PC-Compounds ::= { { id { id cid 70215786 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13 }, aid2 { 13, 14, 31, 14, 9, 10, 13, 6, 7, 8, 15, 9, 16, 17, 10, 18, 19, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 14 }, order { double, 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, 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 }, conformers { { x { { 25114, 10, -4 }, { 43051, 10, -4 }, { 28914, 10, -4 }, { 8548, 10, -4 }, { -20236, 10, -4 }, { -13601, 10, -4 }, { -10788, 10, -4 }, { -33562, 10, -4 }, { 54, 10, -4 }, { 2834, 10, -4 }, { -39939, 10, -4 }, { -43023, 10, -4 }, { 21227, 10, -4 }, { 31406, 10, -4 }, { -22039, 10, -4 }, { -12393, 10, -4 }, { -19704, 10, -4 }, { -14859, 10, -4 }, { -9448, 10, -4 }, { -31932, 10, -4 }, { -1033, 10, -4 }, { 4929, 10, -4 }, { 8886, 10, -4 }, { 2075, 10, -4 }, { -40468, 10, -4 }, { -50161, 10, -4 }, { -34516, 10, -4 }, { -44, 10, -1 }, { -39729, 10, -4 }, { -53037, 10, -4 }, { 50137, 10, -4 } }, y { { -15827, 10, -4 }, { 869, 10, -4 }, { 15842, 10, -4 }, { -2602, 10, -4 }, { 595, 10, -4 }, { -13218, 10, -4 }, { 11465, 10, -4 }, { 836, 10, -4 }, { -13349, 10, -4 }, { 10873, 10, -4 }, { 14685, 10, -4 }, { -9779, 10, -4 }, { -5523, 10, -4 }, { 5132, 10, -4 }, { 2642, 10, -4 }, { -15923, 10, -4 }, { -20985, 10, -4 }, { 2149, 10, -3 }, { 10195, 10, -4 }, { -1415, 10, -4 }, { -11818, 10, -4 }, { -23046, 10, -4 }, { 18308, 10, -4 }, { 13552, 10, -4 }, { 18256, 10, -4 }, { 14472, 10, -4 }, { 22067, 10, -4 }, { -899, 10, -3 }, { -19912, 10, -4 }, { -8668, 10, -4 }, { 7607, 10, -4 } }, z { { -6951, 10, -4 }, { -5179, 10, -4 }, { 5055, 10, -4 }, { 3209, 10, -4 }, { 2591, 10, -4 }, { 1477, 10, -4 }, { -2762, 10, -4 }, { -4855, 10, -4 }, { 8301, 10, -4 }, { 4126, 10, -4 }, { -4008, 10, -4 }, { 717, 10, -4 }, { -1606, 10, -4 }, { -115, 10, -4 }, { 13242, 10, -4 }, { -9091, 10, -4 }, { 6187, 10, -4 }, { -1099, 10, -4 }, { -13584, 10, -4 }, { -15479, 10, -4 }, { 19104, 10, -4 }, { 6829, 10, -4 }, { -1053, 10, -4 }, { 1472, 10, -3 }, { 6334, 10, -4 }, { -7956, 10, -4 }, { -9992, 10, -4 }, { 11598, 10, -4 }, { -1765, 10, -4 }, { -3595, 10, -4 }, { -4391, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F686A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 325606, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30521, 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 { "10608611 8 18410852196053607481", "11132069 177 18340196500926563944", "11471102 20 18343018887345826772", "11543360 7 17131537436361836549", "12032990 46 18409735079713379955", "13296908 3 18412543193740072959", "13380535 76 18410012152285568546", "14325111 11 18409164398734319305", "14993402 34 17418370298769262229", "15219456 202 18413388756403950218", "15775835 57 18113616755182266019", "16945 1 18343025505568605240", "18186145 218 18260828151022536613", "19422 9 18059577949448013179", "200 152 17632579336009724274", "20201158 50 18342179968542701714", "20279233 1 18410298025071192586", "20281407 28 10375878501613072633", "20645477 70 18201719488240263751", "21293036 1 18408040723557277963", "23402539 116 18335975411510514132", "23402655 69 18271805692130792453", "23557571 272 18411147956207433479", "23559900 14 18411980231218494698", "25 1 18335416829343725323", "2748010 2 17905608053036892537", "4990 188 18343304747072722694", "5104073 3 18410009918559313849", "69090 78 18342736355596450639", "7364860 26 18191015704021157314", "9709674 26 18411986870489088590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 26552, 10, -2 }, { 763, 10, -2 }, { 163, 10, -2 }, { 76, 10, -2 }, { 54, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 93, 10, -2 }, { 133, 10, -2 }, { 27, 10, -2 }, { -6, 10, -2 }, { -8, 10, -2 }, { -6, 10, -2 }, { 52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 530289, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 4, 12, 8, 10, 3, 11, 9, 16, 6, 2, 7, 15, 17, 13, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 -0.57", "10 0.3", "13 0.63", "14 0.72", "2 -0.65", "3 -0.57", "31 0.5", "4 -0.66", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 14 anion", "3 8 11 12 hydrophobe", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 14, 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 } } }