PC-Compounds ::= { { id { id cid 169148 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13, 14, 14, 14 }, aid2 { 11, 26, 11, 10, 12, 22, 9, 23, 24, 12, 13, 25, 12, 14, 8, 9, 15, 16, 10, 17, 18, 11, 19, 20, 21, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 7, bottom 11, below 19, parity clockwise, 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 }, conformers { { x { { -17663, 10, -4 }, { -31854, 10, -4 }, { 14903, 10, -4 }, { -37883, 10, -4 }, { 3136, 10, -3 }, { 25489, 10, -4 }, { -14499, 10, -4 }, { -7647, 10, -4 }, { -27821, 10, -4 }, { 5818, 10, -4 }, { -26232, 10, -4 }, { 23856, 10, -4 }, { 26856, 10, -4 }, { 35317, 10, -4 }, { -16144, 10, -4 }, { -7767, 10, -4 }, { -6108, 10, -4 }, { -14055, 10, -4 }, { -31728, 10, -4 }, { 4343, 10, -4 }, { 10151, 10, -4 }, { 14766, 10, -4 }, { -38862, 10, -4 }, { -34839, 10, -4 }, { 39304, 10, -4 }, { -16635, 10, -4 }, { 16662, 10, -4 }, { 3339, 10, -3 }, { 2723, 10, -3 }, { 45502, 10, -4 }, { 33098, 10, -4 }, { 34985, 10, -4 } }, y { { -18496, 10, -4 }, { -15542, 10, -4 }, { 11966, 10, -4 }, { 9897, 10, -4 }, { -3012, 10, -4 }, { -302, 10, -3 }, { 10647, 10, -4 }, { 11796, 10, -4 }, { 2999, 10, -4 }, { 18974, 10, -4 }, { -11084, 10, -4 }, { 186, 10, -3 }, { -338, 10, -3 }, { -13605, 10, -4 }, { 2072, 10, -3 }, { 5599, 10, -4 }, { 1814, 10, -4 }, { 17325, 10, -4 }, { 2155, 10, -4 }, { 29144, 10, -4 }, { 19951, 10, -4 }, { 15147, 10, -4 }, { 19509, 10, -4 }, { 10503, 10, -4 }, { -9048, 10, -4 }, { -27588, 10, -4 }, { -7306, 10, -4 }, { -9921, 10, -4 }, { 6583, 10, -4 }, { -10055, 10, -4 }, { -22394, 10, -4 }, { -16896, 10, -4 } }, z { { -8139, 10, -4 }, { 9295, 10, -4 }, { -2069, 10, -4 }, { 1994, 10, -4 }, { -9261, 10, -4 }, { 13355, 10, -4 }, { -6223, 10, -4 }, { 7491, 10, -4 }, { -6073, 10, -4 }, { 6691, 10, -4 }, { -625, 10, -4 }, { 1362, 10, -4 }, { -22984, 10, -4 }, { 15184, 10, -4 }, { -10268, 10, -4 }, { -1326, 10, -3 }, { 11754, 10, -4 }, { 14449, 10, -4 }, { -16277, 10, -4 }, { 2882, 10, -4 }, { 16707, 10, -4 }, { -11716, 10, -4 }, { -1255, 10, -4 }, { 11698, 10, -4 }, { -7401, 10, -4 }, { -4604, 10, -4 }, { -23675, 10, -4 }, { -28841, 10, -4 }, { -27486, 10, -4 }, { 13299, 10, -4 }, { 9038, 10, -4 }, { 25624, 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 "000294BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 249808, 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 { 40698, 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 { "10751810 167 18261968396130801293", "11471102 22 15984815987851121244", "12382932 28 17632004351283671922", "12932764 1 18113618988644816541", "13296908 3 18343022224176797585", "14115302 16 18041272162850351169", "14350558 41 18115581544217891890", "15375358 24 17845924161063220284", "15775835 57 18113621174766891190", "18522851 12 18041010543665562777", "19107657 162 17988926681957614964", "19766037 51 18195832823043515079", "20279233 1 17632289073229284700", "20645476 183 17894643560029102719", "20645477 70 18128811031353311533", "20711983 138 17774731856895804037", "232386 152 18336535058639450434", "23532345 88 17022902316072499886", "23598291 2 17531530862773520756", "5902787 121 18412537738899706488", "81228 2 17701545004334802360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25645, 10, -2 }, { 679, 10, -2 }, { 182, 10, -2 }, { 158, 10, -2 }, { 31, 10, -2 }, { 12, 10, -2 }, { -57, 10, -2 }, { 236, 10, -2 }, { 44, 10, -2 }, { 77, 10, -2 }, { 37, 10, -2 }, { -184, 10, -2 }, { 42, 10, -2 }, { -22, 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 { 480918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1584, 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 { 1, 30, 149, 146, 145, 90, 2, 34, 6, 148, 5, 59, 79, 84, 73, 28, 24, 100, 128, 50, 23, 111, 72, 76, 74, 131, 77, 49, 29, 161, 64, 114, 33, 159, 7, 116, 134, 53, 162, 45, 36, 102, 140, 152, 17, 157, 52, 58, 141, 150, 124, 115, 65, 151, 60, 22, 129, 83, 125, 118, 85, 113, 61, 99, 127, 166, 112, 139, 81, 143, 94, 101, 147, 92, 87, 97, 39, 95, 123, 71, 18, 93, 56, 54, 130, 78, 163, 108, 38, 144, 37, 9, 43, 154, 70, 138, 19, 133, 67, 63, 42, 48, 62, 13, 126, 98, 122, 66, 137, 104, 117, 165, 160, 106, 103, 89, 11, 164, 44, 51, 132, 69, 121, 25, 20, 110, 4, 156, 8, 31, 88, 14, 153, 27, 35, 68, 158, 16, 80, 120, 12, 41, 91, 47, 107, 142, 136, 21, 135, 109, 119, 40, 15, 32, 10, 57, 155, 82, 105, 55, 3, 75, 46, 96, 86, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.37", "11 0.66", "12 0.55", "13 0.37", "14 0.25", "2 -0.57", "22 0.4", "23 0.36", "24 0.36", "25 0.4", "26 0.5", "3 -0.82", "4 -0.99", "5 -0.82", "6 -0.7", "9 0.33" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "3 1 2 11 anion", "4 3 5 6 12 cation" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }