PC-Compounds ::= { { id { id cid 510675 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20 }, aid2 { 10, 12, 18, 20, 21, 41, 21, 7, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 13, 15, 14, 35, 16, 18, 17, 36, 17, 37, 38, 19, 20, 39, 40, 21 }, order { single, single, double, double, single, single, double, single, single, single, single, 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, 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 }, conformers { { x { { -2334, 10, -3 }, { 17405, 10, -4 }, { 41648, 10, -4 }, { 66075, 10, -4 }, { 63925, 10, -4 }, { -50334, 10, -4 }, { -65395, 10, -4 }, { -43772, 10, -4 }, { -71916, 10, -4 }, { -28884, 10, -4 }, { -8696, 10, -3 }, { -10152, 10, -4 }, { -1304, 10, -4 }, { 12114, 10, -4 }, { -558, 10, -3 }, { 16686, 10, -4 }, { 7838, 10, -4 }, { 21341, 10, -4 }, { 36102, 10, -4 }, { 45047, 10, -4 }, { 59457, 10, -4 }, { -48609, 10, -4 }, { -45504, 10, -4 }, { -70222, 10, -4 }, { -67173, 10, -4 }, { -45219, 10, -4 }, { -48632, 10, -4 }, { -67548, 10, -4 }, { -69901, 10, -4 }, { -27365, 10, -4 }, { -24293, 10, -4 }, { -8932, 10, -3 }, { -91643, 10, -4 }, { -91431, 10, -4 }, { -4647, 10, -4 }, { -12428, 10, -4 }, { 2703, 10, -3 }, { 11392, 10, -4 }, { 4029, 10, -3 }, { 36502, 10, -4 }, { 75595, 10, -4 } }, y { { -16695, 10, -4 }, { 13, 10, -1 }, { 23456, 10, -4 }, { 22254, 10, -4 }, { 93, 10, -4 }, { 8751, 10, -4 }, { 8002, 10, -4 }, { -4942, 10, -4 }, { 21698, 10, -4 }, { -3678, 10, -4 }, { 20455, 10, -4 }, { -18176, 10, -4 }, { -7502, 10, -4 }, { -9011, 10, -4 }, { -30361, 10, -4 }, { -21197, 10, -4 }, { -31873, 10, -4 }, { 2118, 10, -4 }, { 407, 10, -4 }, { 12444, 10, -4 }, { 10757, 10, -4 }, { 14734, 10, -4 }, { 14075, 10, -4 }, { 2839, 10, -4 }, { 187, 10, -3 }, { -10967, 10, -4 }, { -10498, 10, -4 }, { 26687, 10, -4 }, { 28031, 10, -4 }, { 1833, 10, -4 }, { 1863, 10, -4 }, { 1439, 10, -3 }, { 1581, 10, -3 }, { 30347, 10, -4 }, { 1954, 10, -4 }, { -3871, 10, -3 }, { -22842, 10, -4 }, { -41365, 10, -4 }, { -7588, 10, -4 }, { -2311, 10, -4 }, { 2146, 10, -3 } }, z { { 6414, 10, -4 }, { 7241, 10, -4 }, { 4513, 10, -4 }, { -1622, 10, -4 }, { -7163, 10, -4 }, { 464, 10, -4 }, { -2196, 10, -4 }, { 2152, 10, -4 }, { -4131, 10, -4 }, { 5102, 10, -4 }, { -6017, 10, -4 }, { 2981, 10, -4 }, { 4506, 10, -4 }, { 1011, 10, -4 }, { -2037, 10, -4 }, { -4007, 10, -4 }, { -5531, 10, -4 }, { 2593, 10, -4 }, { -1275, 10, -4 }, { 455, 10, -4 }, { -3453, 10, -4 }, { 9498, 10, -4 }, { -7824, 10, -4 }, { 6197, 10, -4 }, { -11119, 10, -4 }, { -6901, 10, -4 }, { 10268, 10, -4 }, { -12857, 10, -4 }, { 4585, 10, -4 }, { 14454, 10, -4 }, { -319, 10, -3 }, { -14819, 10, -4 }, { 272, 10, -3 }, { -7408, 10, -4 }, { 8678, 10, -4 }, { -3247, 10, -4 }, { -6848, 10, -4 }, { -9437, 10, -4 }, { 4938, 10, -4 }, { -11883, 10, -4 }, { -3847, 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 "0007CAD300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435593, 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 { 50827, 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 17967255278780439769", "10411042 1 17618784661302406142", "12293681 160 17846501439185875499", "12403259 118 17822864215595093567", "12730499 353 18411426073126665915", "12838862 33 18338782473387134545", "13540713 4 18264509355051245979", "14123256 34 9799691506752602173", "14931854 50 17917435293928356609", "15510800 12 11599710810448080453", "15778101 99 18335140908355944323", "15961568 22 18187082820091230141", "1768 4 18410302402671938089", "18335252 114 18343016662183703892", "190975 80 8934994867442716452", "20554085 129 17916851483318642714", "20567600 70 9583514313322394125", "20612939 158 18199752453733294387", "20621476 66 18334297608285374276", "20715895 44 18410858776170306236", "21033648 29 18268702973517866832", "21279426 13 18272384083161809366", "21298829 104 18338521842372176901", "21521239 73 16773804662533694350", "23559900 14 17701829993670232184", "270888 7 18408884044844280173", "2838139 119 18339077198157845295", "293599 30 18411703222643736122", "335352 9 18341900680369165270", "3627633 1 17688593084199549971", "4073 2 18261115150303623459", "439807 62 11167938074572190929", "46194498 28 17985829229623655439", "5283384 27 17895184477765653541", "56616090 46 18410300245996987870", "5718773 13 9727625108348462453", "58260988 393 15140954015941016509", "59682541 52 16558751191540816284", "6327066 14 18410855494641037061", "636775 8 8862677828196963552", "77188 2 17472132878315580531", "8863177 126 10375286952248283749" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 2003, 10, -2 }, { 327, 10, -2 }, { 75, 10, -2 }, { 2607, 10, -2 }, { 153, 10, -2 }, { -1, 10, -2 }, { -237, 10, -1 }, { -453, 10, -2 }, { -82, 10, -2 }, { -39, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { 107, 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 { 815221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 55, 90, 23, 89, 91, 15, 5, 29, 40, 66, 60, 71, 10, 107, 64, 88, 50, 57, 99, 58, 49, 87, 36, 78, 17, 1, 96, 47, 61, 62, 46, 74, 14, 98, 45, 93, 3, 63, 83, 72, 28, 6, 65, 70, 44, 7, 18, 101, 92, 11, 77, 33, 85, 54, 104, 86, 16, 32, 35, 21, 27, 59, 94, 79, 82, 31, 42, 12, 80, 41, 43, 105, 102, 51, 22, 19, 24, 81, 4, 56, 13, 53, 20, 9, 68, 48, 100, 52, 37, 30, 34, 106, 73, 76, 38, 69, 25, 39, 103, 95, 84, 26, 67, 75, 97, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 0.28", "12 0.08", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.42", "19 0.12", "2 -0.57", "20 0.51", "21 0.72", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "41 0.5", "5 -0.57" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 11 hydrophobe", "1 19 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 21 anion", "4 6 7 8 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 3 } } }