PC-Compounds ::= { { id { id cid 70700084 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 30, 9, 4, 5, 7, 9, 6, 18, 19, 8, 11, 10, 12, 20, 21, 22, 10, 23, 24, 25, 26, 27, 13, 14, 15, 28, 16, 29, 17, 31, 17, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 9, parity any, 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, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 18544, 10, -4 }, { 26544, 10, -4 }, { 19745, 10, -4 }, { 4661, 10, -4 }, { 24125, 10, -4 }, { -4251, 10, -4 }, { 2796, 10, -3 }, { 15058, 10, -4 }, { 22076, 10, -4 }, { 1003, 10, -4 }, { 38744, 10, -4 }, { -18736, 10, -4 }, { -24792, 10, -4 }, { -26311, 10, -4 }, { -38426, 10, -4 }, { -39945, 10, -4 }, { -46002, 10, -4 }, { 3544, 10, -4 }, { 821, 10, -4 }, { 23925, 10, -4 }, { 38391, 10, -4 }, { 27946, 10, -4 }, { 18065, 10, -4 }, { -5155, 10, -4 }, { 44679, 10, -4 }, { 40699, 10, -4 }, { 4238, 10, -3 }, { -19043, 10, -4 }, { -21776, 10, -4 }, { 19988, 10, -4 }, { -43141, 10, -4 }, { -45847, 10, -4 }, { -56617, 10, -4 } }, y { { -25272, 10, -4 }, { -9623, 10, -4 }, { -3054, 10, -4 }, { -341, 10, -3 }, { 10535, 10, -4 }, { 5427, 10, -4 }, { -7874, 10, -4 }, { 19151, 10, -4 }, { -12679, 10, -4 }, { 15974, 10, -4 }, { 1407, 10, -3 }, { 2352, 10, -4 }, { -292, 10, -4 }, { 2104, 10, -4 }, { -3186, 10, -4 }, { -789, 10, -4 }, { -3434, 10, -4 }, { -2, 10, -3 }, { -13688, 10, -4 }, { -17168, 10, -4 }, { -9899, 10, -4 }, { -399, 10, -4 }, { 28798, 10, -4 }, { 22641, 10, -4 }, { 6352, 10, -4 }, { 23523, 10, -4 }, { 15167, 10, -4 }, { -197, 10, -4 }, { 4182, 10, -4 }, { -31679, 10, -4 }, { -5257, 10, -4 }, { -974, 10, -4 }, { -5688, 10, -4 } }, z { { 2124, 10, -4 }, { 16641, 10, -4 }, { -5728, 10, -4 }, { -9598, 10, -4 }, { -369, 10, -4 }, { -1092, 10, -4 }, { -17785, 10, -4 }, { 4602, 10, -4 }, { 5684, 10, -4 }, { 5395, 10, -4 }, { -432, 10, -4 }, { -482, 10, -4 }, { 11802, 10, -4 }, { -1219, 10, -3 }, { 12377, 10, -4 }, { -11616, 10, -4 }, { 668, 10, -4 }, { -2, 10, 0 }, { -9357, 10, -4 }, { -2198, 10, -3 }, { -15079, 10, -4 }, { -25802, 10, -4 }, { 8573, 10, -4 }, { 11359, 10, -4 }, { 4563, 10, -4 }, { 4748, 10, -4 }, { -10698, 10, -4 }, { 21031, 10, -4 }, { -2185, 10, -3 }, { 9409, 10, -4 }, { 21939, 10, -4 }, { -20731, 10, -4 }, { 1115, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436CC3400000002" }, { 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 { 479485, 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 { 25428, 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 { "10980938 120 18273214218070868756", "12236239 1 17274829081870603541", "12553582 1 18341901740424259751", "12616999 72 17313116258165895582", "12707595 3 18411705361278843799", "12932764 1 18334859428720139799", "13296908 3 18272371919334080269", "13705890 14 17313106336654064166", "14144814 61 17703793634815407325", "14252887 29 18130797762696175188", "14289901 80 18040998487998545333", "15219456 202 17967526878899251817", "15375358 24 17967810587195743913", "15375462 189 18273215296170742705", "16945 1 18410855477540373444", "18186145 218 18335426755297976517", "19049666 15 18042115488648812997", "19422 9 17203338792508213597", "200 152 18202279238896320501", "20279233 1 17967250927297904721", "20361792 2 18271807878490601293", "204376 136 18263926725330015244", "20559304 39 17203330030727697169", "20645477 70 18410002218020795511", "21730867 7 18186521029129488640", "2255824 54 18341898536194027764", "23557571 272 16805593772532954565", "23559900 14 17022894614884966658", "296302 2 18186517730710838213", "4175511 335 18113903732307735526", "474 4 17558257993443777304", "77492 1 17418378012789053453", "81539 233 18262519316097344708", "9981440 41 15833360773480990592", "9999458 23 17822569529868855180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 767, 10, -2 }, { 168, 10, -2 }, { 139, 10, -2 }, { 599, 10, -2 }, { 11, 10, -2 }, { 3, 10, -2 }, { 45, 10, -2 }, { -9, 10, -2 }, { -192, 10, -2 }, { 25, 10, -2 }, { 12, 10, -2 }, { 4, 10, -1 }, { -15, 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 { 724526, 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 { 1856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 8, 1, 10, 3, 9, 4, 7, 6, 5 } } } } }, 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 { "24", "1 -0.65", "10 -0.15", "11 0.14", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 0.2", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "4 0.14", "5 -0.28", "6 -0.17", "8 -0.15", "9 0.66" } }, { 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 { 24, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "6 12 13 14 15 16 17 rings", "6 3 4 5 6 8 10 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }