PC-Compounds ::= { { id { id cid 70374065 }, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 8, 14, 13, 17, 29, 17, 6, 7, 11, 9, 18, 10, 19, 9, 10, 20, 21, 12, 22, 13, 23, 15, 25, 26, 27, 16, 24, 17, 28 }, order { single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 22, right 12, rtop 23, rbottom 13, parity opposite, type planar }, planar { left 15, ltop 13, lbottom 24, right 16, rtop 17, rbottom 28, 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 }, conformers { { x { { 55573, 10, -4 }, { -27238, 10, -4 }, { -59919, 10, -4 }, { -44128, 10, -4 }, { 14821, 10, -4 }, { 23319, 10, -4 }, { 20021, 10, -4 }, { 4221, 10, -3 }, { 37013, 10, -4 }, { 33714, 10, -4 }, { 351, 10, -4 }, { -9037, 10, -4 }, { -23398, 10, -4 }, { 63682, 10, -4 }, { -32668, 10, -4 }, { -4505, 10, -3 }, { -49265, 10, -4 }, { 19429, 10, -4 }, { 13824, 10, -4 }, { 43038, 10, -4 }, { 37718, 10, -4 }, { -2491, 10, -4 }, { -6747, 10, -4 }, { -29154, 10, -4 }, { 74015, 10, -4 }, { 61041, 10, -4 }, { 63445, 10, -4 }, { -52202, 10, -4 }, { -63125, 10, -4 } }, y { { -4008, 10, -4 }, { 7787, 10, -4 }, { 5084, 10, -4 }, { 12415, 10, -4 }, { 1312, 10, -4 }, { 12369, 10, -4 }, { -11531, 10, -4 }, { -2261, 10, -4 }, { 10582, 10, -4 }, { -13319, 10, -4 }, { 32, 10, -2 }, { -5818, 10, -4 }, { -275, 10, -3 }, { 773, 10, -3 }, { -1366, 10, -3 }, { -10636, 10, -4 }, { 3504, 10, -4 }, { 2245, 10, -3 }, { -2044, 10, -3 }, { 196, 10, -2 }, { -23348, 10, -4 }, { 12752, 10, -4 }, { -15358, 10, -4 }, { -23913, 10, -4 }, { 4486, 10, -4 }, { 14271, 10, -4 }, { 12987, 10, -4 }, { -18279, 10, -4 }, { 14355, 10, -4 } }, z { { 3177, 10, -4 }, { -8854, 10, -4 }, { -3598, 10, -4 }, { 11146, 10, -4 }, { -2645, 10, -4 }, { -23, 10, -2 }, { -1038, 10, -4 }, { 1262, 10, -4 }, { -346, 10, -4 }, { 916, 10, -4 }, { -4691, 10, -4 }, { -1466, 10, -4 }, { -3929, 10, -4 }, { 3423, 10, -4 }, { 134, 10, -4 }, { 4213, 10, -4 }, { 4597, 10, -4 }, { -3521, 10, -4 }, { -1437, 10, -4 }, { -18, 10, -3 }, { 212, 10, -3 }, { -9045, 10, -4 }, { 3137, 10, -4 }, { 85, 10, -4 }, { 5035, 10, -4 }, { 11802, 10, -4 }, { -6183, 10, -4 }, { 6993, 10, -4 }, { -3709, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431D2B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 609759, 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 { 30512, 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 { "10354089 29 18413390938774831272", "10680689 15 16588019130684809007", "11089746 13 17632853139900745681", "11315181 36 18411419544644052305", "12091667 2 16443059508529743295", "12107183 9 17692255140523380227", "12166972 35 9655570825134532582", "12236239 1 17917711301332129566", "12507557 5 18271809042537631801", "13288520 33 10953460735230347611", "13533116 47 16200158643039327134", "14123238 8 18409167709895680639", "1420 363 15140680280579378656", "14251718 22 9511461121472651827", "14251764 18 18413112775444759275", "14341114 176 18409735040852900406", "14350574 20 9367342639626410839", "15048467 5 18131068247173354952", "17834072 33 18271804661855567135", "17834076 25 17203889660708094462", "17844677 252 16370729235840171117", "19489759 90 17489870432201716235", "200 152 18272088313905910635", "20645477 70 18272089336124438926", "21054139 6 8214136326937839424", "21150785 3 14907892803727628897", "21267235 1 18335984169756302778", "23035841 295 12324241659407498537", "23402539 116 18201995551605166831", "23402655 69 18272368689692805438", "23557571 272 15647042738163554278", "23559900 14 18337667615397617720", "26918003 58 18408041822931729875", "300161 21 18411976962141682055", "3545911 37 18411981355782267701", "42 15 18259987080261480687", "4214541 1 18410293636020739399", "42788 4 18411138051801657166", "4340502 62 16081363073537028032", "4463277 17 18410856581837507524", "4990 188 11386362626044330042", "5104073 3 18335983176494868282", "542803 24 17775286066712012706", "59755656 215 17560813095805922126", "59755656 520 14117513238251767469", "77779 3 18410014351213605639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1468, 10, -2 }, { 134, 10, -2 }, { 76, 10, -2 }, { 47, 10, -2 }, { 11, 10, -2 }, { 3, 10, -2 }, { -202, 10, -2 }, { 264, 10, -2 }, { 1, 10, -2 }, { 7, 10, -2 }, { 39, 10, -2 }, { -1, 10, -1 }, { -12, 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 { 67986, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 64, 62, 16, 22, 18, 65, 23, 41, 61, 39, 9, 46, 2, 40, 49, 59, 51, 3, 54, 35, 50, 7, 31, 28, 57, 36, 63, 10, 24, 30, 44, 14, 60, 6, 12, 53, 58, 56, 25, 55, 33, 4, 11, 45, 43, 32, 26, 42, 15, 52, 47, 8, 27, 38, 34, 29, 48, 13, 17, 5, 37, 20, 19, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.54", "14 0.28", "15 -0.14", "16 -0.14", "17 0.71", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }