PC-Compound ::= { id { id cid 10868174 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 13, 3, 33, 4, 5, 6, 10, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 9, 25, 26, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 15, 16, 34, 17, 35, 17, 36, 37 }, order { single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 3, bottom 10, below 18, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 3264, 10, -4 }, { -24974, 10, -4 }, { -18312, 10, -4 }, { -3322, 10, -4 }, { -21181, 10, -4 }, { -23611, 10, -4 }, { -35947, 10, -4 }, { -38373, 10, -4 }, { -40974, 10, -4 }, { 1814, 10, -4 }, { 16619, 10, -4 }, { 23898, 10, -4 }, { 16923, 10, -4 }, { 3788, 10, -3 }, { 23817, 10, -4 }, { 44755, 10, -4 }, { 37724, 10, -4 }, { -1466, 10, -4 }, { -18768, 10, -4 }, { -15212, 10, -4 }, { -17876, 10, -4 }, { -22496, 10, -4 }, { -41964, 10, -4 }, { -37354, 10, -4 }, { -41487, 10, -4 }, { -44515, 10, -4 }, { -35986, 10, -4 }, { -51708, 10, -4 }, { 966, 10, -4 }, { -3622, 10, -4 }, { 20876, 10, -4 }, { 1785, 10, -3 }, { -23254, 10, -4 }, { 43489, 10, -4 }, { 18414, 10, -4 }, { 55591, 10, -4 }, { 43077, 10, -4 } }, y { { -5769, 10, -4 }, { 16495, 10, -4 }, { 4355, 10, -4 }, { 6418, 10, -4 }, { 1598, 10, -4 }, { -707, 10, -3 }, { -1447, 10, -4 }, { -10064, 10, -4 }, { -12829, 10, -4 }, { 18268, 10, -4 }, { 2031, 10, -3 }, { 7178, 10, -4 }, { -4945, 10, -4 }, { 696, 10, -3 }, { -17089, 10, -4 }, { -5177, 10, -4 }, { -17192, 10, -4 }, { 8259, 10, -4 }, { 10301, 10, -4 }, { -6844, 10, -4 }, { -16262, 10, -4 }, { -4485, 10, -4 }, { 7536, 10, -4 }, { -4079, 10, -4 }, { -18717, 10, -4 }, { -1588, 10, -4 }, { -2216, 10, -3 }, { -14304, 10, -4 }, { 16307, 10, -4 }, { 27518, 10, -4 }, { 27233, 10, -4 }, { 24763, 10, -4 }, { 18184, 10, -4 }, { 16259, 10, -4 }, { -26506, 10, -4 }, { -5257, 10, -4 }, { -26637, 10, -4 } }, z { { -1492, 10, -4 }, { -6622, 10, -4 }, { -3024, 10, -4 }, { -5272, 10, -4 }, { 11816, 10, -4 }, { -11841, 10, -4 }, { 14406, 10, -4 }, { -9187, 10, -4 }, { 5586, 10, -4 }, { 2885, 10, -4 }, { -66, 10, -4 }, { 239, 10, -4 }, { -594, 10, -4 }, { 1102, 10, -4 }, { -158, 10, -4 }, { 1405, 10, -4 }, { 817, 10, -4 }, { -15952, 10, -4 }, { 18012, 10, -4 }, { 15471, 10, -4 }, { -10129, 10, -4 }, { -22444, 10, -4 }, { 12563, 10, -4 }, { 24953, 10, -4 }, { -15149, 10, -4 }, { -12465, 10, -4 }, { 8481, 10, -4 }, { 7229, 10, -4 }, { 13637, 10, -4 }, { 698, 10, -4 }, { 7291, 10, -4 }, { -10013, 10, -4 }, { -16043, 10, -4 }, { 1602, 10, -4 }, { -639, 10, -4 }, { 2126, 10, -4 }, { 1097, 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 "00A5D5CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 438415, 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 { 30476, 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 { "11132069 177 18201709622990086402", "11543360 7 15502385529894810854", "11578080 2 17559082498489735321", "11615757 297 18202002144200572410", "11796584 16 16588292857403530690", "11806522 49 18409163346303886022", "12032990 46 18409451354221161982", "12236239 1 17846501465234986827", "12251169 10 18131637793959146383", "12553582 1 18413671305491815118", "13140716 1 18051127296529991936", "13296908 3 18336262349516820068", "13544653 18 18334859398491825206", "13581323 91 16630527349193383477", "13583140 156 14117511013236791351", "13693222 15 18411702088508521831", "13705890 14 17313106350013719726", "14144814 61 18343299266858002622", "14251717 144 18410571824999451958", "14252887 29 18059579066435117286", "14386348 63 17749111118797815707", "14787075 74 18335144245376520472", "15196674 1 18410853231609899404", "15309172 13 18131070415683693438", "15375462 189 18272936041681600640", "16945 1 18336547234650370372", "1813 80 18339378387182326556", "19050596 39 18131637798153991091", "19422 9 18131354124016770686", "19433438 48 18131627876668884195", "19862831 5 12757149082234128158", "200 152 18201148927962963551", "20279233 1 17603584136011084250", "20281475 54 18336271240257391303", "20300324 65 13118005513231835951", "20645477 70 18262507203962139239", "20871999 31 15647055971252899295", "21267235 1 18412549803805868710", "21501925 9 18410568496557806288", "221490 88 18335140937877279402", "22445834 79 18201441410650735795", "2255824 54 18269278044085385236", "22646028 28 18343018895540271935", "23402539 116 18262232227803846538", "23559900 14 16732975432223428320", "26918003 58 18260828198066801331", "2748010 2 18195799683619197700", "2871803 45 18259697895792320655", "474 4 17770489043736463136", "4921388 177 16153716414195117641", "5104073 3 18338792317578135208", "77492 1 17774727557865629693", "83771 10 18411419509624937424", "9709674 26 18261114088259602515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 84, 10, -1 }, { 187, 10, -2 }, { 102, 10, -2 }, { 4, 10, -1 }, { 31, 10, -2 }, { 11, 10, -2 }, { -341, 10, -2 }, { 87, 10, -2 }, { 84, 10, -2 }, { -7, 10, -2 }, { -116, 10, -2 }, { -7, 10, -2 }, { -8, 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 { 722957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1857, 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, 11, 12, 8, 4, 10, 13, 9, 2, 6, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 -0.36", "11 0.14", "12 -0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.68", "3 0.28", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 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 { 3, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "6 1 4 10 11 12 13 rings", "6 12 13 14 15 16 17 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 17, 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 1 } }