PC-Compounds ::= { { id { id cid 1733268 }, 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 }, element { cl, cl, s, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 24, 19, 20, 19, 16, 18, 13, 14, 15, 9, 11, 12, 16, 39, 17, 18, 19, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 36, 37, 38, 17, 40, 41, 20, 21, 22, 42, 23, 24, 25, 26, 27, 43, 27, 44, 45 }, order { single, single, single, single, double, double, double, 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, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 20, ltop 3, lbottom 18, right 21, rtop 22, rbottom 42, 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 }, conformers { { x { { -35336, 10, -4 }, { -53901, 10, -4 }, { -21211, 10, -4 }, { 3803, 10, -4 }, { 19074, 10, -4 }, { -7927, 10, -4 }, { 73208, 10, -4 }, { 45588, 10, -4 }, { 35422, 10, -4 }, { -24, 10, -3 }, { 557, 10, -2 }, { 51625, 10, -4 }, { 67134, 10, -4 }, { 63061, 10, -4 }, { 84093, 10, -4 }, { 22504, 10, -4 }, { 12892, 10, -4 }, { -9597, 10, -4 }, { -4679, 10, -4 }, { -22223, 10, -4 }, { -32854, 10, -4 }, { -45662, 10, -4 }, { -47525, 10, -4 }, { -55708, 10, -4 }, { -59638, 10, -4 }, { -6782, 10, -3 }, { -69785, 10, -4 }, { 59731, 10, -4 }, { 51147, 10, -4 }, { 44062, 10, -4 }, { 55382, 10, -4 }, { 63369, 10, -4 }, { 74673, 10, -4 }, { 67588, 10, -4 }, { 59037, 10, -4 }, { 88891, 10, -4 }, { 91857, 10, -4 }, { 80632, 10, -4 }, { 37769, 10, -4 }, { 12696, 10, -4 }, { 16348, 10, -4 }, { -32554, 10, -4 }, { -61341, 10, -4 }, { -75837, 10, -4 }, { -79216, 10, -4 } }, y { { -29601, 10, -4 }, { 21912, 10, -4 }, { 5914, 10, -4 }, { 1599, 10, -3 }, { -5681, 10, -4 }, { 8684, 10, -4 }, { -7466, 10, -4 }, { 379, 10, -4 }, { 9729, 10, -4 }, { 12804, 10, -4 }, { 4285, 10, -4 }, { -1167, 10, -4 }, { -5914, 10, -4 }, { -11363, 10, -4 }, { -17215, 10, -4 }, { 5724, 10, -4 }, { 17413, 10, -4 }, { 8772, 10, -4 }, { 11988, 10, -4 }, { 4501, 10, -4 }, { 174, 10, -4 }, { -4202, 10, -4 }, { -17592, 10, -4 }, { 512, 10, -3 }, { -21731, 10, -4 }, { 983, 10, -4 }, { -12442, 10, -4 }, { 14263, 10, -4 }, { 4789, 10, -4 }, { -469, 10, -3 }, { 8454, 10, -4 }, { -15536, 10, -4 }, { -2369, 10, -4 }, { -11846, 10, -4 }, { -21335, 10, -4 }, { -18003, 10, -4 }, { -14032, 10, -4 }, { -27185, 10, -4 }, { 19337, 10, -4 }, { 21819, 10, -4 }, { 2512, 10, -3 }, { -38, 10, -3 }, { -32152, 10, -4 }, { 8084, 10, -4 }, { -15663, 10, -4 } }, z { { -3407, 10, -4 }, { -5521, 10, -4 }, { 14006, 10, -4 }, { 27338, 10, -4 }, { -6728, 10, -4 }, { -21659, 10, -4 }, { 1829, 10, -4 }, { -1186, 10, -4 }, { -772, 10, -4 }, { 201, 10, -4 }, { -11057, 10, -4 }, { 12085, 10, -4 }, { -11449, 10, -4 }, { 11699, 10, -4 }, { 1448, 10, -4 }, { -3701, 10, -4 }, { -3231, 10, -4 }, { -9534, 10, -4 }, { 13505, 10, -4 }, { -3057, 10, -4 }, { -9853, 10, -4 }, { -3997, 10, -4 }, { -808, 10, -4 }, { -1737, 10, -4 }, { 4736, 10, -4 }, { 3808, 10, -4 }, { 7043, 10, -4 }, { -8826, 10, -4 }, { -21027, 10, -4 }, { 19211, 10, -4 }, { 15842, 10, -4 }, { -15183, 10, -4 }, { -18583, 10, -4 }, { 21677, 10, -4 }, { 945, 10, -3 }, { 11266, 10, -4 }, { -5596, 10, -4 }, { -1509, 10, -4 }, { 1546, 10, -4 }, { -13267, 10, -4 }, { 3713, 10, -4 }, { -20715, 10, -4 }, { 7322, 10, -4 }, { 5677, 10, -4 }, { 11361, 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 "001A729400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 569838, 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 { 40597, 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 { "10 15 16702297962902989008", "10299344 5 18040156210309188942", "10670039 82 13912593940378341230", "10674148 151 17894909624784598257", "11297750 10 14258864202777813444", "11456790 92 17631749265804996955", "11524674 6 17846778529233403807", "11646440 116 17131836473338365016", "117089 54 17244719097837155211", "11991303 11 13118292493945456976", "12166972 35 18334017228546741476", "13257819 101 8646503894245376339", "13540713 5 14997941586267055269", "13668630 136 18334858286786554454", "13782708 43 18269832176576280423", "13885169 127 18335701607066260932", "13911987 19 13840258204769961649", "14251752 14 18335137579339525949", "14420673 8 18408887369334103291", "14767858 380 15574709196866549768", "14856354 85 18260550035248464591", "15021287 119 17676496046953783765", "15119646 104 17894910685884107170", "15183329 4 15502371223379795200", "15198563 99 15140949626263284287", "15348495 7 17559950085782302971", "15352257 5 18334294262543001110", "15419008 91 18268409322705186080", "15961568 22 9079126565647905419", "17980427 23 13110960963881806369", "19841028 212 18189331261583673770", "20691028 202 11167353143229830858", "21150785 3 13695588849679681922", "21792934 111 16702302334504905361", "22224240 67 14045741517104893332", "23035841 295 18410013242916935999", "23198884 109 17313106362935765737", "23516275 137 17970362420292543907", "23522609 53 17678483924837255716", "23559900 14 18270112565000384857", "23569943 247 17168974591442457649", "23576562 1 13913180092563201207", "2838139 119 9007059041429051131", "3004659 81 18334015021033245300", "3383291 50 17632579370581180807", "397830 11 17845079847912702994", "4107672 100 18041274370933410557", "465052 167 18411700994056596932", "5104073 3 16127520656758117587", "5265222 85 18266468778790711735", "559249 180 18408602561488683535", "59755656 520 16370729218982373449", "6009941 240 18270962341380626529", "999808 66 17604159211469689419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53542, 10, -2 }, { 2214, 10, -2 }, { 222, 10, -2 }, { 159, 10, -2 }, { 2654, 10, -2 }, { 89, 10, -2 }, { -52, 10, -2 }, { 1254, 10, -2 }, { -1, 10, 0 }, { -246, 10, -2 }, { -37, 10, -2 }, { 64, 10, -2 }, { -73, 10, -2 }, { 47, 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 { 1089231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 12, 6, 11, 5, 10, 18, 14, 13, 19, 9, 17, 4, 8, 3, 2, 15, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.42", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.27", "16 0.57", "17 0.36", "18 0.62", "19 0.58", "2 -0.18", "20 0.12", "21 -0.18", "22 0.03", "23 0.18", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.24", "39 0.37", "4 -0.38", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.57", "7 -0.81", "8 -0.55", "9 -0.42" } }, { 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 { 66, 10, -1 } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 3 10 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 2 } } }