PC-Compounds ::= { { id { id cid 4167865 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 20, 13, 21, 9, 13, 36, 14, 21, 43, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 11, 34, 35, 37, 38, 39, 13, 16, 17, 15, 16, 18, 40, 18, 41, 42, 20, 21, 22, 23, 24, 44, 25, 45, 25, 46, 47 }, order { single, single, 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, double, single, double, single, single, single, double, single, single, single, single, double, double, 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, 44, 45, 46, 47 }, conformers { { x { { 34017, 10, -4 }, { -24604, 10, -4 }, { 4346, 10, -3 }, { -32842, 10, -4 }, { 23737, 10, -4 }, { -52256, 10, -4 }, { -52943, 10, -4 }, { -58985, 10, -4 }, { -4685, 10, -3 }, { -58852, 10, -4 }, { -66144, 10, -4 }, { -8903, 10, -4 }, { -22489, 10, -4 }, { 14359, 10, -4 }, { 17401, 10, -4 }, { 1208, 10, -4 }, { -5948, 10, -4 }, { 7148, 10, -4 }, { 3875, 10, -3 }, { 38488, 10, -4 }, { 35668, 10, -4 }, { 42628, 10, -4 }, { 42061, 10, -4 }, { 46088, 10, -4 }, { 45805, 10, -4 }, { -41817, 10, -4 }, { -57188, 10, -4 }, { -47754, 10, -4 }, { -63407, 10, -4 }, { -53992, 10, -4 }, { -69383, 10, -4 }, { -52009, 10, -4 }, { -4798, 10, -3 }, { -48472, 10, -4 }, { -63471, 10, -4 }, { -30737, 10, -4 }, { -7667, 10, -3 }, { -61594, 10, -4 }, { -65711, 10, -4 }, { -1146, 10, -4 }, { -13389, 10, -4 }, { 9291, 10, -4 }, { 20995, 10, -4 }, { 4294, 10, -3 }, { 41965, 10, -4 }, { 49026, 10, -4 }, { 48522, 10, -4 } }, y { { -9889, 10, -4 }, { -26082, 10, -4 }, { -6261, 10, -4 }, { -15875, 10, -4 }, { -11445, 10, -4 }, { 6913, 10, -4 }, { -6422, 10, -4 }, { 18106, 10, -4 }, { -17934, 10, -4 }, { 31612, 10, -4 }, { 42603, 10, -4 }, { -17097, 10, -4 }, { -20136, 10, -4 }, { -12529, 10, -4 }, { -11466, 10, -4 }, { -15692, 10, -4 }, { -15626, 10, -4 }, { -1295, 10, -3 }, { 6534, 10, -4 }, { 5252, 10, -4 }, { -4492, 10, -4 }, { 18723, 10, -4 }, { 16224, 10, -4 }, { 2959, 10, -3 }, { 28339, 10, -4 }, { 9658, 10, -4 }, { 5895, 10, -4 }, { -5431, 10, -4 }, { -884, 10, -3 }, { 19161, 10, -4 }, { 15286, 10, -4 }, { -19123, 10, -4 }, { -27274, 10, -4 }, { 34723, 10, -4 }, { 30506, 10, -4 }, { -10509, 10, -4 }, { 39997, 10, -4 }, { 44251, 10, -4 }, { 52004, 10, -4 }, { -16797, 10, -4 }, { -16978, 10, -4 }, { -12296, 10, -4 }, { -16098, 10, -4 }, { 19915, 10, -4 }, { 15482, 10, -4 }, { 38997, 10, -4 }, { 36769, 10, -4 } }, z { { -16361, 10, -4 }, { 12773, 10, -4 }, { 24322, 10, -4 }, { -6349, 10, -4 }, { 14035, 10, -4 }, { -3018, 10, -4 }, { 4501, 10, -4 }, { 4966, 10, -4 }, { -3445, 10, -4 }, { -2226, 10, -4 }, { 5346, 10, -4 }, { -2147, 10, -4 }, { 2053, 10, -4 }, { 3534, 10, -4 }, { -10112, 10, -4 }, { 7354, 10, -4 }, { -15637, 10, -4 }, { -19607, 10, -4 }, { 556, 10, -3 }, { -8341, 10, -4 }, { 14934, 10, -4 }, { 11356, 10, -4 }, { -1632, 10, -3 }, { 3338, 10, -4 }, { -10507, 10, -4 }, { -4931, 10, -4 }, { -12759, 10, -4 }, { 14114, 10, -4 }, { 6719, 10, -4 }, { 14678, 10, -4 }, { 7045, 10, -4 }, { -13032, 10, -4 }, { 2164, 10, -4 }, { -3904, 10, -4 }, { -1211, 10, -3 }, { -14696, 10, -4 }, { 6831, 10, -4 }, { 15164, 10, -4 }, { -24, 10, -3 }, { 17931, 10, -4 }, { -2343, 10, -3 }, { -30258, 10, -4 }, { 22664, 10, -4 }, { 22163, 10, -4 }, { -27175, 10, -4 }, { 7899, 10, -4 }, { -16792, 