PC-Compound ::= { id { id cid 441774 }, 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 }, element { o, o, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 23, 23, 23 }, aid2 { 8, 11, 12, 29, 18, 23, 14, 30, 19, 31, 20, 32, 22, 33, 10, 12, 11, 13, 14, 15, 16, 17, 13, 24, 21, 18, 25, 19, 26, 20, 27, 22, 22, 21, 28, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, double, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 8756, 10, -4 }, { -3739, 10, -4 }, { -42322, 10, -4 }, { 47268, 10, -4 }, { -39466, 10, -4 }, { 53278, 10, -4 }, { -54592, 10, -4 }, { 796, 10, -4 }, { 27878, 10, -4 }, { -13792, 10, -4 }, { 22628, 10, -4 }, { 5408, 10, -4 }, { 18637, 10, -4 }, { 41724, 10, -4 }, { -2129, 10, -3 }, { -1985, 10, -3 }, { 31154, 10, -4 }, { -35025, 10, -4 }, { -33583, 10, -4 }, { 44954, 10, -4 }, { 50232, 10, -4 }, { -41171, 10, -4 }, { -47882, 10, -4 }, { 22328, 10, -4 }, { -16513, 10, -4 }, { -1389, 10, -3 }, { 2691, 10, -3 }, { 61001, 10, -4 }, { -12745, 10, -4 }, { 4133, 10, -3 }, { -3268, 10, -3 }, { 47935, 10, -4 }, { -57066, 10, -4 }, { -54759, 10, -4 }, { -39943, 10, -4 }, { -53457, 10, -4 } }, y { { -8168, 10, -4 }, { 2584, 10, -3 }, { -607, 10, -4 }, { 21, 10, -1 }, { -10546, 10, -4 }, { -24903, 10, -4 }, { -8005, 10, -4 }, { 1758, 10, -4 }, { 6887, 10, -4 }, { -808, 10, -4 }, { -5782, 10, -4 }, { 15746, 10, -4 }, { 17826, 10, -4 }, { 8814, 10, -4 }, { 507, 10, -4 }, { -4509, 10, -4 }, { -16455, 10, -4 }, { -1909, 10, -4 }, { -6926, 10, -4 }, { -14498, 10, -4 }, { -1882, 10, -4 }, { -5625, 10, -4 }, { 12244, 10, -4 }, { 27886, 10, -4 }, { 3391, 10, -4 }, { -5513, 10, -4 }, { -26235, 10, -4 }, { -381, 10, -4 }, { 223, 10, -2 }, { 2632, 10, -3 }, { -10938, 10, -4 }, { -32861, 10, -4 }, { -10448, 10, -4 }, { 15232, 10, -4 }, { 19699, 10, -4 }, { 11656, 10, -4 } }, z { { 1308, 10, -4 }, { -6176, 10, -4 }, { 20848, 10, -4 }, { -3813, 10, -4 }, { -25914, 10, -4 }, { 7138, 10, -4 }, { -2854, 10, -4 }, { -1543, 10, -4 }, { -1343, 10, -4 }, { -1892, 10, -4 }, { 1409, 10, -4 }, { -4236, 10, -4 }, { -4111, 10, -4 }, { -122, 10, -3 }, { 9742, 10, -4 }, { -13847, 10, -4 }, { 4256, 10, -4 }, { 9417, 10, -4 }, { -14171, 10, -4 }, { 4364, 10, -4 }, { 1622, 10, -4 }, { -254, 10, -3 }, { 23557, 10, -4 }, { -5699, 10, -4 }, { 19072, 10, -4 }, { -22884, 10, -4 }, { 6355, 10, -4 }, { 1716, 10, -4 }, { -5634, 10, -4 }, { -9332, 10, -4 }, { -32871, 10, -4 }, { 8784, 10, -4 }, { -11942, 10, -4 }, { 15582, 10, -4 }, { 24661, 10, -4 }, { 32944, 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 "0006BDAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 827579, 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 { 45708, 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 { "10912923 1 18131632309212088930", "12107183 9 17413607051099704995", "12236239 1 18130788988362787167", "12403259 118 14979661204922435514", "12403259 415 17167865261783231314", "12422481 6 18057051206949427141", "12553582 1 18408888425779565454", "12616971 3 18342459218673690098", "12633257 1 17346600755060518784", "12670546 56 17989203771794166409", "13134695 92 18336260232077403220", "13140716 1 17975697509188966056", "13544653 18 18259704484509341396", "13760787 5 18409448094230162694", "13782708 43 17023194867965111643", "14294032 229 16988298491241307313", "14386348 63 17385722517206625483", "14739800 52 16843868966718771648", "15475509 84 18127984005468266680", "15788980 27 18408601448422162911", "17349148 13 17988358264759012383", "17357779 13 18040703762678552804", "17844677 252 18187083936096515452", "1813 80 18339091410268107180", "18785283 64 17170694438240562356", "19489759 90 16128655241421038055", "200 152 18410566284285665063", "20511986 3 18130777945859568121", "20645477 70 18187075157536893806", "20739085 24 18263099767947564516", "21033648 29 17531514469025887261", "21065198 48 18273501182100010977", "21065201 7 15430027747522910842", "21267235 1 18408605834375335758", "2297311 6 15285648681457862187", "23175994 123 17821447967372430141", "23402539 116 18410569552782287355", "23557571 272 15338854087490602249", "23559900 14 16081918253404357378", "23569914 2 15695428886786424744", "2871803 45 17895188875305476146", "312423 11 18262245413443155132", "3411729 13 16270501153640857936", "341906 21 16271934787247433577", "345986 75 18270955735804815504", "34797466 226 15554172591935036928", "46194498 28 17023463178407961631", "5104073 3 18343587351646970827", "5281201 14 17240201036636978286", "573450 72 17561362889662643847", "602551 16 16056592218243930734", "7064713 232 17561359556879129942", "7495541 125 16226053339794507908", "77492 1 18059859510361019133", "9849439 229 15980917012492831545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43224, 10, -2 }, { 1226, 10, -2 }, { 196, 10, -2 }, { 158, 10, -2 }, { 93, 10, -2 }, { 5, 10, -1 }, { 8, 10, -2 }, { -306, 10, -2 }, { 281, 10, -2 }, { 215, 10, -2 }, { -1, 10, -1 }, { -312, 10, -2 }, { -8, 10, -2 }, { -236, 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 { 958326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.87", "10 0.09", "11 0.92", "12 0.09", "13 -0.18", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.36", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.53", "8 0.85", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "6 1 8 9 11 12 13 rings", "6 10 15 16 18 19 22 rings", "6 9 11 14 17 20 21 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 524 } }