PC-Compounds ::= { { id { id cid 70455367 }, 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, 57 }, element { o, o, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 23, 57, 23, 4, 5, 24, 25, 6, 26, 27, 7, 28, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 15, 36, 37, 17, 18, 12, 13, 38, 39, 14, 40, 41, 16, 42, 43, 19, 20, 21, 44, 45, 22, 46, 47, 19, 48, 20, 49, 50, 51, 52, 53, 54, 23, 55, 56 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 57 }, conformers { { x { { 96038, 10, -4 }, { 75583, 10, -4 }, { -5075, 10, -3 }, { -43582, 10, -4 }, { -66004, 10, -4 }, { -28316, 10, -4 }, { -72663, 10, -4 }, { -21228, 10, -4 }, { -87907, 10, -4 }, { -6185, 10, -4 }, { 41937, 10, -4 }, { 36513, 10, -4 }, { 57225, 10, -4 }, { 21639, 10, -4 }, { -95086, 10, -4 }, { 62169, 10, -4 }, { 1087, 10, -4 }, { 454, 10, -4 }, { 14998, 10, -4 }, { 14365, 10, -4 }, { -110195, 10, -4 }, { 77398, 10, -4 }, { 8251, 10, -3 }, { -47658, 10, -4 }, { -47497, 10, -4 }, { -47005, 10, -4 }, { -46446, 10, -4 }, { -6935, 10, -3 }, { -69094, 10, -4 }, { -25463, 10, -4 }, { -24871, 10, -4 }, { -6977, 10, -3 }, { -6913, 10, -3 }, { -24679, 10, -4 }, { -24207, 10, -4 }, { -91412, 10, -4 }, { -90721, 10, -4 }, { 38089, 10, -4 }, { 37875, 10, -4 }, { 40729, 10, -4 }, { 40326, 10, -4 }, { 61341, 10, -4 }, { 61082, 10, -4 }, { -91313, 10, -4 }, { -927, 10, -2 }, { 57599, 10, -4 }, { 588, 10, -2 }, { -3977, 10, -4 }, { -5106, 10, -4 }, { 20549, 10, -4 }, { 1942, 10, -3 }, { -112945, 10, -4 }, { -11479, 10, -3 }, { -114388, 10, -4 }, { 80694, 10, -4 }, { 82006, 10, -4 }, { 99417, 10, -4 } }, y { { 26357, 10, -4 }, { 36035, 10, -4 }, { 2778, 10, -4 }, { -10759, 10, -4 }, { 1562, 10, -4 }, { -9542, 10, -4 }, { 15345, 10, -4 }, { -23139, 10, -4 }, { 14109, 10, -4 }, { -22166, 10, -4 }, { -4907, 10, -4 }, { -19309, 10, -4 }, { -3696, 10, -4 }, { -20309, 10, -4 }, { 2762, 10, -3 }, { 10806, 10, -4 }, { -21242, 10, -4 }, { -22161, 10, -4 }, { -20313, 10, -4 }, { -21231, 10, -4 }, { 26454, 10, -4 }, { 11736, 10, -4 }, { 25972, 10, -4 }, { 8601, 10, -4 }, { 8401, 10, -4 }, { -16768, 10, -4 }, { -16204, 10, -4 }, { -3894, 10, -4 }, { -4294, 10, -4 }, { -414, 10, -3 }, { -3431, 10, -4 }, { 21109, 10, -4 }, { 20898, 10, -4 }, { -29279, 10, -4 }, { -28634, 10, -4 }, { 8296, 10, -4 }, { 8462, 10, -4 }, { -4, 10, -3 }, { 781, 10, -4 }, { -24315, 10, -4 }, { -24982, 10, -4 }, { -8766, 10, -4 }, { -899, 10, -3 }, { 33647, 10, -4 }, { 33091, 10, -4 }, { 1604, 10, -3 }, { 16014, 10, -4 }, { -21206, 10, -4 }, { -22845, 10, -4 }, { -1957, 10, -3 }, { -21209, 10, -4 }, { 21393, 10, -4 }, { 36387, 10, -4 }, { 20777, 10, -4 }, { 6793, 10, -4 }, { 6688, 10, -4 }, { 35562, 10, -4 } }, z { { 1665, 10, -4 }, { -144, 10, -4 }, { 933, 10, -4 }, { 1129, 10, -4 }, { 76, 10, -3 }, { 55, 10, -3 }, { 331, 10, -4 }, { 863, 10, -4 }, { -231, 10, -4 }, { 429, 10, -4 }, { -1479, 10, -4 }, { -796, 10, -4 }, { -1308, 10, -4 }, { -373, 10, -4 }, { -37, 10, -3 }, { -981, 10, -4 }, { 12296, 10, -4 }, { -1184, 10, -3 }, { 11895, 10, -4 }, { -12239, 10, -4 }, { -1649, 10, -4 }, { 133, 10, -4 }, { 425, 10, -4 }, { 9701, 10, -4 }, { -7909, 10, -4 }, { -7386, 10, -4 }, { 10211, 10, -4 }, { 9664, 10, -4 }, { -7982, 10, -4 }, { -8567, 