PC-Compound ::= { id { id cid 5280507 }, 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 }, element { o, o, o, o, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 6, 14, 7, 15, 10, 22, 13, 29, 8, 9, 11, 9, 10, 8, 10, 16, 17, 12, 18, 13, 19, 20, 21, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 18, right 12, rtop 19, rbottom 13, parity opposite, 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 }, conformers { { x { { 12337, 10, -4 }, { 28509, 10, -4 }, { 33522, 10, -4 }, { -52163, 10, -4 }, { -557, 10, -3 }, { 10045, 10, -4 }, { 18202, 10, -4 }, { 5073, 10, -4 }, { -3085, 10, -4 }, { 20688, 10, -4 }, { -19261, 10, -4 }, { -30208, 10, -4 }, { -44095, 10, -4 }, { 904, 10, -4 }, { 25103, 10, -4 }, { 2586, 10, -4 }, { -11521, 10, -4 }, { -20613, 10, -4 }, { -29398, 10, -4 }, { -48317, 10, -4 }, { -44513, 10, -4 }, { 39527, 10, -4 }, { -498, 10, -3 }, { -5127, 10, -4 }, { 4595, 10, -4 }, { 19694, 10, -4 }, { 19742, 10, -4 }, { 34501, 10, -4 }, { -48619, 10, -4 } }, y { { -27024, 10, -4 }, { 18054, 10, -4 }, { -9183, 10, -4 }, { 205, 10, -4 }, { 4839, 10, -4 }, { -13595, 10, -4 }, { 9145, 10, -4 }, { 13855, 10, -4 }, { -8886, 10, -4 }, { -458, 10, -3 }, { 9749, 10, -4 }, { 2764, 10, -4 }, { 8302, 10, -4 }, { -3555, 10, -3 }, { 31903, 10, -4 }, { 24419, 10, -4 }, { -15662, 10, -4 }, { 20008, 10, -4 }, { -7396, 10, -4 }, { 8014, 10, -4 }, { 18629, 10, -4 }, { -1527, 10, -4 }, { -3448, 10, -3 }, { -34197, 10, -4 }, { -45859, 10, -4 }, { 3483, 10, -3 }, { 34652, 10, -4 }, { 37524, 10, -4 }, { 905, 10, -4 } }, z { { 117, 10, -4 }, { -267, 10, -4 }, { 7, 10, -4 }, { -5107, 10, -4 }, { -245, 10, -4 }, { -18, 10, -4 }, { -215, 10, -4 }, { -299, 10, -4 }, { -104, 10, -4 }, { -73, 10, -4 }, { -332, 10, -4 }, { 3452, 10, -4 }, { 3332, 10, -4 }, { 166, 10, -4 }, { -413, 10, -4 }, { -388, 10, -4 }, { -357, 10, -4 }, { -3696, 10, -4 }, { 7201, 10, -4 }, { 13419, 10, -4 }, { -272, 10, -4 }, { -49, 10, -4 }, { -9013, 10, -4 }, { 921, 10, -3 }, { 355, 10, -4 }, { 8651, 10, -4 }, { -9561, 10, -4 }, { -444, 10, -4 }, { -14138, 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 "005092FB00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 552552, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 18409731746481050798", "10608611 8 18261952956061456477", "10967382 1 18410576150057730362", "11471102 20 18410011018192513365", "12346645 6 18408885143944802173", "12532896 13 18195809789334132868", "13140716 1 18337386136321053762", "13380535 76 18335421296289126395", "13380536 305 18411143532575604796", "13862211 1 18266176137263579962", "14251717 144 18411417285217012903", "15442244 35 17836370346090607505", "16945 1 18338514127845125812", "193761 8 18122627421045469922", "20510252 161 17189544599095006952", "20645477 70 18335135359215837375", "20871998 22 17836931100814684374", "21452121 199 17684641035270375722", "21499 59 18337950211798661989", "21501502 16 18195240246853851310", "21524375 3 18200593708460493204", "2255824 54 18411984628637018015", "2334 1 18266742578618646386", "23530152 11 18338803423794031582", "23532345 1 18409732850920862921", "23558518 356 17612871908964152384", "257057 1 17616248083306658450", "2748010 2 18263942092437962314", "3060560 45 18410858737404642822", "33824 294 18408603652273415139", "581208 293 18411696578345042985", "633830 44 18201732764253181389", "7364860 26 18339364063044212201", "81228 2 17470165224925969720", "81539 233 18333731342569558733", "8272917 22 18341056203508846933", "9709674 26 18336834078964045963", "9999458 23 18409171004072228630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28522, 10, -2 }, { 652, 10, -2 }, { 337, 10, -2 }, { 62, 10, -2 }, { 964, 10, -2 }, { 188, 10, -2 }, { 0, 10, 0 }, { -305, 10, -2 }, { -22, 10, -2 }, { -3, 10, 0 }, { 0, 10, 0 }, { 15, 10, -2 }, { -2, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 586382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1661, 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 "2010.05.05" }, value ivec { 7, 4, 6, 3, 5, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "21", "1 -0.36", "10 0.08", "11 -0.18", "12 -0.29", "13 0.42", "14 0.28", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "22 0.45", "29 0.4", "3 -0.53", "4 -0.68", "5 0.03", "6 0.08", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, 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 2 } }