PC-Compounds ::= { { id { id cid 46944129 }, 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 }, element { cl, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 15, 26, 20, 28, 21, 29, 22, 30, 16, 14, 16, 32, 9, 12, 35, 11, 11, 15, 19, 13, 13, 16, 31, 17, 18, 23, 21, 33, 20, 34, 24, 36, 22, 22, 25, 37, 25, 38, 27, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, 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, 48, 49, 50, 51, 52 }, conformers { { x { { -75438, 10, -4 }, { -38001, 10, -4 }, { 5692, 10, -3 }, { 48083, 10, -4 }, { 66178, 10, -4 }, { 1055, 10, -3 }, { 11445, 10, -4 }, { -17783, 10, -4 }, { -30887, 10, -4 }, { -43375, 10, -4 }, { -30957, 10, -4 }, { -964, 10, -3 }, { -17999, 10, -4 }, { 25365, 10, -4 }, { -46539, 10, -4 }, { 4616, 10, -4 }, { 2999, 10, -3 }, { 34447, 10, -4 }, { -52308, 10, -4 }, { 48154, 10, -4 }, { 43698, 10, -4 }, { 5278, 10, -3 }, { -58638, 10, -4 }, { -64406, 10, -4 }, { -6757, 10, -3 }, { -33252, 10, -4 }, { -19499, 10, -4 }, { 51363, 10, -4 }, { 49925, 10, -4 }, { 72778, 10, -4 }, { -15288, 10, -4 }, { 5756, 10, -4 }, { 22962, 10, -4 }, { 309, 10, -2 }, { -15098, 10, -4 }, { -49883, 10, -4 }, { -61294, 10, -4 }, { -76969, 10, -4 }, { -40163, 10, -4 }, { -32634, 10, -4 }, { -19829, 10, -4 }, { -1243, 10, -3 }, { -15662, 10, -4 }, { 59765, 10, -4 }, { 458, 10, -2 }, { 45453, 10, -4 }, { 53512, 10, -4 }, { 57386, 10, -4 }, { 40442, 10, -4 }, { 71914, 10, -4 }, { 68625, 10, -4 }, { 83368, 10, -4 } }, y { { 7326, 10, -4 }, { -13987, 10, -4 }, { 18116, 10, -4 }, { -26422, 10, -4 }, { -6672, 10, -4 }, { 25618, 10, -4 }, { 34, 10, -2 }, { 25118, 10, -4 }, { 22287, 10, -4 }, { 2691, 10, -4 }, { 9589, 10, -4 }, { 14712, 10, -4 }, { 4355, 10, -4 }, { 838, 10, -4 }, { -8863, 10, -4 }, { 15174, 10, -4 }, { -11656, 10, -4 }, { 10812, 10, -4 }, { 77, 10, -2 }, { 829, 10, -3 }, { -14176, 10, -4 }, { -4203, 10, -4 }, { -15407, 10, -4 }, { 1155, 10, -4 }, { -10399, 10, -4 }, { -27251, 10, -4 }, { -28644, 10, -4 }, { 30592, 10, -4 }, { -36314, 10, -4 }, { -3777, 10, -4 }, { -5557, 10, -4 }, { -4558, 10, -4 }, { -19474, 10, -4 }, { 20435, 10, -4 }, { 34397, 10, -4 }, { 16691, 10, -4 }, { -24364, 10, -4 }, { -15591, 10, -4 }, { -34326, 10, -4 }, { -29503, 10, -4 }, { -26337, 10, -4 }, { -21632, 10, -4 }, { -38803, 10, -4 }, { 37194, 10, -4 }, { 35426, 10, -4 }, { 29583, 10, -4 }, { -4547, 10, -3 }, { -33023, 10, -4 }, { -3847, 10, -3 }, { 6861, 10, -4 }, { -9829, 10, -4 }, { -6251, 10, -4 } }, z { { 24577, 10, -4 }, { -15362, 10, -4 }, { -5057, 10, -4 }, { 1018, 10, -3 }, { 3135, 10, -4 }, { -6662, 10, -4 }, { 831, 10, -4 }, { -6234, 10, -4 }, { -5295, 10, -4 }, { 1103, 10, -4 }, { -1149, 10, -4 }, { -2847, 10, -4 }, { 548, 10, -4 }, { 1417, 10, -4 }, { -6044, 10, -4 }, { -3012, 10, -4 }, { 5549, 10, -4 }, { -2137, 10, -4 }, { 10574, 10, -4 }, { -156, 10, -3 }, { 6129, 10, -4 }, { 2574, 10, -4 }, { -3721, 10, -4 }, { 12898, 10, -4 }, { 575, 10, -3 }, { -13177, 10, -4 }, { -19348, 10, -4 }, { -9166, 10, -4 }, { 7, 10, -3 }, { 15437, 10, -4 }, { 3888, 10, -4 }, { 3601, 10, -4 }, { 8338, 10, -4 }, { -5319, 10, -4 }, { -9268, 10, -4 }, { 16211, 10, -4 }, { -927, 10, -3 }, { 744, 10, -3 }, { -17885, 10, -4 }, { -2457, 10, -4 }, { -30048, 10, -4 }, { -14815, 10, -4 }, { -18057, 10, -4 }, { -11567, 10, -4 }, { -106, 10, -3 }, { -18335, 10, -4 }, { 485, 10, -3 }, { -7232, 10, -4 }, { -4955, 10, -4 }, { 17865, 10, -4 }, { 23556, 10, -4 }, { 14305, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4F8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1153762, 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 { 55834, 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 { "10299344 5 18342181085202543849", "10595046 47 18408886235183220772", "10939801 23 18198908200058210708", "11135926 11 18336819909650379852", "11524674 6 16917350355236648951", "12107183 9 18272378560055393489", "12236239 1 18341055194007227857", "12422481 6 18272655598046089487", "13533116 47 18408045113077424600", "13551218 46 18410575063758337959", "13782708 43 17095515142202784354", "14394314 77 18343584040849865817", "14840074 17 18410293631757498831", "15001296 14 18334571365185196634", "15183329 4 18411131450458581063", "15250474 111 18341884238596273678", "15276724 80 18335420175413756941", "15461852 350 13334737951111840312", "15537594 2 18409168848251905335", "15685185 35 17391930532226564932", "15799311 1 18342748433044441502", "16110190 28 18413390943038436015", "17492 89 18191865626909737330", "17780758 139 18060418011208408937", "20554085 129 16558475184964750139", "21267235 1 18334581205455801464", "21403212 168 18272657806302325193", "220451 1 18342461464635760685", "22149856 69 18340212899433791760", "229767 44 18272649056737311207", "23516275 137 18056508121379090594", "23522609 53 18197524958950250417", "24771750 20 16447876645086594781", "3044373 193 14924514164403006308", "312425 54 17917987282834854483", "314194 84 18408885165435339528", "3680242 22 18412270523388628327", "4073 2 18193840581167842216", "46194498 28 16443347619262640580", "5104073 3 18269270171373473976", "513202 73 18187362074453180261", "6176135 31 18202003222528086158", "7226269 152 16917077655289417945", "9953998 17 17989198261535391362", "999808 66 17967259693727264915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57497, 10, -2 }, { 2115, 10, -2 }, { 336, 10, -2 }, { 143, 10, -2 }, { 7, 10, -2 }, { 137, 10, -2 }, { -33, 10, -2 }, { 35, 10, -1 }, { -962, 10, -2 }, { 292, 10, -2 }, { 138, 10, -2 }, { -174, 10, -2 }, { 34, 10, -2 }, { -334, 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 { 1225931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 11, 17, 25, 12, 8, 13, 5, 22, 14, 24, 21, 15, 2, 9, 4, 18, 26, 20, 6, 23, 19, 3, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.05", "11 0.23", "12 -0.24", "13 -0.15", "14 0.12", "15 0.08", "16 0.71", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 -0.15", "24 0.18", "25 -0.15", "26 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.36", "6 -0.57", "7 -0.55", "8 0.3", "9 -0.71" } }, { 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 { 9, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 8 9 11 12 13 rings", "6 10 15 19 23 24 25 rings", "6 14 17 18 20 21 22 rings" } } }, count { heavy-atom 30, 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 7 } } }