PC-Compounds ::= { { id { id cid 51397474 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 22 }, aid2 { 3, 4, 6, 7, 14, 16, 13, 17, 15, 29, 16, 18, 19, 19, 20, 18, 22, 21, 22, 21, 32, 33, 14, 15, 23, 17, 24, 16, 25, 26, 27, 28, 20, 30, 21, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 13, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 16, bottom 13, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 8, below 26, parity counterclockwise, 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, 33 }, conformers { { x { { 45439, 10, -4 }, { 9259, 10, -4 }, { 3284, 10, -3 }, { 4474, 10, -3 }, { 2705, 10, -4 }, { 42171, 10, -4 }, { 58261, 10, -4 }, { -11429, 10, -4 }, { -23095, 10, -4 }, { -28947, 10, -4 }, { -50275, 10, -4 }, { -52754, 10, -4 }, { 20651, 10, -4 }, { 22445, 10, -4 }, { 9125, 10, -4 }, { 388, 10, -4 }, { 32167, 10, -4 }, { -24212, 10, -4 }, { -1126, 10, -3 }, { -31284, 10, -4 }, { -44811, 10, -4 }, { -42124, 10, -4 }, { 17724, 10, -4 }, { 26584, 10, -4 }, { 12596, 10, -4 }, { -3843, 10, -4 }, { 33502, 10, -4 }, { 28779, 10, -4 }, { 9361, 10, -4 }, { -2294, 10, -4 }, { -46831, 10, -4 }, { -62558, 10, -4 }, { -48702, 10, -4 } }, y { { -1999, 10, -4 }, { -776, 10, -4 }, { 8604, 10, -4 }, { -6198, 10, -4 }, { 14423, 10, -4 }, { -14163, 10, -4 }, { 5695, 10, -4 }, { -827, 10, -4 }, { -18628, 10, -4 }, { 15997, 10, -4 }, { 6447, 10, -4 }, { -16668, 10, -4 }, { 3739, 10, -4 }, { 1261, 10, -4 }, { 13462, 10, -4 }, { 7437, 10, -4 }, { -10126, 10, -4 }, { 3557, 10, -4 }, { -14207, 10, -4 }, { -763, 10, -3 }, { -5865, 10, -4 }, { 16464, 10, -4 }, { -5289, 10, -4 }, { 10231, 10, -4 }, { 23476, 10, -4 }, { 15251, 10, -4 }, { -12097, 10, -4 }, { -19442, 10, -4 }, { 17291, 10, -4 }, { -20211, 10, -4 }, { 2618, 10, -3 }, { -15131, 10, -4 }, { -25866, 10, -4 } }, z { { -6897, 10, -4 }, { 1733, 10, -3 }, { -7677, 10, -4 }, { 8988, 10, -4 }, { -14606, 10, -4 }, { -15304, 10, -4 }, { -9215, 10, -4 }, { 4625, 10, -4 }, { -2007, 10, -4 }, { 4297, 10, -4 }, { -2741, 10, -4 }, { -8416, 10, -4 }, { -2447, 10, -4 }, { 12357, 10, -4 }, { -2062, 10, -4 }, { 9182, 10, -4 }, { 1456, 10, -3 }, { 264, 10, -3 }, { 1703, 10, -4 }, { -1467, 10, -4 }, { -4201, 10, -4 }, { 1357, 10, -4 }, { -7959, 10, -4 }, { 17197, 10, -4 }, { 761, 10, -4 }, { 15596, 10, -4 }, { 2524, 10, -3 }, { 9904, 10, -4 }, { -21088, 10, -4 }, { 241, 10, -3 }, { 2417, 10, -4 }, { -10338, 10, -4 }, { -9511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310436200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560047, 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 { 7175, 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 { "10366900 7 16487263153627791406", "11471102 20 16805602564610298128", "11796584 16 17917998234932919886", "12011746 2 16773803589023744782", "12236239 1 18113898247333668729", "12403259 415 17703784830100730937", "12788726 201 18339647724618823576", "13288520 33 18202285814306569381", "13533116 47 12535627163725371244", "13583140 156 16702006591467131302", "13760787 5 17167859734075821648", "14251718 22 18343302591320945268", "14294032 229 18268425730229343053", "14386348 63 17275105041782245482", "14573314 32 17989487390033137692", "14787075 74 10663807581503524846", "15183329 4 18335984185770068743", "15788980 27 16486969592301840941", "16752209 62 18340194259307141403", "17349148 13 18343018904546801711", "17804303 29 18343295985777243337", "17834072 33 18333448759201102753", "17870717 6 18059864956258198807", "18186145 218 15574714681914171010", "19784866 34 16732706077676153696", "20612939 158 17095238108132599842", "20681677 155 18334580143891887520", "20871999 31 18410015450524728018", "21033648 29 16056585517857409777", "21065201 7 18130780136292772179", "21150785 3 18041278863352826063", "21267235 1 18410858806794188091", "2215653 11 17560797697762576997", "23175994 123 16845569829491545457", "23402539 116 18272365365562367061", "23402655 69 17821730541960676752", "23557571 272 17632585920453552185", "23559900 14 18060135470626440000", "26918003 58 14045742638476134831", "3004659 81 18338238159776644054", "34797466 226 17845662572381403412", "465052 167 15770062743962907676", "474 4 17314514940131035724", "59755656 215 18343859997046932031", "7164475 11 17532643543377687700", "9709674 26 18201433748445241811", "9981440 41 17034451886484836624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39648, 10, -2 }, { 1153, 10, -2 }, { 163, 10, -2 }, { 126, 10, -2 }, { 105, 10, -2 }, { 11, 10, -2 }, { -13, 10, -2 }, { 151, 10, -2 }, { 325, 10, -2 }, { -13, 10, -1 }, { 24, 10, -2 }, { 135, 10, -2 }, { 1, 10, -1 }, { -68, 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 { 859796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 8, 6, 11, 7, 3, 5, 9, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 1.44", "10 -0.57", "11 -0.62", "12 -0.9", "13 0.28", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.11", "19 0.04", "2 -0.56", "20 0.23", "21 0.41", "22 0.47", "29 0.4", "3 -0.55", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.55", "5 -0.68", "6 -0.95", "7 -0.95", "8 0.05", "9 -0.57" } }, { 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 { 22, 10, -1 } }, { 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 { "14", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 10 11 22 cation", "3 8 10 18 cation", "3 8 9 19 cation", "5 2 13 14 15 16 rings", "5 8 9 18 19 20 rings", "6 1 3 4 13 14 17 rings", "6 10 11 18 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }