PC-Compounds ::= { { id { id cid 71028542 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 17, 39, 17, 4, 5, 7, 18, 6, 19, 20, 8, 9, 21, 10, 11, 22, 12, 13, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 14, 35, 15, 36, 16, 37, 16, 38, 17 }, order { single, single, double, single, single, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, 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, 38, 39 }, conformers { { x { { 44262, 10, -4 }, { 46779, 10, -4 }, { -17716, 10, -4 }, { -2515, 10, -3 }, { -21714, 10, -4 }, { -2297, 10, -3 }, { -2605, 10, -4 }, { -15211, 10, -4 }, { -3695, 10, -3 }, { -30257, 10, -4 }, { -2776, 10, -3 }, { 4607, 10, -4 }, { 3997, 10, -4 }, { 18422, 10, -4 }, { 17812, 10, -4 }, { 25025, 10, -4 }, { 39429, 10, -4 }, { -20874, 10, -4 }, { -22392, 10, -4 }, { -35947, 10, -4 }, { -1849, 10, -3 }, { -12284, 10, -4 }, { -17899, 10, -4 }, { -18447, 10, -4 }, { -4299, 10, -4 }, { -41127, 10, -4 }, { -39532, 10, -4 }, { -41962, 10, -4 }, { -28351, 10, -4 }, { -2684, 10, -3 }, { -4108, 10, -3 }, { -27276, 10, -4 }, { -21507, 10, -4 }, { -38123, 10, -4 }, { -391, 10, -4 }, { -1425, 10, -4 }, { 2386, 10, -3 }, { 2255, 10, -3 }, { 5398, 10, -3 } }, y { { -1701, 10, -4 }, { -4266, 10, -4 }, { 5349, 10, -4 }, { -59, 10, -2 }, { 19611, 10, -4 }, { -20274, 10, -4 }, { 3332, 10, -4 }, { 30829, 10, -4 }, { 21646, 10, -4 }, { -3073, 10, -3 }, { -21198, 10, -4 }, { 1181, 10, -4 }, { 3637, 10, -4 }, { -662, 10, -4 }, { 1794, 10, -4 }, { -358, 10, -4 }, { -2289, 10, -4 }, { 4908, 10, -4 }, { -5578, 10, -4 }, { -4072, 10, -4 }, { 20849, 10, -4 }, { -22703, 10, -4 }, { 30043, 10, -4 }, { 40665, 10, -4 }, { 30583, 10, -4 }, { 19043, 10, -4 }, { 32091, 10, -4 }, { 15661, 10, -4 }, { -40835, 10, -4 }, { -30329, 10, -4 }, { -29054, 10, -4 }, { -31554, 10, -4 }, { -15291, 10, -4 }, { -17805, 10, -4 }, { 932, 10, -4 }, { 53, 10, -2 }, { -2322, 10, -4 }, { 2108, 10, -4 }, { -3016, 10, -4 } }, z { { -1306, 10, -3 }, { 9385, 10, -4 }, { 1896, 10, -4 }, { -5821, 10, -4 }, { -318, 10, -3 }, { -549, 10, -4 }, { 1301, 10, -4 }, { 502, 10, -3 }, { -288, 10, -3 }, { -9009, 10, -4 }, { 13976, 10, -4 }, { 13045, 10, -4 }, { -10983, 10, -4 }, { 12505, 10, -4 }, { -11522, 10, -4 }, { 222, 10, -4 }, { -346, 10, -4 }, { 12396, 10, -4 }, { -16439, 10, -4 }, { -5485, 10, -4 }, { -13598, 10, -4 }, { -851, 10, -4 }, { 15609, 10, -4 }, { 1439, 10, -4 }, { 4246, 10, -4 }, { 6903, 10, -4 }, { -496, 10, -3 }, { -10544, 10, -4 }, { -5243, 10, -4 }, { -19405, 10, -4 }, { -8937, 10, -4 }, { 17527, 10, -4 }, { 20723, 10, -4 }, { 15005, 10, -4 }, { 2269, 10, -3 }, { -20248, 10, -4 }, { 21768, 10, -4 }, { -21293, 10, -4 }, { -13334, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043BCF3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 435154, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35627, 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 { "10062212 137 17967526853161194386", "11357001 24 18335426768177564803", "11543360 7 18338245950667484100", "12138202 97 18341610352689241469", "12173636 292 18195238915071566197", "12236239 1 17676770890326694757", "12363563 72 18195525024560777175", "12500047 106 18339917104523996908", "12553582 1 18194128640387790383", "12714826 92 18272661167943127219", "13538477 17 18260543394564458009", "13583140 156 17988910155662120394", "13760787 19 18335703798063733406", "14289901 80 18410290346144278400", "15279307 12 18115020780070677443", "15653759 3 18131349721854594978", "15669948 3 18334571322081789353", "15906896 17 18260833670593595211", "16752209 62 18335125502244969439", "16945 1 18340768143735621105", "17539 30 18270104817042432679", "18186145 218 14996290210676203330", "18534176 82 18201436939458243237", "19026448 4 18202562869978158224", "19026448 5 18186520995323605748", "20361792 2 18123471850249769087", "20645476 183 18261671455272451717", "20645477 56 18339362955011734792", "20645477 70 16199585767532172060", "20871999 31 18410567388572425125", "21061003 4 16988570133829536402", "21452121 199 18050279564042265263", "22094290 60 18411985779835998406", "22224240 67 18269846320563392097", "23402539 116 18270106925660833061", "23419403 2 17345174792006667625", "23493267 7 18129945555438225384", "23526113 38 17345472583295161798", "23557571 272 18271802453894470768", "23559900 14 18201154348538894458", "23598288 3 18263098724412611863", "23598294 1 18408316679616960843", "6049 1 17988920115253508048", "633830 44 14333137398950127188", "6992083 37 17967820388058036076", "7615 1 17822302313745548772", "77492 1 17748820800351385224", "81228 2 18410285948198097873", "9709674 26 18200594700714009590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 732, 10, -2 }, { 287, 10, -2 }, { 129, 10, -2 }, { 768, 10, -2 }, { 12, 10, -2 }, { 12, 10, -2 }, { -169, 10, -2 }, { -57, 10, -2 }, { -52, 10, -1 }, { -2, 10, -2 }, { 37, 10, -2 }, { -33, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 681733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1993, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 23, 16, 20, 18, 17, 26, 22, 4, 25, 15, 24, 11, 9, 3, 21, 5, 19, 8, 7, 14, 6, 10, 13, 12, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 -0.65", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 0.63", "2 -0.57", "3 0.14", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "7 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "3 1 2 17 anion", "3 5 8 9 hydrophobe", "3 6 10 11 hydrophobe", "4 3 4 5 6 hydrophobe", "6 7 12 13 14 15 16 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 3 } } }