PC-Compounds ::= { { id { id cid 444019 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 13, 13, 13 }, aid2 { 10, 25, 10, 11, 12, 7, 12, 19, 11, 23, 24, 8, 10, 14, 9, 15, 16, 11, 17, 18, 13, 20, 21, 22 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 10, bottom 8, below 14, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 1134, 10, -3 }, { 1072, 10, -4 }, { -31418, 10, -4 }, { 24881, 10, -4 }, { 15091, 10, -4 }, { -37239, 10, -4 }, { 7425, 10, -4 }, { -6462, 10, -4 }, { -15436, 10, -4 }, { 6373, 10, -4 }, { -28685, 10, -4 }, { 23198, 10, -4 }, { 2986, 10, -3 }, { 12966, 10, -4 }, { -11484, 10, -4 }, { -528, 10, -3 }, { -17424, 10, -4 }, { -10679, 10, -4 }, { 14305, 10, -4 }, { 37741, 10, -4 }, { 22453, 10, -4 }, { 34346, 10, -4 }, { -46457, 10, -4 }, { -34702, 10, -4 }, { 10252, 10, -4 } }, y { { -2258, 10, -3 }, { -29163, 10, -4 }, { 11021, 10, -4 }, { 16246, 10, -4 }, { 2286, 10, -4 }, { 8101, 10, -4 }, { -5925, 10, -4 }, { -17, 10, -4 }, { 687, 10, -4 }, { -20329, 10, -4 }, { 7163, 10, -4 }, { 12714, 10, -4 }, { 19796, 10, -4 }, { -6298, 10, -4 }, { -601, 10, -3 }, { 10058, 10, -4 }, { -9341, 10, -4 }, { 6601, 10, -4 }, { 403, 10, -4 }, { 2636, 10, -3 }, { 25783, 10, -4 }, { 12543, 10, -4 }, { 1222, 10, -3 }, { 4775, 10, -4 }, { -31935, 10, -4 } }, z { { 11871, 10, -4 }, { -718, 10, -3 }, { -1032, 10, -3 }, { -12097, 10, -4 }, { 376, 10, -3 }, { 11758, 10, -4 }, { -5272, 10, -4 }, { -799, 10, -3 }, { 4398, 10, -4 }, { -526, 10, -4 }, { 1019, 10, -4 }, { -455, 10, -4 }, { 11035, 10, -4 }, { -14739, 10, -4 }, { -15701, 10, -4 }, { -12195, 10, -4 }, { 8337, 10, -4 }, { 12301, 10, -4 }, { 13715, 10, -4 }, { 7243, 10, -4 }, { 16406, 10, -4 }, { 17883, 10, -4 }, { 10754, 10, -4 }, { 21006, 10, -4 }, { 14615, 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 "0006C67300000001" }, { 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 { 185507, 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 { 35583, 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 { "1 1 18410854330794590118", "10922049 32 18336562597895886310", "12932764 1 18263090916299126799", "15502708 68 18408318865407212840", "15775835 57 18272649081947653088", "170605 34 18131355215075763357", "18186145 218 18201726175462080172", "19837323 101 17914330436099443902", "20539784 86 18266194850198075457", "20711985 344 17616545390002067302", "21061003 4 17903911154466262835", "21524375 3 18339077202315688430", "23419403 2 17109947357404083922", "276578 36 18410859875629030744", "305870 269 18338222821762316072", "528862 383 18336817594235816770", "7364860 26 18198345056773206079", "81228 2 17689717884182275210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 23409, 10, -2 }, { 505, 10, -2 }, { 264, 10, -2 }, { 116, 10, -2 }, { 275, 10, -2 }, { 217, 10, -2 }, { 4, 10, -2 }, { -467, 10, -2 }, { 86, 10, -2 }, { -133, 10, -2 }, { 18, 10, -2 }, { -5, 10, -2 }, { -18, 10, -2 }, { -8, 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 { 451283, 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 { 1413, 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 "2012.02.08" }, value ivec { 1, 57, 83, 79, 77, 63, 53, 70, 34, 91, 41, 2, 56, 69, 66, 47, 21, 85, 72, 90, 16, 64, 78, 58, 80, 9, 81, 68, 38, 31, 6, 39, 12, 27, 28, 88, 15, 48, 5, 84, 75, 92, 73, 35, 43, 25, 8, 67, 46, 11, 30, 37, 76, 62, 87, 14, 89, 49, 33, 24, 82, 20, 61, 74, 7, 50, 71, 59, 4, 22, 86, 17, 32, 13, 44, 19, 36, 23, 26, 42, 60, 65, 52, 18, 54, 51, 3, 10, 45, 55, 29, 40 } } } } }, 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 { "16", "1 -0.65", "10 0.66", "11 0.57", "12 0.57", "13 0.06", "19 0.37", "2 -0.57", "23 0.37", "24 0.37", "25 0.5", "3 -0.57", "4 -0.57", "5 -0.73", "6 -0.8", "7 0.36", "9 0.06" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 1 2 10 anion" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }