PC-Compounds ::= { { id { id cid 5371102 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 10, 11, 32, 10, 5, 6, 17, 18, 19, 20, 8, 21, 8, 13, 22, 23, 24, 10, 11, 12, 14, 15, 25, 26, 27, 28, 16, 29, 16, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 4, lbottom 21, right 8, rtop 7, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { -5323, 10, -4 }, { 34411, 10, -4 }, { 11757, 10, -4 }, { -28878, 10, -4 }, { -14886, 10, -4 }, { -32489, 10, -4 }, { -35682, 10, -4 }, { -35518, 10, -4 }, { 16626, 10, -4 }, { 7686, 10, -4 }, { 29514, 10, -4 }, { 11632, 10, -4 }, { -49401, 10, -4 }, { 37752, 10, -4 }, { 1987, 10, -3 }, { 3293, 10, -3 }, { -36122, 10, -4 }, { -29565, 10, -4 }, { -12771, 10, -4 }, { -1421, 10, -3 }, { -32761, 10, -4 }, { -27932, 10, -4 }, { -3319, 10, -3 }, { -38205, 10, -4 }, { 1559, 10, -4 }, { -49435, 10, -4 }, { -52165, 10, -4 }, { -57132, 10, -4 }, { 47948, 10, -4 }, { 16129, 10, -4 }, { 39346, 10, -4 }, { 43606, 10, -4 } }, y { { -9118, 10, -4 }, { -14072, 10, -4 }, { -24287, 10, -4 }, { -13854, 10, -4 }, { -19639, 10, -4 }, { -4553, 10, -4 }, { 15234, 10, -4 }, { 8401, 10, -4 }, { -1001, 10, -4 }, { -12853, 10, -4 }, { -221, 10, -3 }, { 11007, 10, -4 }, { 14356, 10, -4 }, { 9045, 10, -4 }, { 22262, 10, -4 }, { 21282, 10, -4 }, { -22088, 10, -4 }, { -9164, 10, -4 }, { -26544, 10, -4 }, { -25154, 10, -4 }, { -87, 10, -2 }, { 11487, 10, -4 }, { 25798, 10, -4 }, { 14342, 10, -4 }, { 12037, 10, -4 }, { 19852, 10, -4 }, { 3975, 10, -4 }, { 18693, 10, -4 }, { 8429, 10, -4 }, { 31784, 10, -4 }, { 30044, 10, -4 }, { -12804, 10, -4 } }, z { { 58, 10, -4 }, { 8213, 10, -4 }, { -2779, 10, -4 }, { 1738, 10, -4 }, { -8, 10, -4 }, { -95, 10, -2 }, { 5564, 10, -4 }, { -7789, 10, -4 }, { -1172, 10, -4 }, { -1423, 10, -4 }, { 3622, 10, -4 }, { -5825, 10, -4 }, { 12068, 10, -4 }, { 3775, 10, -4 }, { -5671, 10, -4 }, { -872, 10, -4 }, { 1773, 10, -4 }, { 11581, 10, -4 }, { 8243, 10, -4 }, { -9468, 10, -4 }, { -19544, 10, -4 }, { 1232, 10, -3 }, { 3957, 10, -4 }, { -16483, 10, -4 }, { -9752, 10, -4 }, { 21536, 10, -4 }, { 14195, 10, -4 }, { 5634, 10, -4 }, { 7485, 10, -4 }, { -9319, 10, -4 }, { -761, 10, -4 }, { 11118, 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 "0051F4DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310439, 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 { 20297, 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 { "10465860 228 18412266116504015750", "10608611 8 18334851761924051919", "10681291 71 18339095842711461309", "11615756 256 18337676416017670221", "12162725 195 18411132567487317879", "12633257 1 18334287630896692123", "14123260 362 17775295941269192057", "14251764 38 17630029692830828905", "14790565 3 18116718611457260796", "15239191 94 8070032172642931417", "15442244 35 18408597050697509074", "1601671 61 18335140895492063668", "1741750 31 18272091612831216459", "17810953 82 18053958255694207833", "18186145 218 18410293605401989716", "18219364 16 18042117679361546717", "21524375 3 18336259162609252279", "21665062 11 18260550008935536556", "22094290 62 18408599258041673958", "22182937 141 18338525230768232827", "22749437 52 18410849988656695133", "235170 7 14549015485840571561", "23557571 272 17131833200826525311", "474 4 18411135793266083467", "5104073 3 18335697269096161923", "633830 44 18272091608172058028", "6786 2 13268091143519007294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 872, 10, -2 }, { 26, 10, -1 }, { 92, 10, -2 }, { 538, 10, -2 }, { 18, 10, -2 }, { 3, 10, -2 }, { -433, 10, -2 }, { 189, 10, -2 }, { -37, 10, -2 }, { 4, 10, -2 }, { 6, 10, -1 }, { -2, 10, -1 }, { -1, 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 { 634694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1803, 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 { 1, 188, 110, 179, 94, 88, 141, 68, 174, 173, 47, 115, 75, 54, 170, 113, 89, 167, 138, 32, 39, 73, 97, 103, 92, 42, 93, 45, 148, 135, 154, 107, 58, 95, 6, 189, 67, 98, 41, 61, 162, 153, 123, 161, 38, 50, 169, 175, 186, 69, 172, 5, 139, 155, 51, 176, 151, 143, 127, 84, 126, 100, 116, 171, 59, 83, 106, 49, 185, 78, 102, 160, 4, 34, 46, 134, 180, 62, 147, 125, 132, 76, 65, 149, 184, 108, 146, 156, 145, 11, 152, 96, 28, 111, 159, 27, 183, 40, 3, 23, 104, 25, 118, 85, 66, 17, 53, 30, 140, 120, 178, 37, 165, 86, 129, 77, 87, 63, 157, 158, 121, 109, 18, 71, 122, 10, 7, 22, 24, 31, 15, 44, 166, 131, 142, 57, 136, 130, 12, 187, 168, 163, 182, 8, 124, 52, 105, 72, 43, 90, 128, 80, 117, 82, 101, 74, 60, 144, 56, 164, 181, 133, 26, 150, 36, 2, 13, 16, 20, 112, 70, 119, 79, 14, 177, 9, 48, 19, 33, 29, 21, 64, 99, 35, 137, 81, 114, 55, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.63", "11 0.08", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.53", "21 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.45", "4 0.14", "5 0.28", "6 -0.29", "7 0.14", "8 -0.29", "9 0.09" } }, { 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 { 6, 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 { "4", "1 13 hydrophobe", "1 2 donor", "1 3 acceptor", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }