PC-Compounds ::= { { id { id cid 53029016 }, 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, o, o, 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, c, c, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 9, 16, 23, 30, 7, 9, 11, 10, 12, 16, 24, 41, 12, 14, 9, 10, 31, 32, 13, 16, 33, 34, 15, 19, 20, 17, 35, 18, 36, 18, 37, 38, 21, 39, 22, 40, 23, 42, 23, 43, 25, 26, 27, 44, 28, 45, 29, 46, 29, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2673, 10, -4 }, { -26807, 10, -4 }, { 76484, 10, -4 }, { -5021, 10, -4 }, { 21355, 10, -4 }, { -40235, 10, -4 }, { -3805, 10, -4 }, { 14038, 10, -4 }, { 3527, 10, -4 }, { 24283, 10, -4 }, { -16469, 10, -4 }, { 8581, 10, -4 }, { 3806, 10, -3 }, { -15579, 10, -4 }, { 8649, 10, -4 }, { -28256, 10, -4 }, { -15255, 10, -4 }, { -3119, 10, -4 }, { 40138, 10, -4 }, { 48894, 10, -4 }, { 5305, 10, -3 }, { 61807, 10, -4 }, { 63884, 10, -4 }, { -53374, 10, -4 }, { -6433, 10, -3 }, { -55373, 10, -4 }, { -77286, 10, -4 }, { -68327, 10, -4 }, { -79283, 10, -4 }, { 87099, 10, -4 }, { 18533, 10, -4 }, { 9362, 10, -4 }, { -13896, 10, -4 }, { -18874, 10, -4 }, { -25434, 10, -4 }, { 18125, 10, -4 }, { -24507, 10, -4 }, { -2765, 10, -4 }, { 31919, 10, -4 }, { 47506, 10, -4 }, { -3971, 10, -3 }, { 54606, 10, -4 }, { 69765, 10, -4 }, { -62915, 10, -4 }, { -47409, 10, -4 }, { -85817, 10, -4 }, { -69898, 10, -4 }, { -89369, 10, -4 }, { 88053, 10, -4 }, { 86082, 10, -4 }, { 96402, 10, -4 } }, y { { -21918, 10, -4 }, { -11204, 10, -4 }, { -16949, 10, -4 }, { -176, 10, -4 }, { 14908, 10, -4 }, { -5865, 10, -4 }, { 14029, 10, -4 }, { -4732, 10, -4 }, { -9799, 10, -4 }, { 3401, 10, -4 }, { -498, 10, -3 }, { 20651, 10, -4 }, { -1968, 10, -4 }, { 21835, 10, -4 }, { 34576, 10, -4 }, { -7781, 10, -4 }, { 35609, 10, -4 }, { 4199, 10, -3 }, { -15743, 10, -4 }, { 6774, 10, -4 }, { -20778, 10, -4 }, { 174, 10, -3 }, { -12034, 10, -4 }, { -7456, 10, -4 }, { -5096, 10, -4 }, { -11383, 10, -4 }, { -6663, 10, -4 }, { -12948, 10, -4 }, { -10589, 10, -4 }, { -745, 10, -3 }, { -13188, 10, -4 }, { 1367, 10, -4 }, { -14428, 10, -4 }, { 2181, 10, -4 }, { 17494, 10, -4 }, { 398, 10, -2 }, { 41291, 10, -4 }, { 52705, 10, -4 }, { -22826, 10, -4 }, { 17538, 10, -4 }, { -3036, 10, -4 }, { -31515, 10, -4 }, { 9086, 10, -4 }, { -2031, 10, -4 }, { -1339, 10, -3 }, { -4826, 10, -4 }, { -16005, 10, -4 }, { -11809, 10, -4 }, { -1664, 10, -4 }, { -1038, 10, -4 }, { -13097, 10, -4 } }, z { { 506, 10, -4 }, { -9221, 10, -4 }, { 2611, 10, -4 }, { 3857, 10, -4 }, { 139, 10, -3 }, { 9301, 10, -4 }, { 1723, 10, -4 }, { -11167, 10, -4 }, { -1646, 10, -4 }, { -3753, 10, -4 }, { 11615, 10, -4 }, { -5, 10, -3 }, { -2085, 10, -4 }, { 1485, 10, -4 }, { -2243, 10, -4 }, { 2469, 10, -4 }, { -753, 10, -4 }, { -2686, 10, -4 }, { -1386, 10, -4 }, { -1208, 10, -4 }, { 193, 10, -4 }, { 371, 10, -4 }, { 1071, 10, -4 }, { 4291, 10, -4 }, { 12595, 10, -4 }, { -8943, 10, -4 }, { 7665, 10, -4 }, { -13873, 10, -4 }, { -5569, 10, -4 }, { 3439, 10, -4 }, { -16451, 10, -4 }, { -18987, 10, -4 }, { 16548, 10, -4 }, { 19554, 10, -4 }, { 2757, 10, -4 }, { -3476, 10, -4 }, { -998, 10, -4 }, { -4392, 10, -4 }, { -1772, 10, -4 }, { -1801, 10, -4 }, { 19063, 10, -4 }, { 79, 10, -3 }, { 968, 10, -4 }, { 22927, 10, -4 }, { -15969, 10, -4 }, { 1413, 10, -3 }, { -24178, 10, -4 }, { -9408, 10, -4 }, { -5812, 10, -4 }, { 12261, 10, -4 }, { 465, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0329289800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 122652, 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 { 45686, 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 12391514182835528351", "10050765 1 18050005489637616610", "10076449 9 18408323289693084876", "10411042 1 18410012134773597740", "106641 1 17418370307992433434", "10670039 82 16370716016590230135", "10674148 151 13479131311561221062", "11211813 128 18272371941732323126", "11297750 10 18409437094741062984", "11410812 94 16370996361768982972", "11796584 16 17095526248387046442", "12107698 1 18341895203906106289", "12166972 35 17894353289027916157", "12202916 173 18409730659744471066", "12236239 1 17775288296375273103", "12645989 146 18339078294034051511", "12760667 363 18409168801017730057", "12788726 201 18188203209127153634", "12977781 61 17556593049313058381", "13590594 115 18410859867672709561", "13631057 29 18337391544328503032", "13862211 1 18412265042709431239", "14068700 675 17988926686843894305", "14117953 113 18343586239762267407", "14150022 121 17346322544412129376", "14251764 18 18272373079260210082", "15021287 119 18343302600575505399", "15183329 4 16081366341215933399", "15198563 99 18115023000458617525", "15264996 74 17987513725031217801", "15320294 125 17131544051244437407", "15419008 47 17821722850049193053", "15439362 3 18049158062589044533", "15849732 13 17989205967123672663", "15927050 60 17760369894385563177", "16087824 20 18265615378345223685", "16126227 98 9367336042324801874", "18006028 8 18408886235024426038", "19301679 30 18265896865552468138", "20028762 73 18131634491034961535", "20238998 120 18342738511855221433", "21236236 1 18339362959333004528", "21267235 1 18410296903931559044", "21792934 111 18411693301332891480", "21792961 116 18040990713654149895", "22224240 67 17060337427176546262", "22311459 1 18411139138945899926", "23559900 14 18265331884368919555", "24771293 8 18202570600376277680", "249057 3 18341331189064832319", "283562 15 18264490598384582682", "3004659 81 17894348895608427752", "3103668 31 18115583739379730285", "3178227 256 18336560399389972667", "335352 9 18410577322378366487", "3383291 50 18334012795871610082", "3633792 109 17167865257841555790", "437815 12 18334012813610043701", "484989 97 18335977597501999964", "5104073 3 18268986481005502242", "5219985 9 18413389838799441144", "58083652 198 18335706065669621481", "5969126 39 18411978031757551781", "6004065 56 18339923830801758011", "9663363 56 18409161112736295250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 2155, 10, -2 }, { 336, 10, -2 }, { 95, 10, -2 }, { 84, 10, -2 }, { 499, 10, -2 }, { 3, 10, -2 }, { -1778, 10, -2 }, { -103, 10, -2 }, { -58, 10, -2 }, { 34, 10, -2 }, { 136, 10, -2 }, { -25, 10, -2 }, { -59, 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 { 1277453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3128, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 45, 36, 48, 13, 23, 37, 26, 12, 38, 6, 42, 33, 30, 17, 18, 51, 44, 27, 14, 21, 10, 46, 29, 9, 7, 15, 20, 43, 41, 3, 34, 5, 39, 8, 22, 4, 50, 32, 31, 2, 35, 25, 28, 49, 16, 11, 24, 19, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.3", "11 0.36", "12 0.18", "13 0.09", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.63", "6 -0.55", "7 0.12", "8 0.12", "9 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 { 64, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 13 19 20 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 7 12 14 15 17 18 rings", "7 4 5 7 8 9 10 12 rings" } } }, count { heavy-atom 30, 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 9 } } }