id cid 17374028 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 3, 4, 7, 28, 18, 9, 11, 18, 25, 43, 54, 55, 9, 10, 15, 14, 13, 18, 12, 13, 16, 20, 33, 21, 24, 22, 34, 17, 35, 19, 26, 23, 27, 23, 36, 22, 37, 38, 39, 40, 41, 42, 29, 30, 44, 45, 46, 47, 48, 49, 31, 32, 31, 50, 32, 51, 52, 53 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -74533, 10, -4 }, { -13227, 10, -4 }, { -79118, 10, -4 }, { -81222, 10, -4 }, { 32568, 10, -4 }, { -16425, 10, -4 }, { -74352, 10, -4 }, { 11629, 10, -4 }, { 25437, 10, -4 }, { 5361, 10, -4 }, { 26141, 10, -4 }, { 3447, 10, -3 }, { 12683, 10, -4 }, { 31656, 10, -4 }, { 4494, 10, -4 }, { 45404, 10, -4 }, { 53445, 10, -4 }, { -8864, 10, -4 }, { 50551, 10, -4 }, { 31576, 10, -4 }, { 24565, 10, -4 }, { 10966, 10, -4 }, { 39615, 10, -4 }, { 46288, 10, -4 }, { -30254, 10, -4 }, { 651, 10, -2 }, { 59021, 10, -4 }, { -57489, 10, -4 }, { -3806, 10, -3 }, { -36066, 10, -4 }, { -51676, 10, -4 }, { -49684, 10, -4 }, { 801, 10, -3 }, { -6168, 10, -4 }, { 47655, 10, -4 }, { 23133, 10, -4 }, { 29526, 10, -4 }, { 5415, 10, -4 }, { 37227, 10, -4 }, { 4845, 10, -3 }, { 52116, 10, -4 }, { 4976, 10, -3 }, { -11521, 10, -4 }, { 64026, 10, -4 }, { 65976, 10, -4 }, { 74452, 10, -4 }, { 58918, 10, -4 }, { 69332, 10, -4 }, { 55395, 10, -4 }, { -3429, 10, -3 }, { -30092, 10, -4 }, { -57562, 10, -4 }, { -53987, 10, -4 }, { -76529, 10, -4 }, { -77949, 10, -4 } }, y { { -11002, 10, -4 }, { 14965, 10, -4 }, { -14034, 10, -4 }, { -65, 10, -3 }, { 11326, 10, -4 }, { 1678, 10, -4 }, { -2544, 10, -3 }, { 22777, 10, -4 }, { 22738, 10, -4 }, { 10479, 10, -4 }, { -332, 10, -4 }, { -12102, 10, -4 }, { -1296, 10, -4 }, { 34958, 10, -4 }, { 34877, 10, -4 }, { -13422, 10, -4 }, { -24801, 10, -4 }, { 9372, 10, -4 }, { -34859, 10, -4 }, { -22161, 10, -4 }, { 46989, 10, -4 }, { 46952, 10, -4 }, { -33539, 10, -4 }, { 35522, 10, -4 }, { -134, 10, -3 }, { -25998, 10, -4 }, { -47127, 10, -4 }, { -7282, 10, -4 }, { 3604, 10, -4 }, { -9256, 10, -4 }, { 633, 10, -4 }, { -12229, 10, -4 }, { -10902, 10, -4 }, { 35244, 10, -4 }, { -5601, 10, -4 }, { -21304, 10, -4 }, { 56469, 10, -4 }, { 56279, 10, -4 }, { -41274, 10, -4 }, { 29876, 10, -4 }, { 31356, 10, -4 }, { 45787, 10, -4 }, { -2317, 10, -4 }, { -34792, 10, -4 }, { -1728, 10, -3 }, { -26732, 10, -4 }, { -52586, 10, -4 }, { -44516, 10, -4 }, { -54005, 10, -4 }, { 9774, 10, -4 }, { -13185, 10, -4 }, { 453, 10, -3 }, { -18466, 10, -4 }, { -34206, 10, -4 }, { -25043, 10, -4 } }, z { { 389, 10, -4 }, { -1636, 10, -3 }, { 13874, 10, -4 }, { -7367, 10, -4 }, { 2655, 10, -4 }, { 2713, 10, -4 }, { -8748, 10, -4 }, { -687, 10, -4 }, { 22, 10, -2 }, { -3112, 10, -4 }, { 252, 10, -4 }, { 929, 10, -4 }, { -2648, 10, -4 }, { 4614, 10, -4 }, { -1076, 10, -4 }, { -763, 10, -3 }, { -697, 10, -3 }, { -6202, 10, -4 }, { 2253, 10, -4 }, { 1015, 10, -3 }, { 4226, 10, -4 }, { 1379, 10, -4 }, { 10811, 10, -4 }, { 7739, 10, -4 }, { 2161, 10, -4 }, { -16233, 10, -4 }, { 3147, 10, -4 }, { 1072, 10, -4 }, { -8289, 10, -4 }, { 12067, 10, -4 }, { -8834, 10, -4 }, { 11522, 10, -4 }, { -4619, 10, -4 }, { -3127, 10, -4 }, { -14855, 10, -4 }, { 16951, 10, -4 }, { 6138, 10, -4 }, { 1102, 10, -4 }, { 18062, 10, -4 }, { 16871, 10, -4 }, { -544, 10, -4 }, { 9339, 10, -4 }, { 1069, 10, -3 }, { -22666, 10, -4 }, { -22808, 10, -4 }, { -10588, 10, -4 }, { -6343, 10, -4 }, { 5739, 10, -4 }, { 10866, 10, -4 }, { -1632, 10, -3 }, { 20255, 10, -4 }, { -17093, 10, -4 }, { 19307, 10, -4 }, { -3854, 10, -4 }, { -18362, 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 "01091B4C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924412, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50797, 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 { "10050765 1 18411698755894390953", "10411042 1 18339360735125150218", "10951579 204 16878764030226848079", "11297750 10 18261105232037376469", "114674 6 18187362168625969562", "117089 54 17980486659401377262", "12107183 9 18198916812148550313", "12166972 35 18272933817242222915", "12342043 65 18186521003876584781", "12516196 113 18410292467494560602", "12788726 201 17686895017280427040", "13009979 54 17917717842388448208", "13248334 5 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18131077000143034297", "21344244 78 18201425991681766568", "22033318 11 17986137174615933937", "22311459 1 18267583692362004680", "22899556 105 18267320746738872958", "23522609 53 18049759297474676356", "23559900 14 17822297928815788047", "23569943 247 18262518088280654259", "23845131 108 17618780701220649216", "244849 19 18115846590813268989", "24893989 43 17844248647024586758", "249999 5 18341047536128116000", "255183 451 18343026566789582988", "3178227 256 18265611168855157304", "32027 91 18335423482728712747", "3421961 26 18410854365349643704", "4073 2 18118404188419861579", "4144715 1 18260551156382894841", "437815 12 18335986376651762951", "5309563 4 18339079259769066698", "6679774 75 18044921614944691824", "6695519 79 17404604645276101305", "6697151 62 18196346200975146581", "6700243 42 17484826826731989518", "70251023 43 18337393743140690672", "77188 2 18410573942745889700", "7970288 3 18267018354401492110", "86090 222 17676487276139786459", "9962374 69 18272642476609946063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 1946, 10, -2 }, { 627, 10, -2 }, { 114, 10, -2 }, { 3808, 10, -2 }, { 441, 10, -2 }, { 8, 10, -2 }, { -2335, 10, -2 }, { 113, 10, -2 }, { -1372, 10, -2 }, { -113, 10, -2 }, { 19, 10, -2 }, { -48, 10, -2 }, { 138, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1379719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 31, 7, 20, 5, 33, 26, 21, 25, 14, 16, 10, 19, 28, 32, 29, 30, 23, 13, 11, 17, 27, 8, 15, 18, 3, 9, 4, 24, 1, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.09", "11 0.31", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.54", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.12", "26 0.14", "27 0.14", "28 -0.01", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.37", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.42", "55 0.42", "6 -0.55", "7 -0.98", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 12 16 17 19 20 23 rings", "6 25 28 29 30 31 32 rings", "6 5 8 9 10 11 13 rings", "6 8 9 14 15 21 22 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 2 } } }