PC-Compounds ::= { { id { id cid 53301900 }, 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, 64, 65, 66, 67 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 11, 13, 31, 35, 36, 8, 9, 11, 11, 12, 13, 31, 32, 59, 10, 16, 14, 37, 38, 13, 17, 15, 39, 40, 18, 19, 23, 24, 20, 41, 21, 42, 25, 43, 26, 44, 21, 45, 46, 25, 26, 28, 29, 47, 30, 48, 49, 50, 29, 30, 31, 34, 51, 52, 53, 54, 33, 55, 56, 35, 57, 58, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 14218, 10, -4 }, { 24157, 10, -4 }, { -54234, 10, -4 }, { -57481, 10, -4 }, { 29247, 10, -4 }, { 1872, 10, -3 }, { -47626, 10, -4 }, { 36357, 10, -4 }, { 31339, 10, -4 }, { 34619, 10, -4 }, { 20301, 10, -4 }, { 9236, 10, -4 }, { 25442, 10, -4 }, { 2402, 10, -3 }, { -499, 10, -3 }, { 45239, 10, -4 }, { 41538, 10, -4 }, { 31095, 10, -4 }, { 10145, 10, -4 }, { 52134, 10, -4 }, { 50284, 10, -4 }, { 10421, 10, -4 }, { -1392, 10, -3 }, { -9275, 10, -4 }, { 24296, 10, -4 }, { 3347, 10, -4 }, { -31422, 10, -4 }, { 3147, 10, -4 }, { -27135, 10, -4 }, { -22492, 10, -4 }, { -45199, 10, -4 }, { -60716, 10, -4 }, { -63757, 10, -4 }, { 176, 10, -3 }, { -5397, 10, -3 }, { -48844, 10, -4 }, { 42089, 10, -4 }, { 27678, 10, -4 }, { 1089, 10, -3 }, { 11092, 10, -4 }, { 47595, 10, -4 }, { 4024, 10, -3 }, { 41871, 10, -4 }, { 4436, 10, -4 }, { 59031, 10, -4 }, { 55652, 10, -4 }, { -10726, 10, -4 }, { -2525, 10, -4 }, { 29918, 10, -4 }, { -7464, 10, -4 }, { -682, 10, -3 }, { 8338, 10, -4 }, { -33923, 10, -4 }, { -25486, 10, -4 }, { -68265, 10, -4 }, { -61033, 10, -4 }, { -63612, 10, -4 }, { -73952, 10, -4 }, { -39903, 10, -4 }, { 11568, 10, -4 }, { -3612, 10, -4 }, { -3796, 10, -4 }, { -43724, 10, -4 }, { -54427, 10, -4 }, { -38507, 10, -4 }, { -4952, 10, -3 }, { -51983, 10, -4 } }, y { { 13718, 10, -4 }, { 35736, 10, -4 }, { 22925, 10, -4 }, { -30953, 10, -4 }, { 3992, 10, -4 }, { 24766, 10, -4 }, { 10099, 10, -4 }, { 4438, 10, -4 }, { -7403, 10, -4 }, { 15243, 10, -4 }, { 14104, 10, -4 }, { 35269, 10, -4 }, { 26172, 10, -4 }, { -19642, 10, -4 }, { 30991, 10, -4 }, { -5761, 10, -4 }, { 15894, 10, -4 }, { -31286, 10, -4 }, { -19355, 10, -4 }, { -5132, 10, -4 }, { 5696, 10, -4 }, { -42362, 10, -4 }, { 30758, 10, -4 }, { 27251, 10, -4 }, { -42646, 10, -4 }, { -30715, 10, -4 }, { 23043, 10, -4 }, { -54504, 10, -4 }, { 26785, 10, -4 }, { 23279, 10, -4 }, { 18891, 10, -4 }, { 4893, 10, -4 }, { -8153, 10, -4 }, { -54921, 10, -4 }, { -19289, 10, -4 }, { -4182, 10, -3 }, { -9111, 10, -4 }, { -5016, 10, -4 }, { 37846, 10, -4 }, { 44433, 10, -4 }, { -14235, 10, -4 }, { 24275, 10, -4 }, { -31811, 10, -4 }, { -10416, 10, -4 }, { -13066, 10, -4 }, { 6217, 10, -4 }, { 33631, 10, -4 }, { 27508, 10, -4 }, { -5167, 10, -3 }, { -30362, 10, -4 }, { -54902, 10, -4 }, { -63541, 10, -4 }, { 26625, 10, -4 }, { 2077, 10, -3 }, { 12394, 10, -4 }, { 3414, 10, -4 }, { -6563, 10, -4 }, { -11402, 10, -4 }, { 6545, 10, -4 }, { -54978, 10, -4 }, { -63955, 10, -4 }, { -4624, 10, -3 }, { -16403, 10, -4 }, { -21409, 10, -4 }, { -39367, 10, -4 }, { -44405, 10, -4 }, { -50471, 10, -4 } }, z { { -24694, 10, -4 }, { 1502, 10, -3 }, { -7629, 10, -4 }, { 2708, 10, -4 }, { -10024, 10, -4 }, { -4815, 10, -4 }, { 10524, 10, -4 }, { 2327, 10, -4 }, { -18956, 10, -4 }, { 10989, 10, -4 }, { -13939, 10, -4 }, { -8436, 