PC-Compound ::= { id { id cid 6082 }, 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 }, element { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 5, 25, 9, 14, 11, 15, 6, 22, 23, 6, 7, 16, 8, 17, 9, 10, 18, 19, 20, 12, 11, 21, 13, 13, 24, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 16, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 8, below 17, 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 }, conformers { { x { { 16234, 10, -4 }, { 8263, 10, -4 }, { -30675, 10, -4 }, { 35491, 10, -4 }, { 16141, 10, -4 }, { 21847, 10, -4 }, { 1863, 10, -4 }, { 22389, 10, -4 }, { -1265, 10, -4 }, { -7824, 10, -4 }, { -21032, 10, -4 }, { -14472, 10, -4 }, { -24355, 10, -4 }, { 3984, 10, -4 }, { -26586, 10, -4 }, { 22742, 10, -4 }, { 15976, 10, -4 }, { 2707, 10, -3 }, { 12345, 10, -4 }, { 28134, 10, -4 }, { -48, 10, -2 }, { 35466, 10, -4 }, { 41451, 10, -4 }, { -17799, 10, -4 }, { 15815, 10, -4 }, { -3463, 10, -3 }, { -3081, 10, -4 }, { 73, 10, -4 }, { 12839, 10, -4 }, { -35514, 10, -4 }, { -22732, 10, -4 }, { -19512, 10, -4 } }, y { { 8272, 10, -4 }, { -24357, 10, -4 }, { 14559, 10, -4 }, { 16775, 10, -4 }, { 2791, 10, -4 }, { 1307, 10, -3 }, { -1291, 10, -4 }, { 765, 10, -3 }, { -14644, 10, -4 }, { 8579, 10, -4 }, { 4984, 10, -4 }, { -18237, 10, -4 }, { -8423, 10, -4 }, { -37797, 10, -4 }, { 28071, 10, -4 }, { -5951, 10, -4 }, { 2232, 10, -3 }, { 149, 10, -2 }, { 566, 10, -3 }, { -1666, 10, -4 }, { 18838, 10, -4 }, { 20173, 10, -4 }, { 8502, 10, -4 }, { -28433, 10, -4 }, { 17961, 10, -4 }, { -11271, 10, -4 }, { -41043, 10, -4 }, { -39253, 10, -4 }, { -44174, 10, -4 }, { 34332, 10, -4 }, { 29597, 10, -4 }, { 31368, 10, -4 } }, z { { -18756, 10, -4 }, { -1433, 10, -4 }, { 1541, 10, -4 }, { 522, 10, -4 }, { -5546, 10, -4 }, { 4484, 10, -4 }, { -2611, 10, -4 }, { 18781, 10, -4 }, { -719, 10, -4 }, { -1894, 10, -4 }, { 796, 10, -4 }, { 1972, 10, -4 }, { 2727, 10, -4 }, { 671, 10, -4 }, { -537, 10, -4 }, { -5853, 10, -4 }, { 4428, 10, -4 }, { 25539, 10, -4 }, { 22653, 10, -4 }, { 19334, 10, -4 }, { -3617, 10, -4 }, { -9087, 10, -4 }, { 556, 10, -4 }, { 3582, 10, -4 }, { -18122, 10, -4 }, { 4827, 10, -4 }, { -7044, 10, -4 }, { 10799, 10, -4 }, { -254, 10, -4 }, { 455, 10, -4 }, { -10675, 10, -4 }, { 7148, 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 "000017C200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 526678, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35524, 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 18338799992125627287", "13132413 78 16973363565821396584", "13294875 104 18128810833568492424", "13380537 58 18338802333104349604", "13538477 17 17755297117223342446", "13839132 238 18342741835900867356", "14614273 12 18334287682847906061", "14648413 74 18121221982933704571", "14817 1 12382699424117411080", "15042514 8 17976543028681819210", "15076042 46 18190730015549127762", "15490181 7 18342464729058851591", "15490181 8 18260554411350673063", "15852999 172 17971443305036682215", "16945 1 18121790687927037551", "18410436 195 17333363506977184579", "193761 8 18337957770988718423", "20510252 161 18270405030381414761", "20511035 2 18194126222484356415", "20671657 1 18123475973175338381", "20871998 184 17623580052337992766", "21524375 3 18201715145938279461", "21650355 55 17690264333040007714", "22112679 90 17327753193099085298", "23211744 41 17988644150408387092", "23402539 116 17912075354946815839", "23419403 2 16900420899625440168", "23526113 38 17846510239695027448", "23559900 14 18200611198616765134", "23598294 1 18191862546653393001", "257057 1 16970256925876825638", "2748010 2 18336841830942158943", "305870 269 18338513049692341976", "3071541 12 18123472665823634621", "3071541 158 17541670413181503437", "7364860 26 18125158234413468847", "77492 1 17532085188775567828", "81228 2 17838346537467883795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 429, 10, -2 }, { 348, 10, -2 }, { 108, 10, -2 }, { 3, 10, -1 }, { 285, 10, -2 }, { -4, 10, -2 }, { -371, 10, -2 }, { -6, 10, -1 }, { -66, 10, -2 }, { -7, 10, -2 }, { 88, 10, -2 }, { -35, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 583793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1673, 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 { 2, 38, 35, 7, 27, 23, 42, 33, 43, 20, 8, 17, 26, 32, 44, 22, 45, 31, 34, 25, 10, 41, 30, 5, 39, 12, 18, 29, 14, 36, 37, 21, 16, 9, 40, 6, 19, 15, 28, 13, 1, 3, 24, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.68", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.28", "15 0.28", "2 -0.36", "21 0.15", "22 0.36", "23 0.36", "24 0.15", "25 0.4", "26 0.15", "3 -0.36", "4 -0.99", "5 0.42", "6 0.27", "7 -0.14", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }