PC-Compounds ::= { { id { id cid 54191797 }, 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 }, element { f, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18 }, aid2 { 14, 5, 14, 15, 5, 7, 15, 19, 6, 8, 9, 10, 11, 12, 20, 21, 13, 22, 16, 23, 17, 24, 25, 26, 27, 14, 28, 18, 29, 18, 30, 31 }, order { single, single, double, triple, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 15, below 19, 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 }, conformers { { x { { -13884, 10, -4 }, { -6137, 10, -4 }, { 3058, 10, -4 }, { 2835, 10, -4 }, { -8962, 10, -4 }, { -21545, 10, -4 }, { 15928, 10, -4 }, { -24181, 10, -4 }, { -31892, 10, -4 }, { 19661, 10, -4 }, { 2444, 10, -3 }, { -25357, 10, -4 }, { -29378, 10, -4 }, { -16445, 10, -4 }, { 2844, 10, -4 }, { 31908, 10, -4 }, { 36686, 10, -4 }, { 4042, 10, -3 }, { 1523, 10, -4 }, { -33712, 10, -4 }, { -1699, 10, -3 }, { -41952, 10, -4 }, { 13122, 10, -4 }, { 21789, 10, -4 }, { -16035, 10, -4 }, { -27513, 10, -4 }, { -33411, 10, -4 }, { -37291, 10, -4 }, { 34811, 10, -4 }, { 43295, 10, -4 }, { 49949, 10, -4 } }, y { { -33725, 10, -4 }, { -12184, 10, -4 }, { 2401, 10, -3 }, { 10436, 10, -4 }, { 662, 10, -4 }, { 5167, 10, -4 }, { 408, 10, -3 }, { 19439, 10, -4 }, { -4108, 10, -4 }, { 2208, 10, -4 }, { 4, 10, -4 }, { 21765, 10, -4 }, { -17417, 10, -4 }, { -20911, 10, -4 }, { 18071, 10, -4 }, { -374, 10, -3 }, { -5943, 10, -4 }, { -7815, 10, -4 }, { 17946, 10, -4 }, { 22328, 10, -4 }, { 26456, 10, -4 }, { -1101, 10, -4 }, { 5312, 10, -4 }, { 1099, 10, -4 }, { 19148, 10, -4 }, { 32304, 10, -4 }, { 15775, 10, -4 }, { -24817, 10, -4 }, { -5205, 10, -4 }, { -9165, 10, -4 }, { -12459, 10, -4 } }, z { { 684, 10, -3 }, { 4364, 10, -4 }, { 24741, 10, -4 }, { 1949, 10, -4 }, { 1243, 10, -4 }, { -2414, 10, -4 }, { -1301, 10, -4 }, { -5769, 10, -4 }, { -2896, 10, -4 }, { -1461, 10, -3 }, { 8968, 10, -4 }, { -20817, 10, -4 }, { 246, 10, -4 }, { 3781, 10, -4 }, { 14771, 10, -4 }, { -1765, 10, -3 }, { 5931, 10, -4 }, { -7379, 10, -4 }, { -5962, 10, -4 }, { -1121, 10, -4 }, { -1491, 10, -4 }, { -5695, 10, -4 }, { -22719, 10, -4 }, { 19443, 10, -4 }, { -25937, 10, -4 }, { -22844, 10, -4 }, { -25198, 10, -4 }, { -62, 10, -4 }, { -28012, 10, -4 }, { 13925, 10, -4 }, { -9743, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033AE6B500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44717, 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 { 25371, 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 { "11471102 22 17060622213556671914", "11578080 2 16953617763475014172", "11582403 64 16330111055712404393", "12363563 72 17703794708393512900", "12500047 106 18261947449807316406", "12532896 13 17196595307333369544", "12592029 89 17461169759390045313", "12714826 92 18335995232552599979", "12759256 9 17131254896154355672", "13083527 12 17196259234700658830", "13296908 3 17989205945353196382", "14115302 16 18334863822302878390", "15852999 172 18195528099693707198", "16752209 62 18188195555537817823", "16945 1 18334017206818151487", "18186145 218 18339357461854051812", "19868273 293 17968374550502945493", "20645476 183 17895196549821430663", "20871999 31 18409453578597620228", "22112679 90 16589400069717925856", "23419403 2 18058144280453440257", "23526113 38 18058711568355186784", "23557571 272 18189608530689661485", "23559900 14 18341887438947951330", "23598291 2 17023454232154750162", "2748010 2 17905037402671573379", "298252 57 17532369760075792613", "3082319 5 17458348558750878054", "31174 14 17699569444079665547", "3286 77 17916586582783795567", "77492 1 17095238099226147460", "81228 2 17630622119424039384", "90525 40 17822572698852794391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3532, 10, -1 }, { 604, 10, -2 }, { 263, 10, -2 }, { 172, 10, -2 }, { 364, 10, -2 }, { 95, 10, -2 }, { -1, 10, -1 }, { 128, 10, -2 }, { 223, 10, -2 }, { -264, 10, -2 }, { -7, 10, -1 }, { 52, 10, -2 }, { -131, 10, -2 }, { 112, 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 { 754763, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1952, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 10, 16, 8, 7, 14, 17, 9, 5, 12, 11, 20, 21, 6, 18, 15, 4, 1, 3, 19, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 -0.15", "11 -0.15", "13 -0.15", "14 0.5", "15 0.36", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.62", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "4 0.49", "5 0.17", "6 -0.14", "7 -0.14", "8 0.14", "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 { 3, 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 { "5", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 2 5 6 9 13 14 rings", "6 7 10 11 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }