PC-Compounds ::= { { id { id cid 23524208 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 15, 12, 33, 4, 5, 35, 9, 17, 27, 8, 10, 12, 11, 14, 10, 13, 23, 13, 24, 16, 25, 15, 26, 16, 28, 18, 19, 20, 29, 21, 30, 22, 31, 22, 32, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -51246, 10, -4 }, { -5447, 10, -4 }, { -54539, 10, -4 }, { -53115, 10, -4 }, { -64912, 10, -4 }, { 29336, 10, -4 }, { -5378, 10, -4 }, { -12809, 10, -4 }, { 15246, 10, -4 }, { 8644, 10, -4 }, { -5999, 10, -4 }, { -1219, 10, -3 }, { 7939, 10, -4 }, { -26832, 10, -4 }, { -33435, 10, -4 }, { -26127, 10, -4 }, { 38953, 10, -4 }, { 51615, 10, -4 }, { 35817, 10, -4 }, { 61137, 10, -4 }, { 45341, 10, -4 }, { 58001, 10, -4 }, { 14406, 10, -4 }, { -11507, 10, -4 }, { 12972, 10, -4 }, { -32569, 10, -4 }, { 33328, 10, -4 }, { -31262, 10, -4 }, { 54177, 10, -4 }, { 26117, 10, -4 }, { 70995, 10, -4 }, { 4292, 10, -3 }, { -11829, 10, -4 }, { 6542, 10, -3 }, { -61739, 10, -4 } }, y { { 1278, 10, -4 }, { -19935, 10, -4 }, { 253, 10, -3 }, { -10342, 10, -4 }, { -18511, 10, -4 }, { 13356, 10, -4 }, { 1863, 10, -4 }, { 12838, 10, -4 }, { 13185, 10, -4 }, { 2192, 10, -4 }, { 23821, 10, -4 }, { -912, 10, -3 }, { 23978, 10, -4 }, { 1251, 10, -3 }, { 1516, 10, -4 }, { -928, 10, -3 }, { 3141, 10, -4 }, { 4768, 10, -4 }, { -8607, 10, -4 }, { -5353, 10, -4 }, { -18727, 10, -4 }, { -171, 10, -2 }, { -6113, 10, -4 }, { 32367, 10, -4 }, { 32592, 10, -4 }, { 20957, 10, -4 }, { 22685, 10, -4 }, { -17865, 10, -4 }, { 13872, 10, -4 }, { -10061, 10, -4 }, { -4087, 10, -4 }, { -27855, 10, -4 }, { -26462, 10, -4 }, { -24975, 10, -4 }, { -22623, 10, -4 } }, z { { -7823, 10, -4 }, { -16255, 10, -4 }, { 8444, 10, -4 }, { 14993, 10, -4 }, { 12837, 10, -4 }, { 969, 10, -4 }, { -5839, 10, -4 }, { -88, 10, -3 }, { 345, 10, -4 }, { -5154, 10, -4 }, { 4618, 10, -4 }, { -11337, 10, -4 }, { 5223, 10, -4 }, { -1566, 10, -4 }, { -7057, 10, -4 }, { -11932, 10, -4 }, { 2193, 10, -4 }, { -3432, 10, -4 }, { 9029, 10, -4 }, { -2224, 10, -4 }, { 10237, 10, -4 }, { 461, 10, -3 }, { -9178, 10, -4 }, { 8494, 10, -4 }, { 954, 10, -3 }, { 2226, 10, -4 }, { 413, 10, -4 }, { -16212, 10, -4 }, { -879, 10, -3 }, { 13705, 10, -4 }, { -6605, 10, -4 }, { 15602, 10, -4 }, { -19608, 10, -4 }, { 5562, 10, -4 }, { 4621, 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 "0166F37000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656181, 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 { 30473, 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 { "10616163 171 18271800186816376854", "11796584 16 17749100068004984907", "12236239 1 18334012753390934788", "12422481 6 17845380955359087519", "12553582 1 18270100367382415092", "12633257 1 17203603804901717400", "12788726 201 18201723916678547936", "13140716 1 17987229104776637621", "13540713 5 17486485186245067045", "13551218 46 18201434719192325086", "13862211 1 18201429281689537605", "14251764 18 17846493781069048069", "14251764 30 18040434412536813139", "14713325 29 18043804291249171717", "15042514 8 18201148970839199711", "15537594 2 18412258450409593558", "17492 89 18120931703701863658", "17804303 29 17988913466923838096", "1813 80 18187089399869929268", "18335252 98 17895483625809866440", "18769570 83 14405194958454432323", "19141452 34 17561356314210074150", "20028762 73 17632003260768701031", "20157964 124 10159706789131138664", "21033648 29 14261343657558966658", "21267235 1 18412547583539501942", "21637258 2 17312816100139248713", "22182313 1 17773603710890222101", "22950370 63 18410571799255801052", "2297311 6 17989208110518133460", "23402539 116 17703496740684857277", "23522609 53 18196680512239320093", "23559900 14 17916853721387045304", "23845131 108 16695287248330274664", "25147074 1 17844244253773214653", "2838139 119 12391517442974422923", "3004659 81 18335977585360012908", "312425 54 15697997431526091590", "33382 64 17821449049429622403", "335352 9 18272925029823667893", "34797466 226 16153436047008843484", "351380 3 18412257320716864198", "46194498 28 17095239250741724316", "465052 167 18410859862765097886", "5104073 3 17631164367555615099", "559249 180 18194391209244946556", "56633871 153 18202280281940890727", "57724786 102 14907598148234714194", "7226269 152 16773800285946149937", "8863177 126 18189058762344273867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1445, 10, -2 }, { 22, 10, -1 }, { 119, 10, -2 }, { 27, 10, -2 }, { 37, 10, -2 }, { 8, 10, -2 }, { -812, 10, -2 }, { 418, 10, -2 }, { 15, 10, -2 }, { 43, 10, -2 }, { -12, 10, -1 }, { -6, 10, -1 }, { 8, 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 { 917161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2377, 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, 6, 37, 42, 7, 15, 24, 39, 11, 17, 45, 18, 35, 10, 4, 21, 16, 23, 38, 30, 3, 33, 20, 22, 36, 13, 1, 29, 26, 12, 19, 9, 14, 34, 41, 5, 25, 44, 43, 8, 28, 27, 31, 40, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.09", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.01", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.15", "35 0.4", "5 -0.4", "6 -0.6", "9 0.1" } }, { 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 { "6", "1 2 donor", "1 6 cation", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 7 8 12 14 15 16 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 22, 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 5 } } }