PC-Compounds ::= { { id { id cid 54680837 }, 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 }, element { o, o, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 46, 14, 14, 16, 41, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 14, 17, 36, 37, 15, 16, 18, 19, 38, 39, 40, 20, 42, 21, 43, 21, 44, 45 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 14807, 10, -4 }, { 1976, 10, -3 }, { 30424, 10, -4 }, { -27909, 10, -4 }, { -14216, 10, -4 }, { -35984, 10, -4 }, { -5999, 10, -4 }, { -50139, 10, -4 }, { 7906, 10, -4 }, { -58999, 10, -4 }, { 16571, 10, -4 }, { -73188, 10, -4 }, { 19398, 10, -4 }, { 22267, 10, -4 }, { 27904, 10, -4 }, { 33342, 10, -4 }, { -8158, 10, -3 }, { 30743, 10, -4 }, { 41566, 10, -4 }, { 38943, 10, -4 }, { 44383, 10, -4 }, { -33446, 10, -4 }, { -26643, 10, -4 }, { -15503, 10, -4 }, { -8941, 10, -4 }, { -367, 10, -2 }, { -30659, 10, -4 }, { -5191, 10, -4 }, { -11386, 10, -4 }, { -49423, 10, -4 }, { -55174, 10, -4 }, { 12825, 10, -4 }, { 6797, 10, -4 }, { -54259, 10, -4 }, { -59487, 10, -4 }, { -78003, 10, -4 }, { -72816, 10, -4 }, { -82397, 10, -4 }, { -91685, 10, -4 }, { -77181, 10, -4 }, { 34475, 10, -4 }, { 26685, 10, -4 }, { 45758, 10, -4 }, { 41071, 10, -4 }, { 50745, 10, -4 }, { 866, 10, -3 } }, y { { 345, 10, -4 }, { -27015, 10, -4 }, { -6828, 10, -4 }, { -13475, 10, -4 }, { -1289, 10, -3 }, { -763, 10, -4 }, { -25475, 10, -4 }, { -1167, 10, -4 }, { -25188, 10, -4 }, { 10934, 10, -4 }, { -14166, 10, -4 }, { 968, 10, -3 }, { -2761, 10, -4 }, { -16644, 10, -4 }, { 7676, 10, -4 }, { 5193, 10, -4 }, { 21898, 10, -4 }, { 20016, 10, -4 }, { 14555, 10, -4 }, { 29408, 10, -4 }, { 26666, 10, -4 }, { -222, 10, -2 }, { -14755, 10, -4 }, { -11804, 10, -4 }, { -3974, 10, -4 }, { 813, 10, -4 }, { 7903, 10, -4 }, { -26841, 10, -4 }, { -3424, 10, -3 }, { -2316, 10, -4 }, { -10182, 10, -4 }, { -34836, 10, -4 }, { -24815, 10, -4 }, { 19948, 10, -4 }, { 1227, 10, -3 }, { 729, 10, -4 }, { 8473, 10, -4 }, { 23189, 10, -4 }, { 20808, 10, -4 }, { 30987, 10, -4 }, { -8288, 10, -4 }, { 22507, 10, -4 }, { 1252, 10, -3 }, { 3888, 10, -3 }, { 33976, 10, -4 }, { -6511, 10, -4 } }, z { { -23753, 10, -4 }, { 15208, 10, -4 }, { 14249, 10, -4 }, { 577, 10, -4 }, { -6244, 10, -4 }, { -2121, 10, -4 }, { -3278, 10, -4 }, { 3718, 10, -4 }, { -9672, 10, -4 }, { 607, 10, -4 }, { -457, 10, -3 }, { 6159, 10, -4 }, { -11131, 10, -4 }, { 908, 10, -3 }, { -5059, 10, -4 }, { 7624, 10, -4 }, { 274, 10, -3 }, { -11108, 10, -4 }, { 13992, 10, -4 }, { -4763, 10, -4 }, { 7748, 10, -4 }, { -3095, 10, -4 }, { 11394, 10, -4 }, { -1708, 10, -3 }, { -2676, 10, -4 }, { -12955, 10, -4 }, { 1986, 10, -4 }, { 757, 10, -3 }, { -7095, 10, -4 }, { 14608, 10, -4 }, { -5, 10, -4 }, { -7849, 10, -4 }, { -20563, 10, -4 }, { 4684, 10, -4 }, { -10271, 10, -4 }, { 2058, 10, -4 }, { 17046, 10, -4 }, { -81, 10, -2 }, { 6802, 10, -4 }, { 6967, 10, -4 }, { 23453, 10, -4 }, { -20885, 10, -4 }, { 23812, 10, -4 }, { -9639, 10, -4 }, { 12645, 10, -4 }, { -26783, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425D0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 320463, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 17703515501033141835", "12633257 1 15792289435410321098", "12661589 4 11098153153746894273", "13533116 47 17604432869605999211", "13878862 14 18264471924457812037", "13955234 65 18265057921280336867", "13965767 371 18187638137259661654", "14251740 57 8214144040772319237", "14251764 38 18265615373606748505", "14251764 75 18264210377681494093", "14774955 27 18413386540907772327", "15342168 16 18342737421180843959", "155225 6 18337678628285348717", "17810953 82 18410573985341608561", "20626108 58 9439144043075924462", "20715895 44 18413671309871464321", "23559900 14 18267315235747679671", "270888 7 18271524303185458857", "2748010 2 17030724298344517398", "2748736 6 18342171160161298833", "2838139 119 17843958384944771792", "3472631 163 18131349735135129453", "34797466 226 14045443546118628235", "44062 13 9510920145347890371", "465052 167 11169917173874110921", "5104073 3 18186522112216050563", "58260988 393 17913764187986238503", "59682541 52 16056613027218262957", "7808743 9 18198621236081536578", "960060 61 11312048855869221723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 1581, 10, -2 }, { 34, 10, -1 }, { 141, 10, -2 }, { 4432, 10, -2 }, { 1, 10, -1 }, { 18, 10, -2 }, { 1693, 10, -2 }, { -397, 10, -2 }, { -238, 10, -2 }, { -14, 10, -2 }, { -172, 10, -2 }, { -15, 10, -2 }, { -66, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 850901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2391, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 57, 124, 62, 100, 107, 64, 23, 85, 86, 90, 153, 78, 32, 134, 160, 26, 20, 115, 80, 114, 147, 2, 67, 81, 71, 104, 141, 155, 53, 83, 50, 89, 9, 139, 61, 143, 110, 112, 8, 72, 158, 27, 162, 106, 63, 75, 82, 146, 66, 84, 93, 6, 38, 121, 148, 34, 92, 68, 7, 95, 103, 91, 159, 39, 46, 70, 119, 149, 116, 161, 19, 45, 56, 138, 87, 111, 98, 42, 97, 47, 14, 21, 11, 13, 137, 120, 25, 122, 29, 88, 129, 140, 37, 94, 99, 102, 15, 3, 113, 108, 30, 59, 52, 10, 16, 69, 150, 55, 22, 157, 154, 79, 105, 31, 43, 156, 142, 17, 49, 118, 40, 125, 163, 28, 96, 151, 36, 5, 33, 60, 101, 130, 152, 12, 65, 144, 24, 128, 77, 117, 132, 136, 41, 4, 35, 54, 145, 44, 18, 133, 109, 48, 51, 131, 126, 74, 123, 127, 58, 135, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "11 -0.12", "13 0.05", "14 0.62", "15 0.03", "16 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.55", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "6", "1 1 donor", "1 17 hydrophobe", "1 2 acceptor", "1 3 donor", "6 15 16 18 19 20 21 rings", "6 3 11 13 14 15 16 rings" } } }, count { heavy-atom 21, 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 15 } } }