PC-Compounds ::= { { id { id cid 71329 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, s, o, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 5, 9, 28, 6, 7, 10, 29, 15, 22, 11, 13, 16, 19, 45, 23, 50, 12, 30, 31, 14, 32, 33, 15, 34, 35, 17, 18, 36, 37, 38, 39, 40, 20, 41, 21, 42, 20, 21, 43, 44, 24, 25, 26, 27, 26, 46, 27, 47, 48, 49, 51, 52, 53, 54, 55, 56 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 7787, 10, -4 }, { 53516, 10, -4 }, { -1008, 10, -3 }, { 16158, 10, -4 }, { 5537, 10, -4 }, { 67661, 10, -4 }, { 45908, 10, -4 }, { -38293, 10, -4 }, { -7133, 10, -4 }, { 45779, 10, -4 }, { -44984, 10, -4 }, { -50071, 10, -4 }, { -29441, 10, -4 }, { -38768, 10, -4 }, { -16384, 10, -4 }, { -48138, 10, -4 }, { -32257, 10, -4 }, { -34815, 10, -4 }, { -17842, 10, -4 }, { -21794, 10, -4 }, { -24352, 10, -4 }, { 362, 10, -3 }, { 31507, 10, -4 }, { 1065, 10, -3 }, { 10534, 10, -4 }, { 24593, 10, -4 }, { 24477, 10, -4 }, { 14684, 10, -4 }, { 51939, 10, -4 }, { -38206, 10, -4 }, { -53317, 10, -4 }, { -55241, 10, -4 }, { -57643, 10, -4 }, { -34266, 10, -4 }, { -26865, 10, -4 }, { -10261, 10, -4 }, { -17877, 10, -4 }, { -54596, 10, -4 }, { -54497, 10, -4 }, { -43106, 10, -4 }, { -35224, 10, -4 }, { -39853, 10, -4 }, { -16778, 10, -4 }, { -21481, 10, -4 }, { -6258, 10, -4 }, { 5313, 10, -4 }, { 5448, 10, -4 }, { 29964, 10, -4 }, { 29724, 10, -4 }, { 5011, 10, -3 }, { 24719, 10, -4 }, { 847, 10, -3 }, { 15226, 10, -4 }, { 5715, 10, -3 }, { 41401, 10, -4 }, { 56581, 10, -4 } }, y { { -29475, 10, -4 }, { 3437, 10, -4 }, { 17306, 10, -4 }, { -40731, 10, -4 }, { -18583, 10, -4 }, { 6531, 10, -4 }, { 22, 10, -4 }, { 19743, 10, -4 }, { -35559, 10, -4 }, { 16008, 10, -4 }, { 15804, 10, -4 }, { 1408, 10, -4 }, { 31141, 10, -4 }, { -8335, 10, -4 }, { 26576, 10, -4 }, { 22978, 10, -4 }, { -14009, 10, -4 }, { -11666, 10, -4 }, { -26343, 10, -4 }, { -23013, 10, -4 }, { -20669, 10, -4 }, { 16998, 10, -4 }, { 16345, 10, -4 }, { 13513, 10, -4 }, { 20157, 10, -4 }, { 13186, 10, -4 }, { 19829, 10, -4 }, { -22605, 10, -4 }, { -9995, 10, -4 }, { 16342, 10, -4 }, { 22557, 10, -4 }, { -1102, 10, -4 }, { 171, 10, -4 }, { 3886, 10, -3 }, { 358, 10, -2 }, { 35591, 10, -4 }, { 21919, 10, -4 }, { 14457, 10, -4 }, { 3144, 10, -3 }, { 25539, 10, -4 }, { -11471, 10, -4 }, { -7425, 10, -4 }, { -27355, 10, -4 }, { -23268, 10, -4 }, { -42647, 10, -4 }, { 11048, 10, -4 }, { 22666, 10, -4 }, { 10438, 10, -4 }, { 22378, 10, -4 }, { 18253, 10, -4 }, { -18997, 10, -4 }, { -14288, 10, -4 }, { -30423, 10, -4 }, { -7346, 10, -4 }, { -11964, 10, -4 }, { -18823, 10, -4 } }, z { { -6362, 10, -4 }, { 5875, 10, -4 }, { -3653, 10, -4 }, { -10075, 10, -4 }, { -15658, 10, -4 }, { 6826, 10, -4 }, { 1773, 10, -3 }, { -3593, 10, -4 }, { -278, 10, -4 }, { -2998, 10, -4 }, { 88, 10, -2 }, { 7941, 10, -4 }, { -1222, 10, -4 }, { 5774, 10, -4 }, { 5089, 10, -4 }, { -13912, 10, -4 }, { 16728, 10, -4 }, { -7181, 10, -4 }, { 1771, 10, -4 }, { 14727, 10, -4 }, { -9184, 10, -4 }, { -3495, 10, -4 }, { -3169, 10, -4 }, { -15028, 10, -4 }, { 8201, 10, -4 }, { -14865, 10, -4 }, { 8364, 10, -4 }, { 8527, 10, -4 }, { -568, 10, -3 }, { 17398, 10, -4 }, { 11152, 10, -4 }, { 17297, 10, -4 }, { 112, 10, -4 }, { 4902, 10, -4 }, { -10829, 10, -4 }, { 645, 10, -3 }, { 14883, 10, -4 }, { -16237, 10, -4 }, { -11058, 10, -4 }, { -23309, 10, -4 }, { 2687, 10, -3 }, { -15822, 10, -4 }, { 23337, 10, -4 }, { -19339, 10, -4 }, { 7129, 10, -4 }, { -24165, 10, -4 }, { 17461, 10, -4 }, { -23905, 10, -4 }, { 17535, 10, -4 }, { -12058, 10, -4 }, { 628, 10, -3 }, { 1188, 10, -3 }, { 16126, 10, -4 }, { -14903, 10, -4 }, { -7621, 10, -4 }, { -1227, 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 "000116A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807108, 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 { 50783, 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 { "10939801 23 18191590950951094128", "1100329 8 17475529274191433473", "11014199 57 16755788404076350422", "11112241 14 17560500872609765024", "11513181 2 18200870669479863278", "12156800 1 16623712611038151895", "12422481 6 18261384508480883034", "12633257 1 17773894170727376320", "12788726 201 18192725642529345572", "13122387 1 17761220916717556545", "13402501 40 18411424998930738849", "13642711 20 16773214267565360410", "144659 178 18409737270179070852", "14466204 15 18341894108256838288", "14647877 51 18123756352919980070", "15001296 14 18189053277348997480", "16112460 7 17981338793649092921", "16719943 64 18409729590539622818", "19319366 153 16311079918363729245", "238918 7 18272094906886620526", "3027735 51 18341044229377513127", "3052486 1 18261401031293728934", "3298306 158 18411982416823897133", "338550 245 18334863814018996500", "373842 8 18193553360000097986", "4093350 32 17059221328542971373", "508706 21 18410581716188049511", "5265222 85 18337966704679060516", "59755656 215 18261952942770216717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56022, 10, -2 }, { 1152, 10, -2 }, { 464, 10, -2 }, { 146, 10, -2 }, { 981, 10, -2 }, { 259, 10, -2 }, { -1, 10, -2 }, { -441, 10, -2 }, { -228, 10, -2 }, { -204, 10, -2 }, { 7, 10, -1 }, { -5, 10, -2 }, { 19, 10, -2 }, { 97, 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 { 1128837, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3301, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 16, 12, 8, 11, 14, 4, 6, 15, 3, 18, 21, 29, 27, 33, 28, 32, 26, 2, 19, 31, 5, 25, 23, 30, 10, 20, 13, 24, 17, 9, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.33", "10 -0.76", "11 0.27", "12 0.14", "13 0.27", "14 -0.14", "15 0.28", "16 0.27", "17 -0.15", "18 -0.15", "19 0.2", "2 1.33", "20 -0.15", "21 -0.15", "22 0.08", "23 0.2", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 0.11", "3 -0.36", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.42", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.42", "6 -0.65", "7 -0.65", "8 -0.81", "9 -0.76" } }, { 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 { 11, 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 { "10", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 14 17 18 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }