PC-Compounds ::= { { id { id cid 24978678 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 12, 15, 24, 25, 29, 27, 30, 9, 11, 13, 12, 14, 38, 9, 10, 12, 33, 34, 35, 11, 36, 37, 15, 16, 17, 39, 40, 18, 20, 41, 19, 42, 43, 21, 44, 22, 23, 21, 45, 46, 25, 47, 26, 48, 28, 49, 50, 27, 27, 51, 52, 53, 54, 31, 55, 56, 32, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 33, parity any, 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 }, conformers { { x { { 24415, 10, -4 }, { -14449, 10, -4 }, { 21116, 10, -4 }, { -633, 10, -3 }, { -12257, 10, -4 }, { 15568, 10, -4 }, { -24904, 10, -4 }, { -1389, 10, -4 }, { 6216, 10, -4 }, { 8073, 10, -4 }, { 17075, 10, -4 }, { -14129, 10, -4 }, { 22641, 10, -4 }, { -38259, 10, -4 }, { 25249, 10, -4 }, { 26964, 10, -4 }, { -43539, 10, -4 }, { 32178, 10, -4 }, { -3518, 10, -3 }, { 33895, 10, -4 }, { 36502, 10, -4 }, { -24475, 10, -4 }, { -38159, 10, -4 }, { 31211, 10, -4 }, { -16749, 10, -4 }, { -30433, 10, -4 }, { -19728, 10, -4 }, { 24658, 10, -4 }, { -7501, 10, -4 }, { -5618, 10, -4 }, { 322, 10, -4 }, { 7016, 10, -4 }, { -3798, 10, -4 }, { -262, 10, -4 }, { 1188, 10, -3 }, { 3122, 10, -4 }, { 14381, 10, -4 }, { -23571, 10, -4 }, { -38477, 10, -4 }, { -44685, 10, -4 }, { 24857, 10, -4 }, { -53887, 10, -4 }, { -4398, 10, -3 }, { 34122, 10, -4 }, { 37183, 10, -4 }, { 4183, 10, -3 }, { -22251, 10, -4 }, { -46471, 10, -4 }, { 36864, 10, -4 }, { 38118, 10, -4 }, { -32921, 10, -4 }, { 17919, 10, -4 }, { 18623, 10, -4 }, { 32179, 10, -4 }, { -353, 10, -3 }, { -17917, 10, -4 }, { -12276, 10, -4 }, { -2962, 10, -4 }, { -197, 10, -4 }, { -3578, 10, -4 }, { 10828, 10, -4 }, { 12601, 10, -4 }, { 4591, 10, -4 }, { 13424, 10, -4 } }, y { { -32875, 10, -4 }, { -28613, 10, -4 }, { 1898, 10, -4 }, { 20792, 10, -4 }, { 3322, 10, -3 }, { -17352, 10, -4 }, { -26669, 10, -4 }, { -31178, 10, -4 }, { -1828, 10, -3 }, { -39713, 10, -4 }, { -29717, 10, -4 }, { -28785, 10, -4 }, { -5299, 10, -4 }, { -23912, 10, -4 }, { 4037, 10, -4 }, { -2913, 10, -4 }, { -10421, 10, -4 }, { 1576, 10, -3 }, { 1208, 10, -4 }, { 8809, 10, -4 }, { 18147, 10, -4 }, { 5716, 10, -4 }, { 7452, 10, -4 }, { 1383, 10, -4 }, { 16467, 10, -4 }, { 18204, 10, -4 }, { 22712, 10, -4 }, { -904, 10, -4 }, { 19103, 10, -4 }, { 31666, 10, -4 }, { 30049, 10, -4 }, { 40006, 10, -4 }, { -36203, 10, -4 }, { -9506, 10, -4 }, { -19424, 10, -4 }, { -46152, 10, -4 }, { -45884, 10, -4 }, { -27266, 10, -4 }, { -24426, 10, -4 }, { -31915, 10, -4 }, { -9806, 10, -4 }, { -9123, 10, -4 }, { -10288, 10, -4 }, { 23259, 10, -4 }, { 10715, 10, -4 }, { 2731, 10, -3 }, { 496, 10, -4 }, { 4027, 10, -4 }, { 10754, 10, -4 }, { -684, 10, -3 }, { 23017, 10, -4 }, { 7341, 10, -4 }, { -10038, 10, -4 }, { -1754, 10, -4 }, { 9297, 10, -4 }, { 19927, 10, -4 }, { 35004, 10, -4 }, { 21161, 10, -4 }, { 28951, 10, -4 }, { 39906, 10, -4 }, { 29829, 10, -4 }, { 38727, 10, -4 }, { 50616, 10, -4 }, { 37265, 10, -4 } }, z { { -19036, 10, -4 }, { -14432, 10, -4 }, { 16647, 10, -4 }, { 12536, 10, -4 }, { -11606, 10, -4 }, { -3264, 10, -4 }, { 6276, 10, -4 }, { 5399, 10, -4 }, { 7797, 10, -4 }, { -2857, 10, -4 }, { -9777, 10, -4 }, { -2156, 10, -4 }, { -6194, 10, -4 }, { 1497, 10, -4 }, { 3835, 10, -4 }, { -1924, 10, -3 }, { 6316, 10, -4 }, { 818, 10, -4 }, { 1562, 10, -4 }, { -22257, 10, -4 }, { -12227, 10, -4 }, { 9286, 10, -4 }, { -1055, 10, -3 }, { 26703, 10, -4 }, { 4898, 10, -4 }, { -14937, 10, -4 }, { -7213, 10, -4 }, { 40157, 10, -4 }, { 26649, 10, -4 }, { -24134, 10, -4 }, { 3359, 10, -3 }, { -24087, 10, -4 }, { 14843, 10, -4 }, { 8182, 10, -4 }, { 17093, 10, -4 }, { -1018, 10, -3 }, { 3638, 10, -4 }, { 16328, 10, -4 }, { -9445, 10, -4 }, { 532, 10, -3 }, { -27355, 10, -4 }, { 2907, 10, -4 }, { 17286, 10, -4 }, { 8432, 10, -4 }, { -3243, 10, -3 }, { -14594, 10, -4 }, { 18551, 10, -4 }, { -16655, 10, -4 }, { 27095, 10, -4 }, { 24502, 10, -4 }, { -24355, 10, -4 }, { 42648, 10, -4 }, { 40038, 10, -4 }, { 48052, 10, -4 }, { 29466, 10, -4 }, { 30003, 10, -4 }, { -32164, 10, -4 }, { -25865, 10, -4 }, { 44459, 10, -4 }, { 30843, 10, -4 }, { 30508, 10, -4 }, { -334, 10, -2 }, { -22867, 10, -4 }, { -15657, 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 "017D24F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 99815, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45678, 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 { "10498660 4 18335427893380141631", "11513181 2 16694986446094864702", "11578080 2 17549243849696423176", "12156800 1 16961201184822532652", "12539773 59 8252491102207992004", "13122387 1 18335710454899019957", "13615921 28 17054407563145772688", "13726171 33 18262811794759545737", "13947920 24 17909012111631488892", "14114207 22 15461492776675573905", "14117953 113 18261105219479074149", "15297060 5 18056220160953361128", "161222 619 17342633880506482929", "17492 54 17825400827501082949", "20600515 1 17908419500464648360", "20764821 26 18059286673313936938", "23559900 14 18194113011127972183", "238 59 17755027393192679941", "25222932 49 17242186858022373699", "35225 105 18343576360989092980", "469060 322 17972342842966401947", "513532 50 15447716381306266100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61924, 10, -2 }, { 646, 10, -2 }, { 534, 10, -2 }, { 325, 10, -2 }, { 236, 10, -2 }, { 11, 10, -1 }, { 304, 10, -2 }, { 24, 10, -2 }, { -75, 10, -2 }, { 77, 10, -2 }, { -258, 10, -2 }, { -292, 10, -2 }, { -239, 10, -2 }, { 32, 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 { 1299318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 42, 33, 87, 101, 45, 106, 118, 48, 84, 104, 63, 5, 50, 82, 86, 39, 109, 18, 98, 47, 60, 114, 112, 59, 100, 111, 113, 4, 115, 72, 117, 26, 105, 31, 57, 54, 88, 99, 8, 107, 16, 10, 43, 108, 11, 75, 29, 103, 116, 58, 80, 51, 69, 3, 97, 28, 34, 110, 36, 89, 40, 102, 90, 68, 2, 23, 85, 9, 66, 41, 70, 6, 79, 61, 38, 96, 37, 46, 27, 32, 78, 17, 93, 13, 73, 94, 71, 15, 21, 52, 83, 62, 76, 12, 30, 92, 81, 7, 91, 19, 55, 35, 49, 25, 67, 95, 44, 53, 74, 22, 14, 24, 65, 20, 56, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.06", "11 0.57", "12 0.57", "13 0.12", "14 0.3", "15 0.08", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.08", "26 -0.15", "27 0.08", "29 0.28", "3 -0.36", "30 0.28", "38 0.37", "4 -0.36", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "51 0.15", "6 -0.48", "7 -0.73", "8 0.06", "9 0.3" } }, { 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 { 128, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 6 8 9 10 11 rings", "6 13 15 16 18 20 21 rings", "6 19 22 23 25 26 27 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }