PC-Compounds ::= { { id { id cid 91785 }, 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 }, element { o, o, n, n, 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, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 6, 7, 4, 5, 10, 6, 7, 16, 8, 9, 17, 18, 19, 20, 21, 22, 11, 12, 13, 23, 14, 24, 15, 25, 15, 26, 27 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 18743, 10, -4 }, { 29959, 10, -4 }, { 4331, 10, -4 }, { -3634, 10, -4 }, { 18246, 10, -4 }, { 24726, 10, -4 }, { 24455, 10, -4 }, { 3917, 10, -3 }, { 2342, 10, -3 }, { -16842, 10, -4 }, { -23336, 10, -4 }, { -23339, 10, -4 }, { -36446, 10, -4 }, { -3645, 10, -3 }, { -43003, 10, -4 }, { 1913, 10, -3 }, { 42233, 10, -4 }, { 45514, 10, -4 }, { 40345, 10, -4 }, { 28432, 10, -4 }, { 2828, 10, -3 }, { 12905, 10, -4 }, { -18303, 10, -4 }, { -18309, 10, -4 }, { -41548, 10, -4 }, { -41557, 10, -4 }, { -53211, 10, -4 } }, y { { -21658, 10, -4 }, { 12108, 10, -4 }, { -172, 10, -4 }, { 516, 10, -4 }, { 163, 10, -4 }, { -12928, 10, -4 }, { 12442, 10, -4 }, { -14778, 10, -4 }, { 25326, 10, -4 }, { 173, 10, -4 }, { -12045, 10, -4 }, { 12052, 10, -4 }, { -12391, 10, -4 }, { 11706, 10, -4 }, { -515, 10, -4 }, { 899, 10, -4 }, { -25072, 10, -4 }, { -7979, 10, -4 }, { -12922, 10, -4 }, { 24203, 10, -4 }, { 33383, 10, -4 }, { 27899, 10, -4 }, { -21346, 10, -4 }, { 21617, 10, -4 }, { -21907, 10, -4 }, { 20953, 10, -4 }, { -784, 10, -4 } }, z { { -6193, 10, -4 }, { -13127, 10, -4 }, { -326, 10, -4 }, { 9271, 10, -4 }, { 4175, 10, -4 }, { 91, 10, -4 }, { -2122, 10, -4 }, { 4011, 10, -4 }, { 564, 10, -3 }, { 4494, 10, -4 }, { 301, 10, -3 }, { 1274, 10, -4 }, { -174, 10, -3 }, { -3476, 10, -4 }, { -4983, 10, -4 }, { 15097, 10, -4 }, { 1936, 10, -4 }, { -1715, 10, -4 }, { 14717, 10, -4 }, { 15285, 10, -4 }, { 67, 10, -4 }, { 7118, 10, -4 }, { 5517, 10, -4 }, { 2422, 10, -4 }, { -2912, 10, -4 }, { -6001, 10, -4 }, { -868, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001668900000001" }, { 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 { 287125, 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 { 20297, 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 18408881845699965185", "116883 192 18123190100131258156", "11715629 250 18338228388024347749", "12162725 195 18410012113456380225", "12932764 1 18271535294001163289", "13296908 3 17894918446763143843", "14250199 8 18408044004864897273", "14415576 193 18335422408506372916", "15375462 6 18411419539900744181", "15442244 35 18267022760683782472", "17802600 8 18334569114410719805", "18186145 218 17676199165686204147", "200 152 18060412500248435563", "20279233 1 15195279811790601981", "20281475 54 18130505331785614643", "20559304 39 18343863307928302536", "20645477 56 18260544537679931933", "20645477 70 18411418406003374463", "20671657 53 18199474276990533262", "21501502 16 18410297994964229953", "22096605 113 18339641256033799289", "221490 88 18337678606372129850", "2255824 54 17967534567012200098", "23402539 116 18199174114980370029", "23402655 69 18335985289640194645", "23557571 272 16486694645548917848", "23559900 14 18341039770304648145", "3060560 45 18272094932898809700", "3082319 5 18411139147282048757", "5104073 3 18409167727534389241", "58051976 100 18410855443428691559", "58051976 378 18271242836613715759", "7364860 26 18341609339214226600", "7615 1 17917442998682610281", "81228 2 17616548254935079978", "93112 12 18409448064033600591", "9709674 26 18411703188210657831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28699, 10, -2 }, { 806, 10, -2 }, { 217, 10, -2 }, { 85, 10, -2 }, { 319, 10, -2 }, { 38, 10, -2 }, { 7, 10, -2 }, { -74, 10, -2 }, { 102, 10, -2 }, { -182, 10, -2 }, { 2, 10, -2 }, { -27, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 587358, 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 { 1659, 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, 49, 46, 42, 25, 23, 56, 43, 17, 53, 44, 7, 38, 34, 18, 29, 11, 14, 39, 8, 30, 41, 21, 50, 33, 16, 37, 3, 45, 27, 12, 52, 55, 9, 47, 19, 40, 57, 13, 22, 4, 32, 48, 24, 36, 51, 28, 26, 6, 10, 2, 31, 35, 5, 54, 15, 20 } } } } }, 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 { "20", "1 -0.57", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.25", "4 -0.18", "5 0.37", "6 0.45", "7 0.45", "8 0.06", "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 { 4, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 5 anion", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 5 } } }