PC-Compounds ::= { { id { id cid 70521001 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 14, 17, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 13, 37, 38, 39, 14, 15, 40, 16, 16, 41, 42, 18, 19, 20, 43, 21, 44, 22, 45, 22, 46, 47 }, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -4058, 10, -4 }, { -32899, 10, -4 }, { 43597, 10, -4 }, { 35114, 10, -4 }, { 58445, 10, -4 }, { 20306, 10, -4 }, { 66554, 10, -4 }, { 12244, 10, -4 }, { 8134, 10, -3 }, { -2415, 10, -4 }, { 89377, 10, -4 }, { -10852, 10, -4 }, { -7479, 10, -4 }, { -24352, 10, -4 }, { -20979, 10, -4 }, { -29416, 10, -4 }, { -39301, 10, -4 }, { -32108, 10, -4 }, { -52947, 10, -4 }, { -38561, 10, -4 }, { -59402, 10, -4 }, { -52208, 10, -4 }, { 42488, 10, -4 }, { 39656, 10, -4 }, { 39475, 10, -4 }, { 35867, 10, -4 }, { 62288, 10, -4 }, { 59645, 10, -4 }, { 19568, 10, -4 }, { 16179, 10, -4 }, { 6549, 10, -3 }, { 62562, 10, -4 }, { 16228, 10, -4 }, { 13628, 10, -4 }, { 85447, 10, -4 }, { 82442, 10, -4 }, { 85728, 10, -4 }, { 88741, 10, -4 }, { 9992, 10, -3 }, { -105, 10, -3 }, { -24927, 10, -4 }, { -39929, 10, -4 }, { -21439, 10, -4 }, { -58598, 10, -4 }, { -32955, 10, -4 }, { -70027, 10, -4 }, { -57233, 10, -4 } }, y { { 2664, 10, -4 }, { 3085, 10, -4 }, { -2323, 10, -4 }, { 9926, 10, -4 }, { -623, 10, -4 }, { 9132, 10, -4 }, { -12768, 10, -4 }, { 21406, 10, -4 }, { -11241, 10, -4 }, { 19794, 10, -4 }, { -23436, 10, -4 }, { 11884, 10, -4 }, { 26545, 10, -4 }, { 10723, 10, -4 }, { 25384, 10, -4 }, { 17472, 10, -4 }, { -7384, 10, -4 }, { -15849, 10, -4 }, { -9472, 10, -4 }, { -26403, 10, -4 }, { -20024, 10, -4 }, { -2849, 10, -3 }, { -4356, 10, -4 }, { -11081, 10, -4 }, { 18765, 10, -4 }, { 11625, 10, -4 }, { 8397, 10, -4 }, { 812, 10, -4 }, { 8023, 10, -4 }, { -105, 10, -4 }, { -14047, 10, -4 }, { -21824, 10, -4 }, { 30267, 10, -4 }, { 23503, 10, -4 }, { -2336, 10, -4 }, { -9797, 10, -4 }, { -32465, 10, -4 }, { -24997, 10, -4 }, { -22124, 10, -4 }, { 32737, 10, -4 }, { 30656, 10, -4 }, { 16788, 10, -4 }, { -14567, 10, -4 }, { -2905, 10, -4 }, { -33019, 10, -4 }, { -2165, 10, -3 }, { -36711, 10, -4 } }, z { { 2246, 10, -3 }, { 11338, 10, -4 }, { -1417, 10, -4 }, { 2141, 10, -4 }, { 1864, 10, -4 }, { -1694, 10, -4 }, { -2712, 10, -4 }, { 2623, 10, -4 }, { 848, 10, -4 }, { -534, 10, -4 }, { -3376, 10, -4 }, { 7263, 10, -4 }, { -11642, 10, -4 }, { 3954, 10, -4 }, { -14951, 10, -4 }, { -7152, 10, -4 }, { 4943, 10, -4 }, { -3492, 10, -4 }, { 6934, 10, -4 }, { -9939, 10, -4 }, { 488, 10, -4 }, { -7949, 10, -4 }, { -12141, 10, -4 }, { 3882, 10, -4 }, { -2686, 10, -4 }, { 12958, 10, -4 }, { -3048, 10, -4 }, { 12669, 10, -4 }, { -12596, 10, -4 }, { 2471, 10, -4 }, { -13553, 10, -4 }, { 2018, 10, -4 }, { -2495, 10, -4 }, { 13295, 10, -4 }, { -4051, 10, -4 }, { 11659, 10, -4 }, { 1622, 10, -4 }, { -14192, 10, -4 }, { -747, 10, -4 }, { -17842, 10, -4 }, { -23586, 10, -4 }, { -9824, 10, -4 }, { -5095, 10, -4 }, { 13491, 10, -4 }, { -16477, 10, -4 }, { 2038, 10, -4 }, { -12961, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043410A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514582, 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 { 25372, 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 { "10291535 26 8718824314290397948", "11393246 34 18412543193708522238", "117089 54 17901955458657982643", "11809386 21 18113890525198793960", "11963148 33 18337387120819000582", "125118 31 9439103357895702134", "12633257 1 15480996859465356759", "12643181 29 18338794516021258381", "12760667 363 18408887360189897683", "13383665 225 14707744279610977047", "13631057 29 18335983086944184656", "13690498 29 18186798058878767548", "13757389 114 17751632161585553541", "14251751 18 18343301496114795236", "14508225 48 17603585261393301821", "14556957 393 16588318150592277998", "14931854 50 17385436614308758090", "15163728 17 12902087761996796489", "15183329 4 15791451505419988434", "15461852 350 18335989684699870662", "16120349 21 18343026579389602331", "17780758 139 17846782879644461832", "18603816 31 17632283615149103535", "18643901 69 18335706018013076077", "21033648 29 13110425458721466179", "21307412 95 18040996306403527243", "21637258 2 18059855112314670345", "21756936 100 9223228542166552833", "22864921 47 18116132434594912146", "229767 44 17845934134273279358", "23522609 53 18051167849569976952", "23559900 14 17986102136304290057", "270888 7 8394848235341430950", "2838139 119 11675147211537704591", "397830 11 18200861960261444208", "445580 204 7997972362671137990", "559249 180 18341897407424562011", "5718773 13 18411981382079910402", "57527585 21 13481062105615207479", "6138700 20 18408604781702452235", "636775 8 18272099241605887790", "7288768 16 11240009970434568069", "999808 66 17917991651491658782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45282, 10, -2 }, { 1977, 10, -2 }, { 339, 10, -2 }, { 13, 10, -1 }, { 5032, 10, -2 }, { 38, 10, -2 }, { -45, 10, -2 }, { 2318, 10, -2 }, { 214, 10, -2 }, { -279, 10, -2 }, { 15, 10, -1 }, { -104, 10, -2 }, { -35, 10, -2 }, { 16, 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 { 915086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 94, 156, 120, 117, 78, 59, 2, 26, 99, 41, 28, 155, 63, 97, 52, 3, 149, 138, 116, 65, 172, 127, 169, 50, 129, 114, 165, 9, 157, 25, 171, 143, 43, 170, 151, 154, 22, 54, 102, 122, 108, 58, 101, 90, 62, 139, 56, 168, 125, 96, 141, 57, 105, 131, 121, 109, 128, 133, 14, 10, 82, 4, 19, 148, 107, 118, 72, 47, 15, 84, 16, 106, 86, 150, 69, 60, 163, 98, 70, 33, 23, 115, 24, 147, 44, 158, 12, 79, 152, 81, 164, 136, 53, 119, 40, 85, 123, 64, 173, 104, 95, 111, 80, 87, 153, 35, 37, 137, 145, 91, 159, 31, 71, 93, 67, 46, 134, 132, 167, 88, 75, 5, 83, 76, 36, 162, 74, 55, 144, 77, 21, 92, 30, 6, 126, 73, 100, 68, 39, 32, 7, 17, 8, 140, 27, 42, 13, 11, 135, 124, 160, 142, 66, 110, 48, 146, 38, 112, 51, 113, 49, 29, 20, 45, 34, 130, 61, 89, 161, 18, 103, 166 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.11", "10 -0.14", "12 0.11", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "8 0.14" } }, { 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 { 9, 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 { "5", "1 1 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "6 10 12 13 14 15 16 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 1 } } }