PC-Compounds ::= { { id { id cid 12424779 }, 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 }, element { o, o, o, o, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 13, 15, 15, 15 }, aid2 { 10, 26, 10, 14, 27, 14, 6, 7, 10, 16, 8, 9, 14, 17, 18, 12, 19, 13, 20, 12, 13, 15, 21, 22, 23, 24, 25 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 7, below 16, 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 }, conformers { { x { { 29853, 10, -4 }, { 9151, 10, -4 }, { 18619, 10, -4 }, { 14385, 10, -4 }, { 12603, 10, -4 }, { -2422, 10, -4 }, { 20742, 10, -4 }, { -10168, 10, -4 }, { -7753, 10, -4 }, { 16653, 10, -4 }, { -29574, 10, -4 }, { -23912, 10, -4 }, { -21495, 10, -4 }, { 17584, 10, -4 }, { -44267, 10, -4 }, { 1506, 10, -3 }, { 31484, 10, -4 }, { 19089, 10, -4 }, { -5864, 10, -4 }, { -1633, 10, -4 }, { -30104, 10, -4 }, { -25794, 10, -4 }, { -49392, 10, -4 }, { -48323, 10, -4 }, { -46562, 10, -4 }, { 32402, 10, -4 }, { 1653, 10, -3 } }, y { { 21314, 10, -4 }, { 27464, 10, -4 }, { -27906, 10, -4 }, { -24096, 10, -4 }, { 4739, 10, -4 }, { 2875, 10, -4 }, { -547, 10, -3 }, { 171, 10, -4 }, { 3955, 10, -4 }, { 18959, 10, -4 }, { -499, 10, -4 }, { -1536, 10, -4 }, { 2246, 10, -4 }, { -19896, 10, -4 }, { -2318, 10, -4 }, { 3568, 10, -4 }, { -4096, 10, -4 }, { -3924, 10, -4 }, { -657, 10, -4 }, { 6109, 10, -4 }, { -3653, 10, -4 }, { 31, 10, -2 }, { 73, 10, -2 }, { -9254, 10, -4 }, { -6503, 10, -4 }, { 30445, 10, -4 }, { -37255, 10, -4 } }, z { { -2653, 10, -4 }, { 416, 10, -3 }, { 11455, 10, -4 }, { -1051, 10, -3 }, { -4268, 10, -4 }, { -2442, 10, -4 }, { 3944, 10, -4 }, { -13517, 10, -4 }, { 10222, 10, -4 }, { -453, 10, -4 }, { 857, 10, -4 }, { -11847, 10, -4 }, { 11892, 10, -4 }, { 519, 10, -4 }, { 2642, 10, -4 }, { -1491, 10, -3 }, { 2212, 10, -4 }, { 14678, 10, -4 }, { -23449, 10, -4 }, { 18924, 10, -4 }, { -20525, 10, -4 }, { 21838, 10, -4 }, { 1635, 10, -4 }, { -4801, 10, -4 }, { 12502, 10, -4 }, { -136, 10, -4 }, { 9342, 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 "00BD964B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 328847, 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 { 35641, 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 { "1 1 18263639726903906356", "10980938 120 18413111675379561729", "11031198 65 18262523709484969701", "12202030 40 17386590001837386123", "12326174 3 18409168805333776814", "12423570 1 14579789922869260988", "13538477 17 17489021669106656613", "13760787 19 18129946797148088599", "14817 1 13003061772952713446", "15219456 202 17967805059551767597", "15279307 12 18129943510965487287", "15375462 6 18410012165423561141", "15775835 57 18200599236183760029", "15852999 172 17750514155679835243", "16945 1 18410000053035277861", "17841504 4 18335984151626556019", "19049666 15 17968649407299166709", "19765921 60 17699845421472266457", "19786989 88 18188481497106261141", "20361792 2 18124308316072693270", "20559304 39 18202848738221259089", "20645476 183 17917430986228568005", "20645477 70 18411698790548827095", "20871998 22 18125724487260245790", "21296965 67 18121493562015653691", "21524375 3 18195526132609208652", "2255824 54 18341054111269138004", "22802520 49 17896586306991989269", "23388829 49 18272360932865733264", "23493267 7 17345493624703863759", "23558518 356 17474101481091280020", "23598291 2 18058469624505420873", "23728640 28 16029002855625900154", "2748010 2 17908687454752488102", "298252 57 16915676979885361948", "3060560 45 18338800146966171588", "31174 14 18334013869913535623", "3286 77 18041277660836024275", "528862 383 18413107272916582207", "7364860 26 18413393137275866876", "77492 1 17846779628480714965", "81228 2 17403163803864834616", "81539 233 18334859475590376532", "8272917 22 18340778091359666665", "9981440 41 16192816405010694552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28522, 10, -2 }, { 512, 10, -2 }, { 252, 10, -2 }, { 117, 10, -2 }, { 466, 10, -2 }, { 37, 10, -2 }, { -8, 10, -2 }, { 21, 10, -2 }, { 36, 10, -2 }, { -343, 10, -2 }, { 27, 10, -2 }, { 37, 10, -2 }, { 26, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 592523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 13, 4, 12, 15, 5, 14, 16, 3, 6, 8, 11, 9, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 0.66", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.66", "15 0.14", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "26 0.5", "27 0.5", "3 -0.65", "4 -0.57", "5 0.2", "6 -0.14", "7 0.06", "8 -0.15", "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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 10 anion", "3 3 4 14 anion", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 15, 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 1 } } }