10, -4 }, { 741, 10, -3 }, { -1426, 10, -3 }, { -6253, 10, -4 }, { 6183, 10, -4 }, { 23186, 10, -4 }, { -11277, 10, -4 }, { -12851, 10, -4 }, { 18322, 10, -4 }, { 26824, 10, -4 }, { -5479, 10, -4 }, { -16967, 10, -4 }, { 6484, 10, -4 }, { -6886, 10, -4 }, { -846, 10, -3 }, { -2207, 10, -4 }, { -778, 10, -4 }, { -14943, 10, -4 }, { 8506, 10, -4 }, { -94, 10, -4 }, { 13753, 10, -4 }, { 6508, 10, -4 }, { 14419, 10, -4 }, { 10034, 10, -4 }, { 5753, 10, -4 }, { -20303, 10, -4 }, { -29022, 10, -4 }, { -18974, 10, -4 }, { -2714, 10, -4 }, { -89, 10, -4 }, { 29984, 10, -4 }, { -12552, 10, -4 }, { -15179, 10, -4 }, { 21054, 10, -4 }, { 36248, 10, -4 }, { -26949, 10, -4 }, { 14986, 10, -4 }, { -4631, 10, -4 }, { -7395, 10, -4 }, { -5351, 10, -4 }, { -4208, 10, -4 }, { -23431, 10, -4 }, { 18639, 10, -4 }, { 11158, 10, -4 }, { 246, 10, -2 }, { -4351, 10, -4 }, { 8919, 10, -4 }, { 16055, 10, -4 }, { 19292, 10, -4 }, { 17474, 10, -4 }, { 18126, 10, -4 }, { 7431, 10, -4 }, { 20781, 10, -4 }, { 312, 10, -3 }, { 16364, 10, -4 }, { -15, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032D528C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 933189, 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 { 50772, 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 { "10794284 68 17829614217022446208", "12422481 6 18341893026141097801", "12758862 65 17701826479548623734", "13561361 72 18410576214551032531", "14705955 166 16260315303659244282", "15320291 9 17546729717680766911", "17909252 39 17906739102789118138", "19315092 285 17628620973695669265", "19611394 137 16970812703868716906", "20764821 26 18191046627969999159", "20775530 9 17617954525373903501", "23572383 38 18336823083673694901", "24941158 1 16414661287900535214", "325973 47 16611114681917824359", "392239 28 17703491243095231792", "437795 96 18409164403530803791", "44426695 316 17412771744316857219", "50080093 196 18126279981609994735", "50742298 180 17899416669308531003", "59444896 2 17534066543838067852", "6176135 31 18411707612527619987", "86090 222 18341058427732252834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70244, 10, -2 }, { 1271, 10, -2 }, { 784, 10, -2 }, { 211, 10, -2 }, { 1869, 10, -2 }, { 1059, 10, -2 }, { 3, 10, -1 }, { 159, 10, -2 }, { 713, 10, -2 }, { 163, 10, -2 }, { -25, 10, -2 }, { -232, 10, -2 }, { -67, 10, -2 }, { 317, 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 { 1507537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 48, 50, 28, 55, 65, 51, 66, 68, 25, 40, 58, 38, 57, 61, 27, 67, 37, 18, 69, 46, 23, 60, 32, 19, 5, 53, 52, 14, 11, 59, 43, 3, 8, 70, 33, 56, 42, 47, 2, 17, 29, 49, 30, 41, 45, 24, 54, 63, 13, 21, 36, 22, 64, 12, 20, 34, 16, 15, 4, 39, 44, 6, 35, 9, 7, 31, 10, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.54", "32 0.3", "35 0.28", "36 0.28", "4 -0.56", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "53 0.15", "54 0.15", "59 0.37", "6 -0.42", "7 -0.73", "8 0.12", "9 0.44" } }, { 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 { 11, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 7 donor", "6 14 18 19 22 25 26 rings", "6 15 23 24 27 29 30 rings", "6 5 6 8 10 11 13 rings", "6 8 10 16 17 20 21 rings" } } }, count { heavy-atom 36, 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 2 } } }