PC-Compound ::= { id { id cid 5664327 }, 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, 34, 35, 36, 37, 38 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 9, 10, 18, 5, 6, 7, 11, 12, 33, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 31, 32, 13, 34, 14, 15, 16, 35, 17, 36, 18, 37, 18, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 57059, 10, -4 }, { -67377, 10, -4 }, { 37161, 10, -4 }, { -5558, 10, -4 }, { 31117, 10, -4 }, { 37341, 10, -4 }, { 50803, 10, -4 }, { 16587, 10, -4 }, { 43804, 10, -4 }, { 5694, 10, -3 }, { 8064, 10, -4 }, { -15335, 10, -4 }, { -28201, 10, -4 }, { -37312, 10, -4 }, { -33208, 10, -4 }, { -50242, 10, -4 }, { -46081, 10, -4 }, { -55563, 10, -4 }, { 36681, 10, -4 }, { 31256, 10, -4 }, { 27291, 10, -4 }, { 42941, 10, -4 }, { 57036, 10, -4 }, { 50659, 10, -4 }, { 15744, 10, -4 }, { 12396, 10, -4 }, { 44505, 10, -4 }, { 37933, 10, -4 }, { 5151, 10, -3 }, { 67305, 10, -4 }, { 12124, 10, -4 }, { 8221, 10, -4 }, { -7921, 10, -4 }, { -11604, 10, -4 }, { -33542, 10, -4 }, { -26671, 10, -4 }, { -57114, 10, -4 }, { -49922, 10, -4 } }, y { { 14813, 10, -4 }, { 4058, 10, -4 }, { -4192, 10, -4 }, { -7055, 10, -4 }, { -17486, 10, -4 }, { 2027, 10, -4 }, { -4889, 10, -4 }, { -16497, 10, -4 }, { 15827, 10, -4 }, { 9077, 10, -4 }, { -7787, 10, -4 }, { -62, 10, -4 }, { 955, 10, -4 }, { 8973, 10, -4 }, { -5952, 10, -4 }, { 101, 10, -2 }, { -5033, 10, -4 }, { 3123, 10, -4 }, { -24162, 10, -4 }, { -22062, 10, -4 }, { 3603, 10, -4 }, { -4224, 10, -4 }, { -11445, 10, -4 }, { -8981, 10, -4 }, { -1325, 10, -3 }, { -26656, 10, -4 }, { 20219, 10, -4 }, { 22688, 10, -4 }, { 15699, 10, -4 }, { 8499, 10, -4 }, { 2376, 10, -4 }, { -11944, 10, -4 }, { -12215, 10, -4 }, { 5077, 10, -4 }, { 1411, 10, -3 }, { -12007, 10, -4 }, { 16048, 10, -4 }, { -10136, 10, -4 } }, z { { -5252, 10, -4 }, { -6338, 10, -4 }, { 2028, 10, -4 }, { 1258, 10, -4 }, { 1463, 10, -4 }, { -11286, 10, -4 }, { 7444, 10, -4 }, { -3224, 10, -4 }, { -1047, 10, -3 }, { 7825, 10, -4 }, { 5981, 10, -4 }, { 7555, 10, -4 }, { 4123, 10, -4 }, { 1214, 10, -3 }, { -7658, 10, -4 }, { 8833, 10, -4 }, { -11241, 10, -4 }, { -3183, 10, -4 }, { -5239, 10, -4 }, { 11436, 10, -4 }, { -15288, 10, -4 }, { -18361, 10, -4 }, { 1222, 10, -4 }, { 1761, 10, -3 }, { -13652, 10, -4 }, { -3176, 10, -4 }, { -20473, 10, -4 }, { -4241, 10, -4 }, { 1468, 10, -3 }, { 11298, 10, -4 }, { 6513, 10, -4 }, { 16131, 10, -4 }, { -7131, 10, -4 }, { 16378, 10, -4 }, { 20931, 10, -4 }, { -13826, 10, -4 }, { 14737, 10, -4 }, { -19998, 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 "00566E4700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 33954, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10595046 47 18272931600886110323", "10688039 33 16950278486473809876", "10912923 1 18130224857225158355", "10968037 39 17846493739010788583", "11128504 68 18060140933444687790", "12236239 1 18272650125962030335", "12596602 18 13118005521779553660", "12714333 28 18413386540211472443", "13167372 99 18261952942749059192", "13533116 47 16443617992044225130", "13551218 46 8358266938114427193", "13631057 29 18265328598735671427", "13675066 3 15430038759829854330", "14123256 10 17917709114856061923", "14251718 22 17203888565512526547", "14251758 9 13407068210700265890", "14251764 18 11746943087823062394", "14455015 7 12103846760984868247", "14528608 73 18060136552736242944", "14573314 32 14764351513534620523", "14617045 38 12607405507168626580", "14774955 27 18261397788567176444", "15348495 7 15575005008402143168", "16079462 125 16950556671594715783", "17834072 33 17989202646802501769", "17870717 6 15769776849670551509", "20157964 124 18260266326324517354", "21150785 3 16486969622334950489", "2215653 11 13326852214999252501", "22849339 104 16988279889010026423", "22950370 63 9799693701243500674", "2297311 6 15554448501066265515", "23081809 10 17917711250024747819", "23402539 116 14057007126845425731", "23559900 14 16916769821887460555", "270888 7 18118408569592984836", "2767999 5 18409165528258172008", "2916195 48 17530963583899071341", "300161 21 18413385428026069239", "3004659 81 17703231689921809118", "3472631 163 18059857333240173212", "34797466 226 16056597689884663360", "351380 3 9295291633915366572", "4325135 7 18273493463890786165", "465052 167 9439403545142308896", "474 4 18334018306646342498", "542803 24 18341614802270117739", "543368 44 18343582962733816393", "5924683 9 16009606805234547467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 1732, 10, -2 }, { 147, 10, -2 }, { 116, 10, -2 }, { 29, 10, -1 }, { 9, 10, -2 }, { -9, 10, -2 }, { -616, 10, -2 }, { -175, 10, -2 }, { -162, 10, -2 }, { -7, 10, -2 }, { 4, 10, -2 }, { -2, 10, -1 }, { -132, 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 { 710076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 17, 51, 35, 52, 2, 56, 1, 47, 31, 54, 41, 18, 59, 46, 29, 28, 30, 14, 57, 16, 40, 25, 23, 12, 44, 32, 42, 21, 58, 49, 7, 37, 19, 33, 43, 27, 24, 22, 50, 48, 53, 9, 36, 15, 20, 55, 38, 5, 3, 8, 26, 11, 34, 13, 6, 10, 39, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.56", "10 0.28", "11 0.37", "12 -0.05", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.14", "18 0.54", "2 -0.57", "3 -0.81", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.87", "5 0.27", "6 0.27", "7 0.27", "9 0.28" } }, { 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 { 62, 10, -1 } }, { 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 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 1 3 6 7 9 10 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } }