PC-Compounds ::= { { id { id cid 92430 }, 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 }, element { si, f, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 5, 7, 8, 9, 21, 16, 22, 19, 24, 6, 30, 31, 10, 32, 33, 11, 12, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 42, 15, 43, 17, 18, 16, 44, 16, 45, 19, 46, 20, 47, 21, 21, 48, 23, 49, 50, 51, 52, 53, 25, 26, 27, 54, 28, 55, 29, 56, 29, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -29861, 10, -4 }, { 55685, 10, -4 }, { -42362, 10, -4 }, { 40901, 10, -4 }, { -13333, 10, -4 }, { -1327, 10, -4 }, { -33805, 10, -4 }, { -29533, 10, -4 }, { -43398, 10, -4 }, { 11598, 10, -4 }, { -41439, 10, -4 }, { -28907, 10, -4 }, { 23414, 10, -4 }, { -4434, 10, -3 }, { -31807, 10, -4 }, { -39523, 10, -4 }, { 26673, 10, -4 }, { 3084, 10, -3 }, { 3761, 10, -3 }, { 41777, 10, -4 }, { 45163, 10, -4 }, { -32746, 10, -4 }, { -33414, 10, -4 }, { 31432, 10, -4 }, { 2454, 10, -3 }, { 29103, 10, -4 }, { 14993, 10, -4 }, { 19559, 10, -4 }, { 12503, 10, -4 }, { -11594, 10, -4 }, { -13972, 10, -4 }, { -257, 10, -4 }, { -2936, 10, -4 }, { -26238, 10, -4 }, { -22627, 10, -4 }, { -3947, 10, -3 }, { -53161, 10, -4 }, { -43805, 10, -4 }, { -41522, 10, -4 }, { 13509, 10, -4 }, { 10515, 10, -4 }, { -45375, 10, -4 }, { -22985, 10, -4 }, { -50369, 10, -4 }, { -28107, 10, -4 }, { 20793, 10, -4 }, { 28273, 10, -4 }, { 47656, 10, -4 }, { -35012, 10, -4 }, { -22517, 10, -4 }, { -43457, 10, -4 }, { -31303, 10, -4 }, { -26217, 10, -4 }, { 26419, 10, -4 }, { 34581, 10, -4 }, { 952, 10, -3 }, { 17614, 10, -4 }, { 5064, 10, -4 } }, y { { -30883, 10, -4 }, { -425, 10, -3 }, { 27765, 10, -4 }, { 9126, 10, -4 }, { -33742, 10, -4 }, { -2711, 10, -3 }, { -12325, 10, -4 }, { -38375, 10, -4 }, { -39133, 10, -4 }, { -29663, 10, -4 }, { -804, 10, -3 }, { -3774, 10, -4 }, { -22834, 10, -4 }, { 5562, 10, -4 }, { 9828, 10, -4 }, { 14495, 10, -4 }, { -9892, 10, -4 }, { -296, 10, -2 }, { -3575, 10, -4 }, { -23281, 10, -4 }, { -10268, 10, -4 }, { 36894, 10, -4 }, { 49829, 10, -4 }, { 19038, 10, -4 }, { 19494, 10, -4 }, { 2822, 10, -3 }, { 29472, 10, -4 }, { 38198, 10, -4 }, { 38824, 10, -4 }, { -44559, 10, -4 }, { -30233, 10, -4 }, { -30935, 10, -4 }, { -16294, 10, -4 }, { -48799, 10, -4 }, { -32912, 10, -4 }, { -38196, 10, -4 }, { -37724, 10, -4 }, { -34891, 10, -4 }, { -49876, 10, -4 }, { -40449, 10, -4 }, { -26154, 10, -4 }, { -14768, 10, -4 }, { -7171, 10, -4 }, { 9141, 10, -4 }, { 16401, 10, -4 }, { -4759, 10, -4 }, { -39729, 10, -4 }, { -28488, 10, -4 }, { 38827, 10, -4 }, { 33027, 10, -4 }, { 54159, 10, -4 }, { 48032, 10, -4 }, { 57111, 10, -4 }, { 1245, 10, -3 }, { 27739, 10, -4 }, { 29982, 10, -4 }, { 45477, 10, -4 }, { 46588, 10, -4 } }, z { { -1394, 10, -4 }, { 13248, 10, -4 }, { 3229, 10, -4 }, { -5717, 10, -4 }, { -9668, 10, -4 }, { -2824, 10, -4 }, { 79, 10, -4 }, { 15861, 10, -4 }, { -1152, 10, -3 }, { -10631, 10, -4 }, { 10689, 10, -4 }, { -9521, 10, -4 }, { -4233, 10, -4 }, { 11761, 10, -4 }, { -8449, 10, -4 }, { 2193, 10, -4 }, { -8011, 10, -4 }, { 5327, 10, -4 }, { -2093, 10, -4 }, { 11245, 10, -4 }, { 7536, 10, -4 }, { -204, 10, -3 }, { 5797, 10, -4 }, { -3755, 10, -4 }, { 8228, 10, -4 }, { -13834, 10, -4 }, { 10201, 10, -4 }, { -11861, 10, -4 }, { 156, 10, -4 }, { -10196, 10, -4 }, { -20036, 10, -4 }, { 7413, 10, -4 }, { -1913, 10, -4 }, { 1539, 10, -3 }, { 22355, 10, -4 }, { 20429, 10, -4 }, { -679, 10, -3 }, { -21596, 10, -4 }, { -12391, 10, -4 }, { -11332, 10, -4 }, { -20977, 10, -4 }, { 18242, 10, -4 }, { -17965, 10, -4 }, { 20063, 10, -4 }, { -16263, 10, -4 }, { -15577, 10, -4 }, { 8298, 10, -4 }, { 18746, 10, -4 }, { -12582, 10, -4 }, { -1127, 10, -4 }, { 5244, 10, -4 }, { 16391, 10, -4 }, { 1953, 10, -4 }, { 16274, 10, -4 }, { -23196, 10, -4 }, { 19568, 10, -4 }, { -19684, 10, -4 }, { 169, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001690E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785526, 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 { 25373, 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 18125160695810129263", "10439779 11 18267571442940261602", "10670039 82 18049456025838891796", "12107183 9 17975682905831311314", "12633257 1 18410291402105229647", "12925494 130 17761500184461678089", "12978246 48 18412268302784742481", "13122387 1 18196095438839798061", "13560911 43 18263357156441588218", "13617811 41 17765138859189958395", "14117953 113 17835522622187307276", "14251764 38 18337673121593443131", "14950920 106 17823412876008374498", "150020 26 18342176656769450072", "151778 21 18338247079595315393", "15320467 1 18411700946184598573", "20764821 26 18267586990742939297", "20775438 99 15882898663963765580", "3388396 114 17839439426219199269", "463206 1 18411704261862629584", "5081480 168 17342699649430396350", "5309563 4 17906739451023963927", "6371009 1 18196636604846344310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59601, 10, -2 }, { 1109, 10, -2 }, { 752, 10, -2 }, { 132, 10, -2 }, { 166, 10, -2 }, { 575, 10, -2 }, { 9, 10, -2 }, { -163, 10, -2 }, { 189, 10, -2 }, { -381, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { -33, 10, -2 }, { -181, 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 { 1241666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 24, 32, 74, 90, 38, 134, 144, 15, 107, 120, 79, 12, 17, 11, 29, 63, 47, 108, 140, 113, 153, 135, 91, 78, 51, 28, 136, 96, 43, 146, 68, 94, 18, 112, 132, 81, 123, 40, 141, 87, 3, 34, 59, 95, 9, 139, 70, 14, 151, 119, 49, 27, 75, 54, 128, 147, 41, 106, 117, 150, 118, 10, 97, 131, 142, 53, 57, 13, 16, 56, 102, 31, 124, 36, 92, 48, 42, 82, 126, 101, 145, 104, 73, 71, 127, 138, 23, 129, 80, 30, 110, 114, 37, 103, 65, 85, 76, 98, 58, 115, 93, 149, 86, 61, 45, 100, 148, 88, 33, 122, 89, 121, 64, 19, 67, 7, 143, 26, 8, 62, 46, 130, 105, 21, 83, 52, 39, 137, 84, 55, 69, 116, 6, 22, 77, 20, 133, 35, 2, 111, 50, 152, 4, 125, 60, 66, 44, 25, 5, 109, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 0.46", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.19", "20 -0.15", "21 0.19", "22 0.28", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.17", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.08", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "7 -0.22", "8 -0.08", "9 -0.08" } }, { 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 3 acceptor", "1 4 acceptor", "6 13 17 18 19 20 21 rings", "6 24 25 26 27 28 29 rings", "6 7 11 12 14 15 16 rings" } } }, count { heavy-atom 29, 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 } } }