PC-Compounds ::= { { id { id cid 24705 }, 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 }, element { si, si, si, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 4, 5, 6, 7, 4, 8, 9, 10, 5, 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 }, order { 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, 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 }, conformers { { x { { 173, 10, -4 }, { 27495, 10, -4 }, { -26344, 10, -4 }, { 15623, 10, -4 }, { -10276, 10, -4 }, { -5211, 10, -4 }, { -17, 10, -3 }, { 42505, 10, -4 }, { 32933, 10, -4 }, { 21314, 10, -4 }, { -28778, 10, -4 }, { -37553, 10, -4 }, { -31711, 10, -4 }, { 1888, 10, -4 }, { -15085, 10, -4 }, { -5686, 10, -4 }, { 7322, 10, -4 }, { 196, 10, -3 }, { -9984, 10, -4 }, { 50347, 10, -4 }, { 46575, 10, -4 }, { 39779, 10, -4 }, { 41073, 10, -4 }, { 24632, 10, -4 }, { 36457, 10, -4 }, { 18116, 10, -4 }, { 12808, 10, -4 }, { 29223, 10, -4 }, { -22588, 10, -4 }, { -25971, 10, -4 }, { -39238, 10, -4 }, { -34603, 10, -4 }, { -37007, 10, -4 }, { -47953, 10, -4 }, { -31212, 10, -4 }, { -2524, 10, -3 }, { -42005, 10, -4 } }, y { { 1142, 10, -3 }, { -4557, 10, -4 }, { -5844, 10, -4 }, { 6398, 10, -4 }, { -1608, 10, -4 }, { 25321, 10, -4 }, { 18191, 10, -4 }, { -2633, 10, -4 }, { -162, 10, -3 }, { -22265, 10, -4 }, { -24049, 10, -4 }, { 4248, 10, -4 }, { -3002, 10, -4 }, { 33632, 10, -4 }, { 29085, 10, -4 }, { 21779, 10, -4 }, { 2607, 10, -3 }, { 10272, 10, -4 }, { 22423, 10, -4 }, { -972, 10, -3 }, { 7493, 10, -4 }, { -448, 10, -3 }, { -8413, 10, -4 }, { -3313, 10, -4 }, { 8656, 10, -4 }, { -24387, 10, -4 }, { -23938, 10, -4 }, { -29333, 10, -4 }, { -30293, 10, -4 }, { -2606, 10, -3 }, { -26945, 10, -4 }, { 3027, 10, -4 }, { 14877, 10, -4 }, { 1016, 10, -4 }, { 7622, 10, -4 }, { -8513, 10, -4 }, { -6393, 10, -4 } }, z { { 1005, 10, -4 }, { 663, 10, -4 }, { 18, 10, -3 }, { 5073, 10, -4 }, { 2236, 10, -4 }, { 12491, 10, -4 }, { -16553, 10, -4 }, { 11841, 10, -4 }, { -17103, 10, -4 }, { 2109, 10, -4 }, { 4259, 10, -4 }, { 11422, 10, -4 }, { -17623, 10, -4 }, { 12021, 10, -4 }, { 967, 10, -3 }, { 2283, 10, -3 }, { -17757, 10, -4 }, { -2379, 10, -3 }, { -18878, 10, -4 }, { 9019, 10, -4 }, { 11087, 10, -4 }, { 22273, 10, -4 }, { -19799, 10, -4 }, { -24022, 10, -4 }, { -18392, 10, -4 }, { 12353, 10, -4 }, { -4564, 10, -4 }, { -567, 10, -4 }, { -225, 10, -3 }, { 14639, 10, -4 }, { 2889, 10, -4 }, { 21884, 10, -4 }, { 8901, 10, -4 }, { 10377, 10, -4 }, { -20174, 10, -4 }, { -24509, 10, -4 }, { -19114, 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 "0000608100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -9935, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10618630 7 18411141307587444674", "11132069 177 18410007724031809698", "12553582 1 18411707573049760122", "13296908 3 17988649622228572007", "13583140 156 13542453250729138663", "14252887 29 17632301202533653974", "14289901 80 16343701053780449506", "15375462 189 18261398857549998123", "15775835 57 10159704598502405130", "16945 1 18408321081594714717", "17834072 14 17749374963181650532", "18186145 218 18260271892570205084", "19107657 46 18411136956617190970", "20201158 50 18336254691543015866", "20279233 1 18336253600557928159", "20281475 54 18408606954744524066", "20600515 1 18411135870327750656", "20645477 70 17988070231509425271", "20653085 51 7925617943200647412", "20671657 53 18040996271357798252", "20871999 31 17604146016971440007", "21069387 34 17703217533882940751", "232386 152 18201733876528183493", "23402539 116 16877933932864567418", "23557571 272 18270113509956161868", "5902787 121 18337951306730174210", "7364860 26 17982738776740857417", "81228 2 18200602371319982256", "9882013 296 16630233792695169638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31043, 10, -2 }, { 709, 10, -2 }, { 236, 10, -2 }, { 162, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { -62, 10, -2 }, { -303, 10, -2 }, { 57, 10, -2 }, { -67, 10, -2 }, { 44, 10, -2 }, { -1, 10, -2 }, { 49, 10, -2 }, { -22, 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 { 521214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.76", "10 -0.08", "11 -0.08", "12 -0.08", "13 -0.08", "2 0.54", "3 0.54", "4 -0.59", "5 -0.59", "6 -0.08", "7 -0.08", "8 -0.08", "9 -0.08" } }, { 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 { 4, 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 { "0" } } }, count { heavy-atom 13, 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 } } }