PC-Compounds ::= { { id { id cid 17583831 }, 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 }, element { s, s, f, f, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 16, 16, 16, 17, 17, 17, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 13, 18, 18, 26, 26, 26, 15, 19, 14, 15, 16, 12, 17, 18, 12, 14, 19, 22, 39, 13, 15, 20, 19, 29, 30, 21, 31, 32, 33, 34, 35, 36, 37, 38, 23, 24, 25, 26, 27, 40, 28, 41, 28, 42, 43 }, order { single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -44252, 10, -4 }, { -72916, 10, -4 }, { 6428, 10, -3 }, { 46077, 10, -4 }, { 45557, 10, -4 }, { -14079, 10, -4 }, { 542, 10, -3 }, { -12184, 10, -4 }, { -51974, 10, -4 }, { -31445, 10, -4 }, { 23981, 10, -4 }, { -38424, 10, -4 }, { -33136, 10, -4 }, { -1884, 10, -3 }, { -18947, 10, -4 }, { 2037, 10, -4 }, { -5933, 10, -3 }, { -57326, 10, -4 }, { 10435, 10, -4 }, { -10817, 10, -4 }, { -58892, 10, -4 }, { 34955, 10, -4 }, { 48059, 10, -4 }, { 32533, 10, -4 }, { 58742, 10, -4 }, { 50951, 10, -4 }, { 43216, 10, -4 }, { 56319, 10, -4 }, { 4153, 10, -4 }, { 4954, 10, -4 }, { -69765, 10, -4 }, { -55361, 10, -4 }, { -1836, 10, -4 }, { -16824, 10, -4 }, { -8005, 10, -4 }, { -64606, 10, -4 }, { -63133, 10, -4 }, { -48608, 10, -4 }, { 26371, 10, -4 }, { 22723, 10, -4 }, { 69028, 10, -4 }, { 41346, 10, -4 }, { 64635, 10, -4 } }, y { { -6378, 10, -4 }, { 188, 10, -3 }, { -15625, 10, -4 }, { -16426, 10, -4 }, { -21492, 10, -4 }, { -13361, 10, -4 }, { 11652, 10, -4 }, { -8104, 10, -4 }, { 1357, 10, -4 }, { -452, 10, -4 }, { -2401, 10, -4 }, { -1675, 10, -4 }, { -5835, 10, -4 }, { -3633, 10, -4 }, { -9529, 10, -4 }, { -11455, 10, -4 }, { 6066, 10, -4 }, { -547, 10, -4 }, { 771, 10, -4 }, { -2394, 10, -4 }, { 21165, 10, -4 }, { 6212, 10, -4 }, { 1516, 10, -4 }, { 19553, 10, -4 }, { 1016, 10, -3 }, { -12722, 10, -4 }, { 28197, 10, -4 }, { 235, 10, -2 }, { -19126, 10, -4 }, { -15482, 10, -4 }, { 2846, 10, -4 }, { 1381, 10, -4 }, { 3617, 10, -4 }, { 2443, 10, -4 }, { -1234, 10, -3 }, { 24496, 10, -4 }, { 25966, 10, -4 }, { 24755, 10, -4 }, { -12005, 10, -4 }, { 23988, 10, -4 }, { 6721, 10, -4 }, { 38588, 10, -4 }, { 30232, 10, -4 } }, z { { -21248, 10, -4 }, { -16002, 10, -4 }, { 3061, 10, -4 }, { 14828, 10, -4 }, { -6313, 10, -4 }, { -19843, 10, -4 }, { -2504, 10, -4 }, { 2995, 10, -4 }, { 2237, 10, -4 }, { 14969, 10, -4 }, { 634, 10, -4 }, { 3278, 10, -4 }, { -8242, 10, -4 }, { 14494, 10, -4 }, { -9251, 10, -4 }, { 3354, 10, -4 }, { 1394, 10, -3 }, { -10585, 10, -4 }, { 127, 10, -4 }, { 27234, 10, -4 }, { 15064, 10, -4 }, { -1747, 10, -4 }, { -864, 10, -4 }, { -5025, 10, -4 }, { -326, 10, -3 }, { 263, 10, -3 }, { -7421, 10, -4 }, { -6538, 10, -4 }, { -4188, 10, -4 }, { 13086, 10, -4 }, { 13129, 10, -4 }, { 23017, 10, -4 }, { 25637, 10, -4 }, { 35001, 10, -4 }, { 30807, 10, -4 }, { 23784, 10, -4 }, { 6187, 10, -4 }, { 16174, 10, -4 }, { 2978, 10, -4 }, { -5912, 10, -4 }, { -2628, 10, -4 }, { -9974, 10, -4 }, { -8404, 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 "010C4ED700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 72803, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35601, 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 15791730853517995188", "10319926 262 15357699708406443957", "12166972 35 17846494863490783105", "12236239 1 18131070428647651451", "12403259 415 17095521798800660659", "12616971 3 18342739615281092118", "13167372 99 18341056228683078120", "13533116 47 17988644065158322810", "13782708 43 17095521794659220515", "14294032 229 16987181360935204953", "15081414 286 17968097568537352252", "15183329 4 18343018900004070597", "1577012 14 18202289104125157913", "17349148 13 17346602997354907804", "17844677 252 18113334189458143844", "18335252 114 18336531773401322557", "19489759 90 16200439073726593279", "20157964 124 18408040723562624222", "20511986 3 18060411439560357544", "20645477 70 18334295384077740822", "21033648 29 16587738754971819117", "21298829 104 18342741849340020984", "22122407 14 18338532918238168169", "22224240 67 16153699943443930047", "2303208 19 16950567666252135435", "23081809 10 18131071536960067473", "23198884 109 18411416229113844725", "23402539 116 16630804400775765809", "23559900 14 16805324384132213106", "23569943 247 17750499690009294379", "2838139 119 18409168779981386437", "29717793 49 17917720097868153404", "3004659 81 16845292786557242808", "397830 11 17386299816730315521", "4073 2 17677616530706146122", "5104073 3 18113620139848702130", "5385378 56 16009296614217258601", "57724786 102 18187374263196352572", "59755656 215 16805599235736532179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53044, 10, -2 }, { 1879, 10, -2 }, { 204, 10, -2 }, { 187, 10, -2 }, { 12, 10, -2 }, { 86, 10, -2 }, { -5, 10, -1 }, { 427, 10, -2 }, { 34, 10, -1 }, { -329, 10, -2 }, { 19, 10, -2 }, { 298, 10, -2 }, { -12, 10, -2 }, { -264, 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 { 1119716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3038, 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, 36, 16, 45, 25, 26, 27, 12, 38, 41, 14, 28, 22, 20, 9, 34, 40, 19, 21, 11, 23, 31, 13, 44, 42, 48, 47, 18, 39, 5, 32, 29, 17, 4, 43, 2, 6, 24, 8, 15, 7, 35, 33, 10, 30, 37, 46, 3 } } } } }, 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 -0.24", "10 -0.62", "11 -0.55", "12 0.28", "13 0.12", "14 0.45", "15 0.62", "16 0.36", "17 0.3", "18 0.58", "19 0.57", "2 -0.38", "20 0.06", "22 0.12", "23 -0.14", "24 -0.15", "25 -0.15", "26 1.16", "27 -0.15", "28 -0.15", "3 -0.34", "39 0.37", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.34", "6 -0.57", "7 -0.57", "8 -0.42", "9 -0.47" } }, { 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 { 6, 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 11 donor", "1 2 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 9 12 13 18 rings", "6 22 23 24 25 27 28 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 28, 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 2 } } }