PC-Compounds ::= { { id { id cid 179337 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 17, 20, 13, 14, 15, 21, 28, 60, 33, 34, 7, 8, 12, 9, 35, 36, 10, 37, 38, 11, 39, 40, 11, 41, 42, 43, 44, 13, 45, 46, 47, 48, 18, 19, 16, 17, 20, 25, 24, 22, 49, 23, 50, 26, 22, 23, 51, 52, 29, 30, 27, 53, 28, 54, 28, 55, 31, 56, 32, 57, 33, 58, 33, 59, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 42593, 10, -4 }, { -26076, 10, -4 }, { 23825, 10, -4 }, { 84125, 10, -4 }, { -16521, 10, -4 }, { -5965, 10, -3 }, { -69701, 10, -4 }, { -65373, 10, -4 }, { -81637, 10, -4 }, { -77168, 10, -4 }, { -87838, 10, -4 }, { -48099, 10, -4 }, { -37137, 10, -4 }, { -13669, 10, -4 }, { 3271, 10, -3 }, { 45603, 10, -4 }, { 29709, 10, -4 }, { -2539, 10, -4 }, { -12337, 10, -4 }, { 52275, 10, -4 }, { 11504, 10, -4 }, { 1009, 10, -3 }, { 291, 10, -4 }, { 17764, 10, -4 }, { 52263, 10, -4 }, { 65269, 10, -4 }, { 65153, 10, -4 }, { 71567, 10, -4 }, { 7394, 10, -4 }, { 16652, 10, -4 }, { -4136, 10, -4 }, { 5123, 10, -4 }, { -5271, 10, -4 }, { -26758, 10, -4 }, { -65269, 10, -4 }, { -73186, 10, -4 }, { -68595, 10, -4 }, { -58216, 10, -4 }, { -89178, 10, -4 }, { -7839, 10, -3 }, { -81552, 10, -4 }, { -73617, 10, -4 }, { -95674, 10, -4 }, { -9261, 10, -3 }, { -44004, 10, -4 }, { -50842, 10, -4 }, { -4025, 10, -3 }, { -344, 10, -2 }, { -3596, 10, -4 }, { -20753, 10, -4 }, { 18693, 10, -4 }, { 1345, 10, -4 }, { 47372, 10, -4 }, { 70323, 10, -4 }, { 70042, 10, -4 }, { 8151, 10, -4 }, { 24656, 10, -4 }, { -11814, 10, -4 }, { 4293, 10, -4 }, { 86996, 10, -4 }, { -30811, 10, -4 }, { -23321, 10, -4 }, { -34956, 10, -4 } }, y { { -16026, 10, -4 }, { 23506, 10, -4 }, { 7526, 10, -4 }, { 15115, 10, -4 }, { -41962, 10, -4 }, { 8465, 10, -4 }, { 8327, 10, -4 }, { 13451, 10, -4 }, { -477, 10, -4 }, { 4817, 10, -4 }, { 3911, 10, -4 }, { 16537, 10, -4 }, { 15673, 10, -4 }, { 19529, 10, -4 }, { 1244, 10, -4 }, { 635, 10, -3 }, { -10617, 10, -4 }, { 22042, 10, -4 }, { 13028, 10, -4 }, { -229, 10, -3 }, { 1147, 10, -3 }, { 17999, 10, -4 }, { 8985, 10, -4 }, { -18717, 10, -4 }, { 18142, 10, -4 }, { 529, 10, -4 }, { 20965, 10, -4 }, { 12238, 10, -4 }, { -16669, 10, -4 }, { -2855, 10, -3 }, { -24486, 10, -4 }, { -36367, 10, -4 }, { -34335, 10, -4 }, { -39352, 10, -4 }, { 4322, 10, -4 }, { 185, 10, -2 }, { 23899, 10, -4 }, { 12959, 10, -4 }, { -56, 10, -4 }, { -10931, 10, -4 }, { 8994, 10, -4 }, { -5269, 10, -4 }, { -3131, 10, -4 }, { 13706, 10, -4 }, { 12913, 10, -4 }, { 27036, 10, -4 }, { 19848, 10, -4 }, { 5107, 10, -4 }, { 2714, 10, -3 }, { 1114, 10, -3 }, { 20149, 10, -4 }, { 3943, 10, -4 }, { 25089, 10, -4 }, { -6282, 10, -4 }, { 30089, 10, -4 }, { -9116, 10, -4 }, { -3025, 10, -3 }, { -22385, 10, -4 }, { -4402, 10, -3 }, { 23555, 10, -4 }, { -29234, 10, -4 }, { -41365, 10, -4 }, { -46316, 10, -4 } }, z { { -9956, 10, -4 }, { -2981, 10, -4 }, { 14126, 10, -4 }, { -1093, 10, -3 }, { 2752, 10, -4 }, { -5271, 10, -4 }, { -15992, 10, -4 }, { 7314, 10, -4 }, { -12254, 10, -4 }, { 11813, 10, -4 }, { 962, 10, -4 }, { -919, 10, -3 }, { 1309, 10, -4 }, { 1271, 10, -4 }, { 5797, 10, -4 }, { 2644, 10, -4 }, { -194, 10, -4 }, { -6672, 10, -4 }, { 13488, 10, -4 }, { -6095, 10, -4 }, { 9903, 10, -4 }, { -2343, 10, -4 }, { 17818, 10, -4 }, { 565, 10, -4 }, { 6778, 10, -4 }, { -10746, 10, -4 }, { 2182, 10, -4 }, { -6491, 10, -4 }, { -8512, 10, -4 }, { 10377, 10, -4 }, { -7777, 10, -4 }, { 11111, 10, -4 }, { 2035, 10, -4 }, { -6838, 10, -4 }, { -2519, 10, -3 }, { -18211, 10, -4 }, { 6314, 10, -4 }, { 1556, 10, -3 }, { -20195, 10, -4 }, { -11476, 10, -4 }, { 20949, 10, -4 }, { 14291, 10, -4 }, { 3966, 10, -4 }, { -306, 10, -4 }, { -18711, 10, -4 }, { -10881, 10, -4 }, { 10916, 10, -4 }, { 2548, 10, -4 }, { -16204, 10, -4 }, { 20079, 10, -4 }, { -8621, 10, -4 }, { 27385, 10, -4 }, { 13563, 10, -4 }, { -17543, 10, -4 }, { 5502, 10, -4 }, { -16295, 10, -4 }, { 17539, 10, -4 }, { -15144, 10, -4 }, { 1878, 10, -3 }, { -7041, 10, -4 }, { -5744, 10, -4 }, { -17041, 10, -4 }, { -4794, 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 "0002BC8900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008551, 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 { 50808, 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 { "10258939 38 17532089410934700213", "10299344 5 17632859720223620917", "10674148 151 16845288341556111688", "11136131 41 18115300073352448731", "11578080 2 15767771404728365770", "12522641 33 18335139782900614769", "13150687 139 18336837416216873606", "13347071 3 18126840724425005279", "1361 2 18335984194508228816", "13617811 41 18334016090069496844", "13692114 37 18201427087441770978", "14068700 686 18190456056997943557", "14347424 109 8070017857965229790", "14394314 77 18270967843814397553", "1454969 45 18408885127007740589", "15131766 46 14853606694440858574", "15444296 7 18114189678229234005", "18365409 1 18337112387816630431", "18608769 82 18410856594764717807", "19319366 153 18337381648244402815", "21133410 62 18189878878577259927", "21133410 90 17130991031171215875", "21344244 181 17775011146193558886", "21360443 126 18409166653734607092", "21521721 280 18413390934063633217", "23516275 137 17203068308717473623", "23576562 1 18117290349193377420", "404807 78 18040727991301563891", "4258327 124 18115041813222254724", "437795 51 17988920093747172401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6751, 10, -1 }, { 2173, 10, -2 }, { 419, 10, -2 }, { 134, 10, -2 }, { 2417, 10, -2 }, { 554, 10, -2 }, { 12, 10, -2 }, { -1388, 10, -2 }, { -651, 10, -2 }, { 14, 10, -2 }, { 32, 10, -2 }, { 53, 10, -2 }, { -6, 10, -2 }, { -9, 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 { 146095, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 70, 94, 92, 41, 11, 88, 74, 140, 13, 22, 103, 96, 101, 72, 119, 91, 29, 35, 121, 75, 97, 134, 59, 106, 68, 67, 28, 104, 137, 127, 76, 47, 19, 12, 131, 55, 142, 51, 25, 112, 118, 129, 120, 61, 31, 143, 77, 50, 71, 17, 109, 89, 82, 122, 105, 84, 14, 49, 23, 85, 80, 1, 130, 20, 125, 83, 95, 117, 45, 144, 81, 21, 3, 90, 4, 63, 100, 124, 78, 24, 102, 116, 107, 9, 44, 99, 46, 27, 39, 60, 98, 53, 57, 110, 135, 16, 115, 113, 133, 108, 43, 5, 52, 136, 73, 111, 33, 114, 79, 126, 40, 26, 36, 37, 7, 139, 8, 93, 86, 87, 15, 123, 42, 34, 54, 138, 146, 6, 64, 62, 18, 128, 32, 10, 66, 56, 141, 58, 30, 132, 145, 65, 48, 38, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "12 0.27", "13 0.28", "14 0.08", "15 0.06", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.04", "21 0.08", "22 -0.15", "23 -0.15", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.14", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.53", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.45", "7 0.27", "8 0.27" } }, { 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 { 92, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "5 1 15 16 17 20 rings", "6 14 18 19 21 22 23 rings", "6 16 20 25 26 27 28 rings", "6 24 29 30 31 32 33 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 34, 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 } } }