10, -4 }, { 8989, 10, -4 }, { 92, 10, -2 }, { -8441, 10, -4 }, { -7559, 10, -4 }, { 9889, 10, -4 }, { 8388, 10, -4 }, { -9207, 10, -4 }, { -10535, 10, -4 }, { 699, 10, -3 }, { 8022, 10, -4 }, { -9389, 10, -4 }, { -10119, 10, -4 }, { 7492, 10, -4 }, { -8718, 10, -4 }, { 8828, 10, -4 }, { 7511, 10, -4 }, { -10029, 10, -4 }, { 21912, 10, -4 }, { -21152, 10, -4 }, { 2121, 10, -3 }, { -2186, 10, -3 }, { -10957, 10, -4 }, { -168, 10, -3 }, { 6717, 10, -4 }, { 9341, 10, -4 }, { -8432, 10, -4 }, { 1969, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433104700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2148, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "11135609 201 18260543390981549839", "11421887 21 18201729418463504512", "11607047 141 17823410497239908730", "13383665 225 16127823938381296561", "13530399 1 18199473169892181441", "14251920 17 18410292507320183373", "14359421 15 12103851137694466997", "14617042 71 18410858742206531561", "15510800 12 10087645939671602516", "15840311 113 18334861576014221702", "1768 4 18412554206632202547", "20609170 45 18338530660835776892", "20721686 146 18341897420188197260", "20771845 171 17131556011979991254", "20982279 24 12031497853192289653", "21130990 3 8646776603405286624", "21130991 4 10015584990958455949", "21304304 249 9511455632826441633", "21307412 95 12895067453299422847", "21360443 89 10015594887781482756", "21585482 111 18410013264951292500", "21792965 326 17989212495790942025", "23523787 8 16128655267101945462", "23523788 1 12901813983701883466", "23524908 199 17846507994339794622", "24771293 8 18260266373911822207", "270888 7 18411138065277889926", "33532 11 8862648106890730195", "3711267 37 18342470222654748577", "406291 66 9079117752147718597", "5372103 7 18343866619058047948", "54039377 194 9367347041741146521", "5718773 13 9223237342833974250", "57828716 42 9007059072918011800", "57828716 57 13263498295780222520", "6327066 14 18343866645213259502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 3576, 10, -2 }, { 421, 10, -2 }, { 87, 10, -2 }, { 3725, 10, -2 }, { 246, 10, -2 }, { 0, 10, 0 }, { 5866, 10, -2 }, { 44, 10, -2 }, { -412, 10, -2 }, { 1, 10, -2 }, { -2, 10, -1 }, { -55, 10, -2 }, { 52, 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 { 894437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 54, 38, 3, 28, 46, 114, 29, 6, 41, 17, 92, 68, 26, 102, 113, 2, 31, 61, 48, 76, 42, 59, 14, 63, 33, 87, 40, 65, 25, 10, 105, 93, 55, 100, 112, 44, 52, 101, 45, 97, 110, 79, 67, 106, 58, 20, 50, 77, 49, 108, 30, 107, 82, 95, 74, 57, 72, 80, 43, 39, 73, 94, 89, 71, 12, 21, 84, 88, 53, 78, 27, 32, 90, 75, 86, 60, 36, 18, 9, 104, 98, 103, 51, 13, 8, 91, 81, 70, 109, 19, 35, 69, 83, 11, 4, 66, 23, 22, 62, 111, 37, 99, 5, 7, 85, 96, 47, 56, 24, 64, 34, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 -0.14", "12 0.14", "14 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.06", "23 0.66", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "57 0.5", "8 0.14" } }, { 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 { 14, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "3 1 2 23 anion", "5 11 12 13 16 22 hydrophobe", "6 10 14 17 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }