PC-Compounds ::= { { id { id cid 17450336 }, 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 }, element { o, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 16, 7, 8, 11, 9, 10, 12, 13, 16, 20, 13, 18, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 15, 17, 39, 21, 40, 19, 22, 25, 19, 23, 24, 28, 41, 42, 22, 43, 44, 26, 45, 27, 46, 47, 48, 49, 27, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 49678, 10, -4 }, { -2145, 10, -4 }, { -294, 10, -2 }, { 30274, 10, -4 }, { 21978, 10, -4 }, { 14071, 10, -4 }, { -1292, 10, -3 }, { -6804, 10, -4 }, { -25129, 10, -4 }, { -18799, 10, -4 }, { 9647, 10, -4 }, { -42444, 10, -4 }, { 21183, 10, -4 }, { -48724, 10, -4 }, { -49167, 10, -4 }, { 41234, 10, -4 }, { -61726, 10, -4 }, { 32622, 10, -4 }, { 42307, 10, -4 }, { 28668, 10, -4 }, { -62171, 10, -4 }, { -6845, 10, -3 }, { 33594, 10, -4 }, { 52824, 10, -4 }, { -68449, 10, -4 }, { 44059, 10, -4 }, { 53663, 10, -4 }, { 20527, 10, -4 }, { -9502, 10, -4 }, { -15844, 10, -4 }, { -9614, 10, -4 }, { 109, 10, -3 }, { -33146, 10, -4 }, { -22655, 10, -4 }, { -15722, 10, -4 }, { -22266, 10, -4 }, { 11891, 10, -4 }, { 7857, 10, -4 }, { -43599, 10, -4 }, { -44539, 10, -4 }, { 24861, 10, -4 }, { 38596, 10, -4 }, { -67395, 10, -4 }, { -78574, 10, -4 }, { 26171, 10, -4 }, { 60409, 10, -4 }, { -65863, 10, -4 }, { -65425, 10, -4 }, { -79342, 10, -4 }, { 44713, 10, -4 }, { 61805, 10, -4 } }, y { { -15886, 10, -4 }, { -2168, 10, -4 }, { 1028, 10, -4 }, { -13019, 10, -4 }, { 8883, 10, -4 }, { -37948, 10, -4 }, { -2985, 10, -4 }, { -7484, 10, -4 }, { 5107, 10, -4 }, { 468, 10, -4 }, { -949, 10, -3 }, { 3766, 10, -4 }, { -3986, 10, -4 }, { -4708, 10, -4 }, { 1497, 10, -3 }, { -8641, 10, -4 }, { -1977, 10, -4 }, { 14152, 10, -4 }, { 6012, 10, -4 }, { -27416, 10, -4 }, { 177, 10, -2 }, { 9227, 10, -4 }, { 2803, 10, -3 }, { 11592, 10, -4 }, { -11039, 10, -4 }, { 33648, 10, -4 }, { 25432, 10, -4 }, { -33268, 10, -4 }, { 1036, 10, -4 }, { -1344, 10, -3 }, { -18061, 10, -4 }, { -6894, 10, -4 }, { 3439, 10, -4 }, { 15801, 10, -4 }, { 1069, 10, -3 }, { -427, 10, -3 }, { -7037, 10, -4 }, { -20208, 10, -4 }, { -13536, 10, -4 }, { 21864, 10, -4 }, { -29729, 10, -4 }, { -32074, 10, -4 }, { 26444, 10, -4 }, { 1148, 10, -3 }, { 34568, 10, -4 }, { 5357, 10, -4 }, { -8134, 10, -4 }, { -21448, 10, -4 }, { -10674, 10, -4 }, { 4443, 10, -3 }, { 29812, 10, -4 } }, z { { -8258, 10, -4 }, { 13441, 10, -4 }, { 5512, 10, -4 }, { 4527, 10, -4 }, { 8643, 10, -4 }, { -12551, 10, -4 }, { 23375, 10, -4 }, { 572, 10, -4 }, { 1893, 10, -3 }, { -4633, 10, -4 }, { 18046, 10, -4 }, { 1248, 10, -4 }, { 1, 10, 0 }, { -7881, 10, -4 }, { 6129, 10, -4 }, { -3065, 10, -4 }, { -12127, 10, -4 }, { 1215, 10, -4 }, { -4712, 10, -4 }, { 6517, 10, -4 }, { 1884, 10, -4 }, { -7245, 10, -4 }, { -325, 10, -4 }, { -12071, 10, -4 }, { -21876, 10, -4 }, { -7655, 10, -4 }, { -13517, 10, -4 }, { -412, 10, -3 }, { 3299, 10, -3 }, { 25057, 10, -4 }, { 1525, 10, -4 }, { -7011, 10, -4 }, { 26233, 10, -4 }, { 18973, 10, -4 }, { -7196, 10, -4 }, { -13888, 10, -4 }, { 28508, 10, -4 }, { 17485, 10, -4 }, { -11636, 10, -4 }, { 13133, 10, -4 }, { 16488, 10, -4 }, { 6164, 10, -4 }, { 5655, 10, -4 }, { -10491, 10, -4 }, { 4193, 10, -4 }, { -16722, 10, -4 }, { -32106, 10, -4 }, { -20296, 10, -4 }, { -20792, 10, -4 }, { -8785, 10, -4 }, { -19218, 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 "010A456000000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 893703, 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 { 40629, 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 { "10595046 47 18413668007347393237", "10674148 151 12829503515676743386", "10693767 8 17986965059690507030", "11069576 57 17987238833078549566", "11796584 16 16486965173123300339", "12107698 1 18261386685802513468", "12422481 6 12973870508129520635", "12730499 353 18113910359305045618", "1361 2 18409164450147456565", "13836976 161 18343863295233752854", "14528608 73 18410571803725004101", "14681490 219 18407758127700553205", "15082195 135 18342173388341672171", "15183329 4 17989491810119409953", "15799311 1 18060425712153803311", "15803439 3 17915482673289104678", "16120349 189 17899980727585034036", "16989378 47 17272877328451482902", "17899979 129 18335431166214104468", "18335252 114 18334857208680990348", "19246450 95 7852763156241013157", "21033648 29 16805613597975236368", "21304303 94 17704078391195079846", "21781051 124 16701739466820319215", "21968339 14 18335696140026450544", "220451 1 17989487403814799515", "221357 26 18334576798360783788", "23522609 53 17916887763392864129", "23559900 14 18130496436813574723", "23576562 1 18191037883827782238", "2838139 119 18113614573724482257", "3004659 81 18059287669630493115", "312425 54 10015582835575593245", "3459 39 15647051569117064923", "34797466 226 18261109643891181883", "394071 54 17749394775692259861", "44317340 157 18333455331133925833", "46194498 28 18336265635008643702", "504579 68 18130775751732770869", "58902169 19 18341892965615982141", "59682541 52 18338508647899450951", "6327066 14 18044659947940782068", "7918774 8 14692574359871737261", "960060 61 18273211989125117737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54545, 10, -2 }, { 1702, 10, -2 }, { 336, 10, -2 }, { 173, 10, -2 }, { 223, 10, -1 }, { 107, 10, -2 }, { 36, 10, -2 }, { -823, 10, -2 }, { -935, 10, -2 }, { -603, 10, -2 }, { -117, 10, -2 }, { 129, 10, -2 }, { 37, 10, -2 }, { -178, 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 { 1179309, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, 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 { 6, 70, 107, 113, 101, 68, 84, 66, 110, 94, 52, 77, 39, 103, 97, 69, 79, 48, 41, 71, 105, 50, 73, 109, 25, 111, 95, 16, 93, 19, 108, 89, 80, 40, 83, 15, 74, 81, 37, 99, 88, 47, 64, 61, 65, 67, 82, 92, 45, 98, 24, 49, 112, 29, 60, 28, 34, 14, 56, 72, 86, 30, 58, 63, 43, 54, 87, 23, 33, 106, 44, 42, 102, 27, 55, 59, 90, 104, 10, 35, 38, 1, 21, 53, 76, 75, 57, 100, 32, 46, 13, 78, 20, 36, 2, 91, 3, 11, 12, 51, 4, 62, 26, 7, 96, 85, 5, 17, 8, 31, 18, 9, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.37", "11 0.33", "12 0.1", "13 0.45", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.14", "18 0.18", "19 0.09", "2 -0.81", "20 0.5", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 0.36", "3 -0.84", "39 0.15", "4 -0.42", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.56", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 52, 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 { "8", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 6 acceptor", "6 12 14 15 17 21 22 rings", "6 18 19 23 24 26 27 rings", "6 2 3 7 8 9 10 rings", "6 4 5 13 16 18 19 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 1 } } }