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 "003F98B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 721147, 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 { 45685, 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 { "10042902 136 9871752377813485005", "10498660 4 17345480473482549762", "10556698 54 16485552206404072673", "10674148 151 17969796344916233780", "10904742 38 17170934987386650157", "10981352 41 12541285263858921505", "12107183 9 18188758453587973242", "12422481 6 17967811605287960637", "12596602 18 17531240708348523675", "12633257 1 16444457095720704268", "12661589 4 8286189569962880369", "12969540 114 16773801432549612279", "1361 4 9079118864428515736", "14251764 30 9439392528793865665", "14341114 328 17750791241437352558", "14739800 52 18264480848888110912", "14848178 5 8646497301560247117", "14951699 99 18186810204993474621", "15163728 17 18272941526671738503", "15238133 3 18411130338462491090", "16067690 210 17967531255814591465", "16708801 149 18126277550642648409", "20567600 247 10519716587121021612", "20691028 202 17986400988882444649", "20843269 155 9079105653710434801", "21302155 148 18410575085323007645", "21585481 104 13901906662589037265", "22122407 14 18189899892670609856", "23559900 14 18271251512585693998", "23569914 2 17700093777940905433", "2748736 6 18338509739133030077", "2838139 119 18272366516101685109", "29717793 49 12607141615645756635", "3472631 163 18340486656728297749", "3680242 22 18113615664361169857", "439807 62 10303807705827332805", "5104073 3 17458340879286439571", "8863177 126 10881405335335340349", "960060 61 13973139742647862194", "9849439 229 18335705984576393097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 1581, 10, -2 }, { 413, 10, -2 }, { 175, 10, -2 }, { 223, 10, -1 }, { 447, 10, -2 }, { -12, 10, -2 }, { 1766, 10, -2 }, { -15, 10, -1 }, { 518, 10, -2 }, { -1, 10, -2 }, { -258, 10, -2 }, { -5, 10, -1 }, { -56, 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 { 1039975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2799, 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, 134, 116, 41, 21, 78, 90, 36, 11, 31, 71, 43, 131, 48, 96, 101, 128, 130, 93, 120, 98, 111, 70, 60, 50, 4, 53, 117, 83, 88, 14, 7, 100, 61, 75, 16, 55, 74, 58, 59, 124, 86, 13, 77, 33, 10, 62, 57, 133, 20, 25, 127, 19, 126, 94, 17, 68, 35, 12, 22, 79, 123, 72, 115, 102, 28, 82, 54, 69, 112, 51, 46, 121, 113, 95, 87, 106, 49, 23, 30, 80, 91, 5, 37, 125, 52, 132, 119, 84, 9, 42, 64, 135, 99, 89, 8, 24, 27, 114, 56, 76, 66, 97, 85, 129, 67, 105, 92, 18, 26, 38, 63, 73, 40, 29, 81, 122, 108, 65, 103, 2, 47, 3, 6, 34, 118, 107, 45, 15, 44, 110, 109, 39, 104, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "12 0.09", "13 0.54", "14 0.12", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.1", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "36 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "9 0.3" } }, { 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 { 74, 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 { "9", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "4 6 7 8 10 hydrophobe", "6 12 14 15 16 17 18 rings", "6 19 20 22 23 24 25 rings", "7 1 5 14 15 19 20 21 rings" } } }, count { heavy-atom 25, 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 4 } } }