PC-Compounds ::= { { id { id cid 23724367 }, 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 }, element { f, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 20, 9, 14, 10, 14, 8, 12, 24, 9, 10, 13, 10, 12, 14, 11, 15, 16, 17, 18, 23, 19, 25, 20, 26, 21, 27, 22, 28, 29, 30, 31, 21, 32, 22, 33, 34 }, order { single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 10, lbottom 14, right 12, rtop 5, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { -54561, 10, -4 }, { 2938, 10, -3 }, { 9173, 10, -4 }, { 9963, 10, -4 }, { -13517, 10, -4 }, { 29802, 10, -4 }, { 8336, 10, -4 }, { -27566, 10, -4 }, { 36315, 10, -4 }, { 15127, 10, -4 }, { -34848, 10, -4 }, { -507, 10, -3 }, { 37313, 10, -4 }, { 15522, 10, -4 }, { -34225, 10, -4 }, { 50248, 10, -4 }, { -48789, 10, -4 }, { -27977, 10, -4 }, { 51266, 10, -4 }, { -48166, 10, -4 }, { 57722, 10, -4 }, { -55447, 10, -4 }, { -10165, 10, -4 }, { -9301, 10, -4 }, { 32521, 10, -4 }, { -28931, 10, -4 }, { 55296, 10, -4 }, { -54619, 10, -4 }, { -20855, 10, -4 }, { -22708, 10, -4 }, { -35082, 10, -4 }, { 57112, 10, -4 }, { 68573, 10, -4 }, { -66301, 10, -4 } }, y { { -19967, 10, -4 }, { -18357, 10, -4 }, { 16755, 10, -4 }, { -3007, 10, -3 }, { 3533, 10, -4 }, { 5712, 10, -4 }, { -6675, 10, -4 }, { 3278, 10, -4 }, { -6346, 10, -4 }, { 6246, 10, -4 }, { 14489, 10, -4 }, { -6858, 10, -4 }, { 17268, 10, -4 }, { -19368, 10, -4 }, { -8362, 10, -4 }, { -7093, 10, -4 }, { 14062, 10, -4 }, { 27089, 10, -4 }, { 16594, 10, -4 }, { -8789, 10, -4 }, { 4438, 10, -4 }, { 2422, 10, -4 }, { -16212, 10, -4 }, { 12714, 10, -4 }, { 2685, 10, -3 }, { -17216, 10, -4 }, { -16542, 10, -4 }, { 22706, 10, -4 }, { 25128, 10, -4 }, { 31556, 10, -4 }, { 34544, 10, -4 }, { 25569, 10, -4 }, { 3966, 10, -4 }, { 2084, 10, -4 } }, z { { -7696, 10, -4 }, { 3236, 10, -4 }, { -336, 10, -3 }, { 5747, 10, -4 }, { -531, 10, -4 }, { -146, 10, -3 }, { 1203, 10, -4 }, { -314, 10, -4 }, { 814, 10, -4 }, { -1395, 10, -4 }, { 3666, 10, -4 }, { 1395, 10, -4 }, { -3798, 10, -4 }, { 3591, 10, -4 }, { -4151, 10, -4 }, { 805, 10, -4 }, { 3808, 10, -4 }, { 7829, 10, -4 }, { -3823, 10, -4 }, { -4011, 10, -4 }, { -1526, 10, -4 }, { -31, 10, -4 }, { 3465, 10, -4 }, { -1204, 10, -4 }, { -5611, 10, -4 }, { -7549, 10, -4 }, { 259, 10, -3 }, { 6872, 10, -4 }, { 15914, 10, -4 }, { -666, 10, -4 }, { 11567, 10, -4 }, { -5637, 10, -4 }, { -1555, 10, -4 }, { 75, 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 "016A014F00000002" }, { 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 { 768834, 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 { 35547, 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 { "10595046 47 18412262843680881389", "10616163 171 18342457037236927415", "12107183 9 17619068335053303353", "12236239 1 18272651246658233838", "12788726 201 17417254200489908489", "13167823 11 18341611499445632831", "13631057 29 18270396217783996567", "14251764 18 18260263067256430648", "14341114 176 18410018710758261921", "14341114 328 18342460313921901689", "14528608 73 18410013247385755804", "14790565 3 18409452496556122116", "15196674 1 18410575067493791748", "15250474 111 18340472405552971711", "16993438 75 17970354921786339243", "17349148 13 18113336405545210705", "17492 89 18341050697303550207", "17834072 33 18411136930815192917", "17844677 252 18270690740026794526", "18681886 176 18343578564745145922", "200 152 18412543232552962673", "20028762 73 18341326692044545934", "21033648 29 16081355393191504141", "21054139 6 18410005580716736303", "21065198 48 18339923719243014257", "21267235 1 18411707573049981015", "21709351 56 18335698329932147116", "23402539 116 18342454859271400285", "23559900 14 18339915022193203073", "245318 6 17461460284206526724", "335352 9 18335424578535632238", "34797466 226 16916791833368453380", "3545911 37 18409449172478151761", "4073 2 18040723592415996802", "4214541 1 18412545379841802133", "42630746 31 18410012113820585062", "4325135 7 18412262852719222151", "474 4 18186525418638981476", "5104073 3 18408604738409304035", "542803 24 17775569732264625065", "67856867 119 18337101285505258322", "7495541 125 17346594213893710144", "8272917 22 18338802208771980478", "9709674 26 18337961099604457035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42289, 10, -2 }, { 1381, 10, -2 }, { 248, 10, -2 }, { 72, 10, -2 }, { 28, 10, -1 }, { 32, 10, -2 }, { 1, 10, -2 }, { -191, 10, -2 }, { -132, 10, -2 }, { 3, 10, -1 }, { 34, 10, -2 }, { 19, 10, -2 }, { -1, 10, -2 }, { -143, 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 { 933015, 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 { 227, 10, 0 } } } } }, 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 { 2, 17, 10, 9, 15, 12, 16, 3, 8, 6, 18, 14, 7, 13, 11, 1, 5, 4 } } } } }, 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 { "31", "1 -0.19", "10 0.47", "11 -0.14", "12 -0.05", "13 -0.15", "14 0.71", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.23", "20 0.19", "21 -0.15", "22 -0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.6", "6 0.09", "7 0.03", "8 0.1", "9 0.08" } }, { 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 { 22, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 2 6 7 9 10 14 rings", "6 6 9 13 16 19 21 rings", "6 8 11 15 17 20 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }