PC-Compounds ::= { { id { id cid 31365 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 4, 5, 8, 8, 25, 26, 5, 7, 8, 6, 12, 9, 13, 14, 10, 15, 16, 11, 17, 18, 19, 20, 21, 22, 23, 24 }, order { 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 } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 6, below 12, 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 }, conformers { { x { { 5967, 10, -4 }, { 6069, 10, -4 }, { 9332, 10, -4 }, { 9056, 10, -4 }, { -2916, 10, -4 }, { -16694, 10, -4 }, { 21034, 10, -4 }, { 7995, 10, -4 }, { -23178, 10, -4 }, { 20355, 10, -4 }, { -37018, 10, -4 }, { -2915, 10, -4 }, { -16535, 10, -4 }, { -22814, 10, -4 }, { 22261, 10, -4 }, { 30079, 10, -4 }, { -2393, 10, -3 }, { -16936, 10, -4 }, { 11279, 10, -4 }, { 20384, 10, -4 }, { 29013, 10, -4 }, { -43646, 10, -4 }, { -36526, 10, -4 }, { -4149, 10, -3 }, { 8757, 10, -4 }, { 10916, 10, -4 } }, y { { 562, 10, -4 }, { -11473, 10, -4 }, { -22457, 10, -4 }, { 1482, 10, -4 }, { 8231, 10, -4 }, { 2482, 10, -4 }, { 9864, 10, -4 }, { -11307, 10, -4 }, { 5969, 10, -4 }, { 16827, 10, -4 }, { -179, 10, -4 }, { 18987, 10, -4 }, { -8407, 10, -4 }, { 6473, 10, -4 }, { 17569, 10, -4 }, { 3673, 10, -4 }, { 16862, 10, -4 }, { 249, 10, -3 }, { 22889, 10, -4 }, { 9589, 10, -4 }, { 23396, 10, -4 }, { 3392, 10, -4 }, { -11099, 10, -4 }, { 2517, 10, -4 }, { -31783, 10, -4 }, { -2182, 10, -3 } }, z { { -17525, 10, -4 }, { 15732, 10, -4 }, { -4296, 10, -4 }, { -3558, 10, -4 }, { -9398, 10, -4 }, { -8232, 10, -4 }, { -778, 10, -4 }, { 3632, 10, -4 }, { 5153, 10, -4 }, { 12841, 10, -4 }, { 643, 10, -3 }, { -10593, 10, -4 }, { -9534, 10, -4 }, { -16413, 10, -4 }, { -8499, 10, -4 }, { -1188, 10, -4 }, { 6162, 10, -4 }, { 13451, 10, -4 }, { 13696, 10, -4 }, { 21041, 10, -4 }, { 14137, 10, -4 }, { -1516, 10, -4 }, { 5856, 10, -4 }, { 1605, 10, -3 }, { -344, 10, -4 }, { -14301, 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 "00007A8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 82272, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10219947 1 17458063802213593693", "12423570 1 16387964278231973542", "12932764 1 18342187626828249165", "16945 1 18342728590348034740", "170605 34 17775290503503231617", "19837323 101 16913392259126143012", "20653085 51 16986878084530327920", "20653091 64 18117847602895822744", "20711978 78 18266167349411741887", "20711985 344 15576119746047420245", "20820808 20 15338846403419517712", "21061003 4 17907274582274223490", "21922407 69 18058143112485508151", "21930827 45 18052821635253003844", "430814 3 17417517124716603852", "549884 4 12607408793039757689", "68250623 7 17702655708899883630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 384, 10, -2 }, { 166, 10, -2 }, { 14, 10, -1 }, { 408, 10, -2 }, { 64, 10, -2 }, { -4, 10, -2 }, { -137, 10, -2 }, { 122, 10, -2 }, { -116, 10, -2 }, { 37, 10, -2 }, { -21, 10, -2 }, { -2, 10, -2 }, { 22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 407261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 8, 132, 133, 79, 112, 140, 94, 146, 39, 43, 54, 139, 153, 113, 156, 144, 101, 141, 120, 119, 123, 115, 97, 103, 122, 107, 147, 157, 143, 84, 65, 90, 72, 158, 159, 118, 71, 151, 31, 149, 142, 89, 41, 80, 7, 130, 150, 61, 134, 93, 98, 5, 128, 155, 25, 138, 148, 95, 51, 86, 16, 69, 57, 109, 104, 136, 127, 63, 92, 125, 96, 111, 77, 58, 30, 114, 33, 152, 83, 76, 131, 137, 28, 13, 124, 105, 126, 78, 6, 82, 20, 2, 19, 117, 135, 73, 110, 106, 55, 70, 154, 49, 36, 26, 74, 81, 40, 75, 22, 46, 18, 23, 85, 38, 108, 102, 4, 91, 48, 56, 68, 27, 145, 44, 29, 99, 45, 87, 62, 37, 35, 121, 67, 14, 12, 24, 100, 59, 116, 47, 53, 88, 52, 11, 50, 60, 64, 42, 32, 15, 66, 9, 34, 21, 10, 17, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.3", "12 0.1", "2 -0.57", "25 0.37", "26 0.37", "3 -0.8", "4 0.05", "5 -0.05", "6 0.09", "7 0.09", "8 0.63" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 46, 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 { "5", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 donor" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }