PC-Compounds ::= { { id { id cid 54724363 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { o, o, o, o, c, c, c, c, c, c, c, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 41, 9, 18, 25, 18, 8, 9, 11, 7, 9, 13, 10, 14, 10, 18, 12, 27, 16, 17, 22, 28, 23, 29, 19, 20, 21, 20, 30, 21, 31, 24, 32, 33, 34, 35, 23, 36, 37, 38, 39, 40, 26, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 8, lbottom 9, right 11, rtop 12, rbottom 27, parity same, type planar } }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 17823, 10, -4 }, { 23869, 10, -4 }, { -9707, 10, -4 }, { -12225, 10, -4 }, { 8506, 10, -4 }, { 33707, 10, -4 }, { 31757, 10, -4 }, { 7266, 10, -4 }, { 22112, 10, -4 }, { 18129, 10, -4 }, { -1757, 10, -4 }, { -15965, 10, -4 }, { 46629, 10, -4 }, { 43127, 10, -4 }, { -4294, 10, -3 }, { -22033, 10, -4 }, { -23385, 10, -4 }, { -6074, 10, -4 }, { -57362, 10, -4 }, { -35521, 10, -4 }, { -36872, 10, -4 }, { 57736, 10, -4 }, { 55989, 10, -4 }, { -59475, 10, -4 }, { -22526, 10, -4 }, { -20805, 10, -4 }, { -153, 10, -4 }, { 48232, 10, -4 }, { 42222, 10, -4 }, { -1638, 10, -3 }, { -18808, 10, -4 }, { -61843, 10, -4 }, { -62839, 10, -4 }, { -40126, 10, -4 }, { -42543, 10, -4 }, { 67733, 10, -4 }, { 64631, 10, -4 }, { -54376, 10, -4 }, { -70147, 10, -4 }, { -55635, 10, -4 }, { 8589, 10, -4 }, { -29543, 10, -4 }, { -26614, 10, -4 }, { -13755, 10, -4 }, { -16718, 10, -4 }, { -30375, 10, -4 } }, y { { 25693, 10, -4 }, { -2776, 10, -3 }, { 14644, 10, -4 }, { 11368, 10, -4 }, { -10086, 10, -4 }, { -7218, 10, -4 }, { 6332, 10, -4 }, { 4199, 10, -4 }, { -16095, 10, -4 }, { 1205, 10, -3 }, { -18722, 10, -4 }, { -15281, 10, -4 }, { -12633, 10, -4 }, { 14273, 10, -4 }, { -8724, 10, -4 }, { -15841, 10, -4 }, { -11439, 10, -4 }, { 10452, 10, -4 }, { -5228, 10, -4 }, { -12564, 10, -4 }, { -8161, 10, -4 }, { -4569, 10, -4 }, { 8869, 10, -4 }, { 9614, 10, -4 }, { 20979, 10, -4 }, { 35848, 10, -4 }, { -29308, 10, -4 }, { -23115, 10, -4 }, { 24831, 10, -4 }, { -18817, 10, -4 }, { -10994, 10, -4 }, { -11169, 10, -4 }, { -7986, 10, -4 }, { -1302, 10, -3 }, { -5177, 10, -4 }, { -8769, 10, -4 }, { 15186, 10, -4 }, { 12634, 10, -4 }, { 11754, 10, -4 }, { 15816, 10, -4 }, { 28697, 10, -4 }, { 1698, 10, -3 }, { 19163, 10, -4 }, { 40064, 10, -4 }, { 37864, 10, -4 }, { 41056, 10, -4 } }, z { { -4881, 10, -4 }, { 674, 10, -3 }, { 10219, 10, -4 }, { -12561, 10, -4 }, { 1569, 10, -4 }, { 946, 10, -4 }, { -2149, 10, -4 }, { -1137, 10, -4 }, { 3414, 10, -4 }, { -2789, 10, -4 }, { 2396, 10, -4 }, { 947, 10, -4 }, { 1711, 10, -4 }, { -4487, 10, -4 }, { -1808, 10, -4 }, { -11602, 10, -4 }, { 12116, 10, -4 }, { -2127, 10, -4 }, { -3283, 10, -4 }, { -12978, 10, -4 }, { 1074, 10, -3 }, { -636, 10, -4 }, { -374, 10, -3 }, { -6164, 10, -4 }, { 10905, 10, -4 }, { 8639, 10, -4 }, { 4318, 10, -4 }, { 4093, 10, -4 }, { -694, 10, -3 }, { -204, 10, -2 }, { 2197, 10, -3 }, { -11346, 10, -4 }, { 5816, 10, -4 }, { -22811, 10, -4 }, { 19518, 10, -4 }, { -53, 10, -4 }, { -5584, 10, -4 }, { -15374, 10, -4 }, { -7317, 10, -4 }, { 2005, 10, -4 }, { -5009, 10, -4 }, { 3542, 10, -4 }, { 20893, 10, -4 }, { 15881, 10, -4 }, { -1316, 10, -4 }, { 9599, 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 "0343070B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 827124, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35542, 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 { "10906281 52 18338252508407545351", "11135609 187 18189056567895976100", "11578080 2 17559934628564407025", "12011746 2 18408045113029808718", "12107183 9 17690845562501043082", "12166972 35 18115871970122738341", "12236239 1 18130788988310500871", "12788726 201 18272650104503018521", "13140716 1 18120660394638189330", "14294032 229 16844745119368410545", "14464042 87 18342740710729965249", "14790565 3 18408326587705930085", "15183329 4 18334287652930652453", "15196674 1 18335420217951862406", "15420108 30 17836654023842624953", "16752209 62 18343580720233269850", "17349148 13 18260263062349507682", "19489759 90 15626231225407745783", "200 152 18413105086693774030", "20511986 3 18129930273638786951", "21236236 1 18340208500949209264", "21267235 1 18409455773953902390", "21279426 13 18261388888951951127", "21857420 4 12993519519298494837", "23402539 116 18273212032064293167", "23559900 14 18339356482464468985", "23569914 152 17404849359232476430", "25147074 1 18263363595156668898", "2871803 45 18260829298153552202", "335352 9 18335420192641059886", "34934 24 18408881862537274339", "350125 39 18410573976762411848", "5171179 24 17702930544179687937", "5283173 99 18187920630507936413", "59755656 215 18410016516230875862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51159, 10, -2 }, { 1185, 10, -2 }, { 284, 10, -2 }, { 105, 10, -2 }, { 187, 10, -2 }, { 167, 10, -2 }, { 1, 10, -2 }, { -37, 10, -2 }, { -182, 10, -2 }, { -6, 10, -1 }, { 57, 10, -2 }, { -87, 10, -2 }, { 1, 10, -2 }, { -101, 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 { 11197, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2, 3, 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 { "34", "1 -0.53", "10 0.05", "11 -0.18", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.71", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "41 0.45", "5 0.01", "6 0.09", "7 0.03", "8 0.01", "9 0.47" } }, { 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 { 5, 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 donor", "1 2 acceptor", "1 24 hydrophobe", "1 4 acceptor", "6 12 15 16 17 20 21 rings", "6 5 6 7 8 9 10 rings", "6 6 7 13 14 22 23 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }