PC-Compounds ::= { { id { id cid 58261697 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 5, 10, 6, 10, 24, 26, 25, 26, 7, 9, 8, 9, 11, 12, 13, 14, 28, 17, 18, 29, 19, 30, 20, 31, 21, 32, 18, 19, 22, 20, 21, 23, 24, 25, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 27, 45, 46, 47 }, order { double, single, single, double, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 12025, 10, -4 }, { -12073, 10, -4 }, { -12167, 10, -4 }, { 11932, 10, -4 }, { 11686, 10, -4 }, { -11674, 10, -4 }, { 24633, 10, -4 }, { -24557, 10, -4 }, { 24, 10, -4 }, { -38, 10, -4 }, { 33572, 10, -4 }, { 28177, 10, -4 }, { -33503, 10, -4 }, { -28059, 10, -4 }, { 49595, 10, -4 }, { -49455, 10, -4 }, { -7, 10, -3 }, { 46052, 10, -4 }, { 40657, 10, -4 }, { -45952, 10, -4 }, { -40507, 10, -4 }, { 62936, 10, -4 }, { -62765, 10, -4 }, { -11767, 10, -4 }, { 11593, 10, -4 }, { -132, 10, -4 }, { -165, 10, -4 }, { 51, 10, -4 }, { 30976, 10, -4 }, { 21379, 10, -4 }, { -30936, 10, -4 }, { -2125, 10, -3 }, { 52934, 10, -4 }, { 43315, 10, -4 }, { -52827, 10, -4 }, { -43119, 10, -4 }, { 70274, 10, -4 }, { 66434, 10, -4 }, { 62501, 10, -4 }, { -62104, 10, -4 }, { -703, 10, -2 }, { -66332, 10, -4 }, { -21593, 10, -4 }, { 2144, 10, -3 }, { -166, 10, -4 }, { -9034, 10, -4 }, { 8678, 10, -4 } }, y { { -6215, 10, -4 }, { -616, 10, -3 }, { -47398, 10, -4 }, { -47453, 10, -4 }, { 727, 10, -3 }, { 7323, 10, -4 }, { 13733, 10, -4 }, { 13829, 10, -4 }, { 14644, 10, -4 }, { -12201, 10, -4 }, { 1123, 10, -3 }, { 22462, 10, -4 }, { 11374, 10, -4 }, { 22575, 10, -4 }, { 26186, 10, -4 }, { 26409, 10, -4 }, { -26593, 10, -4 }, { 17457, 10, -4 }, { 2869, 10, -3 }, { 17663, 10, -4 }, { 28865, 10, -4 }, { 32847, 10, -4 }, { 3313, 10, -3 }, { -33915, 10, -4 }, { -33967, 10, -4 }, { -53438, 10, -4 }, { -68346, 10, -4 }, { 25484, 10, -4 }, { 4477, 10, -4 }, { 24504, 10, -4 }, { 4618, 10, -4 }, { 24589, 10, -4 }, { 15419, 10, -4 }, { 35448, 10, -4 }, { 15689, 10, -4 }, { 35663, 10, -4 }, { 26666, 10, -4 }, { 34479, 10, -4 }, { 42666, 10, -4 }, { 42664, 10, -4 }, { 26877, 10, -4 }, { 35042, 10, -4 }, { -29299, 10, -4 }, { -29396, 10, -4 }, { -71826, 10, -4 }, { -72319, 10, -4 }, { -72359, 10, -4 } }, z { { 122, 10, -4 }, { 126, 10, -4 }, { 967, 10, -4 }, { 962, 10, -4 }, { -149, 10, -4 }, { -147, 10, -4 }, { -282, 10, -4 }, { -279, 10, -4 }, { -296, 10, -4 }, { 248, 10, -4 }, { -10693, 10, -4 }, { 10005, 10, -4 }, { -10695, 10, -4 }, { 10008, 10, -4 }, { -534, 10, -4 }, { -537, 10, -4 }, { 541, 10, -4 }, { -10821, 10, -4 }, { 9879, 10, -4 }, { -10824, 10, -4 }, { 988, 10, -3 }, { -671, 10, -4 }, { -673, 10, -4 }, { 692, 10, -4 }, { 688, 10, -4 }, { 1089, 10, -4 }, { 1394, 10, -4 }, { -609, 10, -4 }, { -18813, 10, -4 }, { 18244, 10, -4 }, { -18822, 10, -4 }, { 18246, 10, -4 }, { -18981, 10, -4 }, { 17965, 10, -4 }, { -19006, 10, -4 }, { 17947, 10, -4 }, { 4597, 10, -4 }, { -10921, 10, -4 }, { 4163, 10, -4 }, { -6007, 10, -4 }, { -5582, 10, -4 }, { 9505, 10, -4 }, { 599, 10, -4 }, { 591, 10, -4 }, { 11765, 10, -4 }, { -3641, 10, -4 }, { -3654, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037900C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858367, 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 { 40598, 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 { "10319688 45 17690002657783670018", "10411042 1 17257653851135576442", "10721379 63 17982177720820625429", "10937287 8 18410575088995099460", "10940486 97 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18128562498639442968", "59755656 520 18410567414226678252", "6058803 2 17913762818229228325", "6376802 90 18268721683218457740", "6677587 24 16309288457291994391", "6679774 75 18114738219074546234", "6695519 79 18269298840675502353", "6697151 62 17252565900228491253", "6700243 42 17404627675249964804", "6703917 75 18267043776101771269", "77188 2 17401767419528304671", "9658208 31 18340777043314267700", "9777508 108 18196652015214966984", "9981440 41 18409445899544404313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53572, 10, -2 }, { 1073, 10, -2 }, { 903, 10, -2 }, { 94, 10, -2 }, { 14, 10, -2 }, { 2282, 10, -2 }, { 4, 10, -2 }, { -2274, 10, -2 }, { 113, 10, -2 }, { -12, 10, -2 }, { -118, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1188746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 3, 6, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.62", "10 0.62", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.16", "25 0.16", "26 0.48", "27 0.14", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "43 0.15", "44 0.15", "5 0.31", "6 0.31", "9 -0.15" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 3 acceptor", "3 1 2 10 cation", "3 3 4 26 cation", "6 1 2 5 6 9 10 rings", "6 3 4 17 24 25 26 rings", "6 7 11 12 15 18 19 rings", "6 8 13 14 16 20 21 rings" } } }, count { heavy-atom 27, 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 } } }