PC-Compounds ::= { { id { id cid 6761 }, 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 { cl, s, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27 }, aid2 { 24, 18, 19, 15, 10, 11, 12, 14, 16, 17, 15, 43, 44, 8, 9, 15, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 18, 20, 19, 21, 22, 23, 24, 45, 25, 46, 26, 47, 27, 48, 26, 27, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, 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 { { -57772, 10, -4 }, { -25616, 10, -4 }, { 57468, 10, -4 }, { 16166, 10, -4 }, { -14911, 10, -4 }, { 68571, 10, -4 }, { 45336, 10, -4 }, { 37656, 10, -4 }, { 36457, 10, -4 }, { 24331, 10, -4 }, { 23178, 10, -4 }, { 3257, 10, -4 }, { -4995, 10, -4 }, { -7877, 10, -4 }, { 57554, 10, -4 }, { -28047, 10, -4 }, { -829, 10, -3 }, { -3409, 10, -3 }, { -12375, 10, -4 }, { -35787, 10, -4 }, { 239, 10, -3 }, { -47148, 10, -4 }, { -5818, 10, -4 }, { -48779, 10, -4 }, { 884, 10, -3 }, { -54453, 10, -4 }, { 4754, 10, -4 }, { 48373, 10, -4 }, { 43677, 10, -4 }, { 35806, 10, -4 }, { 34339, 10, -4 }, { 41649, 10, -4 }, { 19444, 10, -4 }, { 26197, 10, -4 }, { 24995, 10, -4 }, { 16996, 10, -4 }, { 4642, 10, -4 }, { -2485, 10, -4 }, { -319, 10, -4 }, { -14322, 10, -4 }, { -13581, 10, -4 }, { 1782, 10, -4 }, { 77422, 10, -4 }, { 68334, 10, -4 }, { -31939, 10, -4 }, { 5822, 10, -4 }, { -51776, 10, -4 }, { -8895, 10, -4 }, { 16965, 10, -4 }, { -64535, 10, -4 }, { 9725, 10, -4 } }, y { { -28384, 10, -4 }, { 20339, 10, -4 }, { 9078, 10, -4 }, { -11926, 10, -4 }, { 594, 10, -4 }, { -11003, 10, -4 }, { -9931, 10, -4 }, { -15854, 10, -4 }, { -255, 10, -4 }, { -21865, 10, -4 }, { -6797, 10, -4 }, { -17673, 10, -4 }, { -21768, 10, -4 }, { -10416, 10, -4 }, { -2865, 10, -4 }, { -1952, 10, -4 }, { 13112, 10, -4 }, { 6433, 10, -4 }, { 22991, 10, -4 }, { -12697, 10, -4 }, { 1641, 10, -3 }, { 3904, 10, -4 }, { 35416, 10, -4 }, { -15136, 10, -4 }, { 28794, 10, -4 }, { -6846, 10, -4 }, { 38294, 10, -4 }, { -18045, 10, -4 }, { -23595, 10, -4 }, { -8118, 10, -4 }, { 8742, 10, -4 }, { 3155, 10, -4 }, { -25362, 10, -4 }, { -30657, 10, -4 }, { -14831, 10, -4 }, { 767, 10, -4 }, { -26451, 10, -4 }, { -10419, 10, -4 }, { -30083, 10, -4 }, { -2609, 10, -3 }, { -14037, 10, -4 }, { -7824, 10, -4 }, { -7336, 10, -4 }, { -20878, 10, -4 }, { -19376, 10, -4 }, { 9866, 10, -4 }, { 10308, 10, -4 }, { 43008, 10, -4 }, { 31015, 10, -4 }, { -858, 10, -3 }, { 47932, 10, -4 } }, z { { -8726, 10, -4 }, { 1477, 10, -3 }, { -2849, 10, -4 }, { 484, 10, -3 }, { -6726, 10, -4 }, { -1153, 10, -4 }, { 5032, 10, -4 }, { -6772, 10, -4 }, { 12832, 10, -4 }, { -2266, 10, -4 }, { 16691, 10, -4 }, { 8623, 10, -4 }, { -3616, 10, -4 }, { -13435, 10, -4 }, { 32, 10, -4 }, { -2034, 10, -4 }, { -6033, 10, -4 }, { 7541, 10, -4 }, { 3144, 10, -4 }, { -6938, 10, -4 }, { -14664, 10, -4 }, { 12107, 10, -4 }, { 374, 10, -3 }, { -2402, 10, -4 }, { -14063, 10, -4 }, { 7155, 10, -4 }, { -4827, 10, -4 }, { 1178, 10, -3 }, { -11689, 10, -4 }, { -14351, 10, -4 }, { 6896, 10, -4 }, { 21873, 10, -4 }, { -11403, 10, -4 }, { 4042, 10, -4 }, { 2395, 10, -3 }, { 2168, 10, -3 }, { 15076, 10, -4 }, { 14514, 10, -4 }, { -9004, 10, -4 }, { 179, 10, -4 }, { -22069, 10, -4 }, { -17764, 10, -4 }, { -4494, 10, -4 }, { 1179, 10, -4 }, { -14596, 10, -4 }, { -22603, 10, -4 }, { 19589, 10, -4 }, { 10904, 10, -4 }, { -2092, 10, -3 }, { 10818, 10, -4 }, { -4324, 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 "00001A6900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771472, 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 { 40627, 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 { "10006869 2 18048587124095938883", "10165383 225 17632295631961149066", "10369192 42 17203321218277413862", "10498660 4 18190452766994290084", "10670039 82 18263373508421047974", "1100329 8 18264490766152648595", "11135609 187 17971480843136311052", "11595378 159 18189321386930841234", "12156800 1 16341211729448793296", "12166972 35 17530685411989725134", "12623949 98 17560812004257300351", "12788726 201 18188202105098966800", "13004483 165 17901659381202700747", "13782708 43 17775284928847191790", "14347332 77 18191299387027867234", "14394314 77 18339652221123112664", "14400156 266 18271536325268555789", "144659 178 17913761997226084143", "14784336 7 17983862469214267257", "14787075 74 18114181955772598426", "14840074 17 18408611357017638600", "14955137 171 18340207504622096771", "15575132 122 18260268508384220828", "15927050 60 17547293762375426236", "17980427 23 17988646277377463469", "1813 80 18334008397914086973", "18222031 100 18336533993498357371", "18336668 15 18187367648893599197", "18393751 57 17982986107402766434", "20642791 178 18335998527383586917", "21421861 104 18267612211503389689", "23559900 14 18339632469337846195", "25019877 29 17632295709513472942", "392239 28 18334863770942599640", "4098825 35 18129953274301941806", "469060 322 18261114024140996576", "5283173 99 11169922692295773455", "6287921 2 18271813380333001862", "9996256 80 18341332193881535442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54055, 10, -2 }, { 1246, 10, -2 }, { 382, 10, -2 }, { 137, 10, -2 }, { 822, 10, -2 }, { 322, 10, -2 }, { 11, 10, -2 }, { -887, 10, -2 }, { 122, 10, -2 }, { -132, 10, -2 }, { -84, 10, -2 }, { -23, 10, -2 }, { 31, 10, -2 }, { -151, 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 { 1136963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3046, 10, -1 } } } } }, 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 { 3, 35, 150, 31, 142, 113, 116, 66, 16, 153, 23, 49, 124, 41, 17, 84, 70, 55, 9, 90, 109, 20, 25, 46, 72, 136, 85, 129, 128, 5, 78, 30, 4, 75, 45, 152, 79, 105, 117, 43, 149, 83, 42, 1, 121, 52, 32, 8, 104, 92, 89, 119, 77, 21, 86, 96, 57, 74, 68, 38, 108, 54, 123, 37, 131, 64, 58, 93, 39, 112, 140, 29, 51, 95, 146, 11, 48, 56, 53, 65, 97, 110, 69, 2, 98, 62, 134, 33, 28, 125, 44, 71, 147, 106, 102, 135, 101, 59, 10, 87, 26, 13, 141, 94, 63, 81, 122, 114, 24, 99, 47, 133, 143, 34, 12, 91, 36, 80, 127, 132, 40, 7, 88, 60, 120, 15, 103, 137, 130, 76, 6, 138, 27, 82, 22, 111, 144, 115, 14, 145, 18, 61, 126, 67, 139, 50, 19, 73, 151, 118, 107, 100, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.27", "11 0.27", "12 0.27", "14 0.37", "15 0.57", "16 0.1", "17 0.1", "18 0.1", "19 0.1", "2 -0.2", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.81", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.8", "7 0.06" } }, { 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 { 66, 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 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "6 16 18 20 22 24 26 rings", "6 17 19 21 23 25 27 rings", "6 2 5 16 17 18 19 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 27, 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 } } }