PC-Compounds ::= { { id { id cid 52856310 }, 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 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 7, 16, 12, 24, 32, 26, 33, 8, 9, 14, 12, 15, 49, 20, 12, 13, 34, 10, 35, 36, 11, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 17, 47, 48, 19, 18, 50, 51, 21, 22, 20, 52, 23, 24, 53, 25, 54, 27, 28, 26, 26, 55, 29, 56, 30, 57, 31, 58, 31, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 13, below 34, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 12267, 10, -4 }, { 8452, 10, -4 }, { -33034, 10, -4 }, { -4815, 10, -3 }, { -5227, 10, -4 }, { -11336, 10, -4 }, { 17195, 10, -4 }, { -12586, 10, -4 }, { -1412, 10, -4 }, { 10739, 10, -4 }, { 15019, 10, -4 }, { -382, 10, -3 }, { -1615, 10, -3 }, { -13233, 10, -4 }, { -5386, 10, -4 }, { 19073, 10, -4 }, { -229, 10, -3 }, { -14519, 10, -4 }, { 28491, 10, -4 }, { 26874, 10, -4 }, { -18229, 10, -4 }, { -22104, 10, -4 }, { 34338, 10, -4 }, { -29521, 10, -4 }, { -33398, 10, -4 }, { -37105, 10, -4 }, { 39515, 10, -4 }, { 36402, 10, -4 }, { 46759, 10, -4 }, { 43645, 10, -4 }, { 48823, 10, -4 }, { -24749, 10, -4 }, { -55345, 10, -4 }, { -2184, 10, -3 }, { -975, 10, -3 }, { 971, 10, -4 }, { 19062, 10, -4 }, { 8587, 10, -4 }, { 6875, 10, -4 }, { 23543, 10, -4 }, { -7472, 10, -4 }, { -19632, 10, -4 }, { -24208, 10, -4 }, { -14477, 10, -4 }, { -23149, 10, -4 }, { -8328, 10, -4 }, { 3818, 10, -4 }, { -12465, 10, -4 }, { -21469, 10, -4 }, { 2392, 10, -4 }, { 5151, 10, -4 }, { 35444, 10, -4 }, { -1194, 10, -3 }, { -19311, 10, -4 }, { -38805, 10, -4 }, { 37974, 10, -4 }, { 32562, 10, -4 }, { 50767, 10, -4 }, { 45269, 10, -4 }, { 5446, 10, -3 }, { -25018, 10, -4 }, { -14582, 10, -4 }, { -28977, 10, -4 }, { -49258, 10, -4 }, { -5954, 10, -3 }, { -63805, 10, -4 } }, y { { -2657, 10, -4 }, { -2289, 10, -3 }, { 6147, 10, -4 }, { 27631, 10, -4 }, { -40538, 10, -4 }, { -11462, 10, -4 }, { 8808, 10, -4 }, { -33555, 10, -4 }, { -31243, 10, -4 }, { -36559, 10, -4 }, { -26861, 10, -4 }, { -22278, 10, -4 }, { -43201, 10, -4 }, { -51506, 10, -4 }, { 455, 10, -4 }, { -13467, 10, -4 }, { 1099, 10, -3 }, { 15391, 10, -4 }, { -9455, 10, -4 }, { 4497, 10, -4 }, { 8687, 10, -4 }, { 26174, 10, -4 }, { 13756, 10, -4 }, { 12764, 10, -4 }, { 30253, 10, -4 }, { 23547, 10, -4 }, { 9666, 10, -4 }, { 26816, 10, -4 }, { 18637, 10, -4 }, { 35787, 10, -4 }, { 31698, 10, -4 }, { -4764, 10, -4 }, { 38732, 10, -4 }, { -29228, 10, -4 }, { -29816, 10, -4 }, { -21234, 10, -4 }, { -38175, 10, -4 }, { -46225, 10, -4 }, { -25575, 10, -4 }, { -31078, 10, -4 }, { -49083, 10, -4 }, { -37694, 10, -4 }, { -50065, 10, -4 }, { -5959, 10, -3 }, { -48191, 10, -4 }, { -56252, 10, -4 }, { -2273, 10, -4 }, { 438, 10, -3 }, { -1183, 10, -3 }, { 19701, 10, -4 }, { 7082, 10, -4 }, { -15789, 10, -4 }, { 414, 10, -4 }, { 31458, 10, -4 }, { 38698, 10, -4 }, { -409, 10, -4 }, { 30275, 10, -4 }, { 15464, 10, -4 }, { 45954, 10, -4 }, { 38684, 10, -4 }, { -12803, 10, -4 }, { -148, 10, -3 }, { -8831, 10, -4 }, { 47838, 10, -4 }, { 36461, 10, -4 }, { 40606, 10, -4 } }, z { { 25302, 10, -4 }, { -19144, 10, -4 }, { 19658, 10, -4 }, { 10573, 10, -4 }, { -2958, 10, -4 }, { -23155, 10, -4 }, { 19188, 10, -4 }, { -13467, 10, -4 }, { 7677, 10, -4 }, { 15262, 10, -4 }, { 26305, 10, -4 }, { -18764, 10, -4 }, { -24709, 10, -4 }, { 2489, 10, -4 }, { -28748, 10, -4 }, { 20704, 10, -4 }, { -1814, 10, -3 }, { -10474, 10, -4 }, { 11602, 10, -4 }, { 11051, 10, -4 }, { 1182, 10, -4 }, { -15031, 10, -4 }, { 2961, 10, -4 }, { 828, 10, -3 }, { -7932, 10, -4 }, { 3724, 10, -4 }, { -9329, 10, -4 }, { 7399, 10, -4 }, { -1718, 10, -3 }, { -451, 10, -4 }, { -12741, 10, -4 }, { 23627, 10, -4 }, { 5239, 10, -4 }, { -9414, 10, -4 }, { 14668, 10, -4 }, { 4037, 10, -4 }, { 8288, 10, -4 }, { 19943, 10, -4 }, { 33534, 10, -4 }, { 31758, 10, -4 }, { -2792, 10, -3 }, { -33529, 10, -4 }, { -2192, 10, -3 }, { -4788, 10, -4 }, { 5795, 10, -4 }, { 1105, 10, -3 }, { -34026, 10, -4 }, { -36131, 10, -4 }, { -22541, 10, -4 }, { -2289, 10, -3 }, { -11096, 10, -4 }, { 6286, 10, -4 }, { 4275, 10, -4 }, { -24108, 10, -4 }, { -12063, 10, -4 }, { -13112, 10, -4 }, { 16966, 10, -4 }, { -26762, 10, -4 }, { 3009, 10, -4 }, { -18854, 10, -4 }, { 16214, 10, -4 }, { 2597, 10, -3 }, { 32872, 10, -4 }, { 5186, 10, -4 }, { -4621, 10, -4 }, { 11934, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032685F600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 860517, 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 { 45676, 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 { "11244481 83 17755025189742613882", "11505856 67 17901684974085649909", "11578080 2 17914362116490713961", "12156800 1 16834087792454867659", "12788726 201 17983833834661335431", "133893 2 17413038586682218449", "14251757 17 12895066267524893448", "14840074 17 18338802329426593379", "14932701 244 17691953178853983912", "14932702 115 16959524472745614734", "150020 26 17689974761971647680", "151778 21 18263923246037507016", "15351334 14 17480057458919307684", "1813 80 12901844774280684181", "19311894 1 18338505439801941692", "20600515 1 16821892095447566072", "21120745 212 17762909057618807453", "21756936 100 18042691774972080364", "21860390 5 17687733952835958089", "23559900 14 17905057949948072533", "24941158 1 17763215473660062041", "3044373 193 17762607405651001453", "35225 105 17916859248434773295", "469060 322 14708604234182014746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6407, 10, -1 }, { 845, 10, -2 }, { 693, 10, -2 }, { 298, 10, -2 }, { 468, 10, -2 }, { 517, 10, -2 }, { 3, 10, -1 }, { -138, 10, -1 }, { -62, 10, -2 }, { -559, 10, -2 }, { 76, 10, -2 }, { -27, 10, -2 }, { 184, 10, -2 }, { -305, 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 { 134511, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 94, 142, 112, 33, 126, 176, 120, 8, 151, 154, 16, 83, 14, 123, 156, 61, 89, 20, 2, 29, 149, 116, 108, 134, 86, 6, 81, 44, 79, 34, 84, 109, 118, 113, 28, 30, 49, 163, 133, 36, 23, 66, 162, 171, 4, 85, 169, 88, 32, 47, 140, 180, 65, 60, 1, 132, 90, 15, 157, 110, 115, 39, 17, 172, 82, 124, 148, 54, 11, 92, 64, 99, 96, 95, 22, 179, 70, 31, 159, 98, 128, 101, 68, 137, 160, 152, 48, 175, 18, 143, 97, 117, 106, 100, 147, 12, 146, 168, 153, 78, 93, 21, 63, 45, 56, 40, 150, 25, 53, 50, 177, 155, 67, 170, 125, 10, 121, 104, 41, 77, 35, 24, 74, 119, 141, 13, 57, 158, 58, 7, 122, 161, 136, 111, 167, 139, 178, 135, 72, 9, 26, 52, 71, 87, 91, 75, 5, 73, 37, 105, 59, 80, 55, 114, 102, 144, 173, 138, 38, 19, 27, 103, 62, 165, 131, 43, 69, 164, 107, 127, 76, 174, 166, 46, 145, 130, 129, 51, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.02", "11 0.18", "12 0.57", "14 0.27", "15 0.3", "16 -0.04", "17 0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.23", "21 -0.15", "22 -0.15", "23 0.05", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "4 -0.36", "49 0.37", "5 -0.81", "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 -0.73", "60 0.15", "7 -0.41", "8 0.33", "9 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 { 13, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 16 19 20 rings", "6 18 21 22 24 25 26 rings", "6 23 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }