PC-Compounds ::= { { id { id cid 54699095 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 30, 12, 5, 12, 14, 7, 15, 16, 6, 8, 9, 11, 8, 10, 17, 10, 18, 19, 13, 13, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -22041, 10, -4 }, { -3711, 10, -3 }, { -14029, 10, -4 }, { 34118, 10, -4 }, { -3135, 10, -4 }, { -5838, 10, -4 }, { 20787, 10, -4 }, { 10247, 10, -4 }, { 4935, 10, -4 }, { 18133, 10, -4 }, { -19865, 10, -4 }, { -27347, 10, -4 }, { -2982, 10, -3 }, { -11151, 10, -4 }, { 36982, 10, -4 }, { 45133, 10, -4 }, { 12299, 10, -4 }, { 3181, 10, -4 }, { 25943, 10, -4 }, { -40193, 10, -4 }, { -5538, 10, -4 }, { -5486, 10, -4 }, { -20351, 10, -4 }, { 47766, 10, -4 }, { 32953, 10, -4 }, { 32969, 10, -4 }, { 54828, 10, -4 }, { 45025, 10, -4 }, { 44863, 10, -4 }, { -31647, 10, -4 } }, y { { 28152, 10, -4 }, { -16444, 10, -4 }, { -13088, 10, -4 }, { -358, 10, -3 }, { -3742, 10, -4 }, { 10104, 10, -4 }, { 102, 10, -3 }, { -8107, 10, -4 }, { 19144, 10, -4 }, { 14633, 10, -4 }, { 14546, 10, -4 }, { -8943, 10, -4 }, { 5662, 10, -4 }, { -27409, 10, -4 }, { -17785, 10, -4 }, { 5836, 10, -4 }, { -18751, 10, -4 }, { 29878, 10, -4 }, { 22167, 10, -4 }, { 8859, 10, -4 }, { -29972, 10, -4 }, { -30046, 10, -4 }, { -33326, 10, -4 }, { -19732, 10, -4 }, { -22884, 10, -4 }, { -22399, 10, -4 }, { 729, 10, -4 }, { 12336, 10, -4 }, { 1196, 10, -3 }, { 29689, 10, -4 } }, z { { 454, 10, -4 }, { -502, 10, -4 }, { 93, 10, -4 }, { -2, 10, -3 }, { 177, 10, -4 }, { 93, 10, -4 }, { -27, 10, -4 }, { 19, 10, -3 }, { -297, 10, -4 }, { -322, 10, -4 }, { 219, 10, -4 }, { -206, 10, -4 }, { -62, 10, -4 }, { 164, 10, -4 }, { 365, 10, -4 }, { -319, 10, -4 }, { 31, 10, -3 }, { -503, 10, -4 }, { -559, 10, -4 }, { -82, 10, -4 }, { 9203, 10, -4 }, { -8822, 10, -4 }, { 167, 10, -4 }, { 409, 10, -4 }, { -8456, 10, -4 }, { 9458, 10, -4 }, { -305, 10, -4 }, { 8501, 10, -4 }, { -9401, 10, -4 }, { 456, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342A45700000001" }, { 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 { 605588, 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 { 25394, 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 18413665803697036448", "10616163 171 18411704313697609990", "10967382 1 18122625217152104225", "11132069 177 18337948996212004432", "12032990 46 18411422812544543206", "13140716 1 18122348153080719034", "13380535 76 18196087738322125957", "13583140 156 14333137342551407135", "14115302 16 17895761827657793159", "14144814 61 18410573981167830778", "14325111 11 18338517439481422664", "15196674 1 18410573968108861922", "15442244 35 18337390435894364714", "15536298 74 18270682099101578472", "16752209 62 18337658755196447531", "16945 1 18338517555092001353", "17804303 29 18342179981258869992", "19422 9 18261396615956552428", "19591789 44 16324579086521823332", "200 152 17988352750400520063", "20510252 161 18343865498024111080", "20711985 365 18409730689892819573", "20871998 184 18273495671561985807", "21029758 11 18343013428342413625", "21267235 1 18409739482065622114", "21501502 16 18410863186859106676", "2334 1 18338797801676501290", "23402539 116 18271800272346379719", "23463225 33 18409168788217282630", "23557571 272 18272380771852521116", "23559900 14 18127126365297823126", "2748010 2 18195252117842868239", "335352 9 18050285865017797140", "43471831 8 18262515884049574019", "5104073 3 18411699855478891794", "54173680 148 18337392750412615659", "7364860 26 18124877013035397296", "8809292 202 18189899896949661643", "9709674 26 18412549808095762638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30757, 10, -2 }, { 651, 10, -2 }, { 266, 10, -2 }, { 59, 10, -2 }, { 442, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 122, 10, -2 }, { 5, 10, -2 }, { -134, 10, -2 }, { -2, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -6, 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 { 656831, 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 { 1721, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, 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 { "21", "1 -0.53", "10 -0.15", "11 0.05", "12 0.62", "13 -0.14", "14 0.3", "15 0.37", "16 0.37", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "3 -0.48", "30 0.45", "4 -0.84", "5 0.12", "6 0.03", "7 0.1", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 { "5", "1 1 donor", "1 2 acceptor", "1 4 cation", "6 3 5 6 11 12 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 3 } } }