PC-Compound ::= { id { id cid 239008 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 7, 33, 3, 4, 7, 14, 5, 15, 16, 6, 17, 18, 8, 19, 20, 9, 21, 22, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 34, 35, 36, 37, 38, 39 }, 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, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 593, 10, -4 }, { -122, 10, -4 }, { 12508, 10, -4 }, { -12585, 10, -4 }, { 2579, 10, -3 }, { -25848, 10, -4 }, { -151, 10, -4 }, { 3768, 10, -3 }, { -3775, 10, -3 }, { 50943, 10, -4 }, { -50974, 10, -4 }, { 62756, 10, -4 }, { -6284, 10, -3 }, { -311, 10, -4 }, { 12617, 10, -4 }, { 11819, 10, -4 }, { -12057, 10, -4 }, { -12494, 10, -4 }, { 25949, 10, -4 }, { 26846, 10, -4 }, { -25888, 10, -4 }, { -27058, 10, -4 }, { -9154, 10, -4 }, { 8281, 10, -4 }, { 37579, 10, -4 }, { 36727, 10, -4 }, { -36647, 10, -4 }, { -37846, 10, -4 }, { 52066, 10, -4 }, { 51023, 10, -4 }, { -52068, 10, -4 }, { -51013, 10, -4 }, { 9666, 10, -4 }, { 63152, 10, -4 }, { 72136, 10, -4 }, { 62103, 10, -4 }, { -62218, 10, -4 }, { -63275, 10, -4 }, { -72187, 10, -4 } }, y { { -21973, 10, -4 }, { -1807, 10, -4 }, { 4126, 10, -4 }, { 392, 10, -3 }, { -34, 10, -4 }, { -466, 10, -4 }, { -17179, 10, -4 }, { 6059, 10, -4 }, { 6141, 10, -4 }, { 2155, 10, -4 }, { 2165, 10, -4 }, { 8459, 10, -4 }, { 8434, 10, -4 }, { 1484, 10, -4 }, { 1507, 10, -4 }, { 1508, 10, -3 }, { 14882, 10, -4 }, { 1054, 10, -4 }, { 3139, 10, -4 }, { -10931, 10, -4 }, { 2161, 10, -4 }, { -11321, 10, -4 }, { -21296, 10, -4 }, { -21284, 10, -4 }, { 2702, 10, -4 }, { 16985, 10, -4 }, { 17048, 10, -4 }, { 3231, 10, -4 }, { -8748, 10, -4 }, { 5346, 10, -4 }, { -8741, 10, -4 }, { 5304, 10, -4 }, { -20535, 10, -4 }, { 5235, 10, -4 }, { 5527, 10, -4 }, { 19385, 10, -4 }, { 19361, 10, -4 }, { 5216, 10, -4 }, { 5468, 10, -4 } }, z { { -8603, 10, -4 }, { 4929, 10, -4 }, { -1822, 10, -4 }, { -2215, 10, -4 }, { 4557, 10, -4 }, { 4097, 10, -4 }, { 4765, 10, -4 }, { -2928, 10, -4 }, { -2911, 10, -4 }, { 359, 10, -3 }, { 3647, 10, -4 }, { -361, 10, -3 }, { -3496, 10, -4 }, { 15398, 10, -4 }, { -12478, 10, -4 }, { -1427, 10, -4 }, { -196, 10, -3 }, { -12809, 10, -4 }, { 1505, 10, -3 }, { 4425, 10, -4 }, { 14742, 10, -4 }, { 3375, 10, -4 }, { 9395, 10, -4 }, { 10407, 10, -4 }, { -1337, 10, -3 }, { -3035, 10, -4 }, { -257, 10, -3 }, { -13487, 10, -4 }, { 3507, 10, -4 }, { 14078, 10, -4 }, { 3515, 10, -4 }, { 14149, 10, -4 }, { -11774, 10, -4 }, { -14064, 10, -4 }, { 1208, 10, -4 }, { -3404, 10, -4 }, { -3284, 10, -4 }, { -1395, 10, -3 }, { 1363, 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 "0003A5A000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44694, 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 { 20297, 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 { "10354089 29 16877662370751698540", "12714333 28 18201999923876793993", "12815109 37 9511462221068857544", "13533116 47 17632580397468461950", "14123238 8 15769777952723019336", "1420 363 9367348141321521320", "14252887 29 11819270023154358241", "15048467 5 15647055975537440692", "15501527 16 18335422400043019248", "17834072 8 17418093230334129408", "17834076 25 18413388734955747361", "18006028 8 8286201643199812434", "187816 3 17561085812811448944", "200 152 11023832760377988288", "20281389 69 17967529073875940772", "20605781 2 18410855460217982008", "20621476 66 18408326592175028973", "20645477 56 18411135874907515216", "20645477 70 16486706771048534132", "20767249 213 18113056047180927505", "21054139 6 18272077345308867743", "22224240 67 18186801396537413107", "23402539 116 18202278130145957332", "23402655 69 18272365327134222221", "23536379 177 15195571186329326353", "23559900 14 17703504506618406296", "293599 30 18411417319196878200", "366044 4 18413389843162856746", "42630746 31 18271806770415834926", "42788 4 17967813851080855424", "474229 33 18409449193768300515", "81539 233 18334012752948043775", "8209 1 18408040714656321348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 1443, 10, -2 }, { 132, 10, -2 }, { 77, 10, -2 }, { 7, 10, -2 }, { 86, 10, -2 }, { -3, 10, -2 }, { -697, 10, -2 }, { -68, 10, -2 }, { -1, 10, -2 }, { -24, 10, -2 }, { -1, 10, -2 }, { 12, 10, -2 }, { 1, 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 { 467354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 113, 125, 106, 121, 116, 12, 163, 16, 87, 151, 145, 153, 79, 42, 70, 10, 155, 169, 43, 8, 136, 135, 104, 164, 159, 123, 109, 24, 110, 150, 177, 139, 45, 173, 137, 50, 17, 161, 122, 6, 95, 99, 15, 89, 9, 112, 88, 4, 53, 140, 19, 126, 118, 1, 167, 46, 94, 21, 149, 86, 102, 170, 60, 5, 61, 157, 107, 138, 176, 80, 49, 127, 48, 160, 25, 93, 23, 57, 120, 129, 32, 35, 154, 103, 51, 55, 178, 7, 38, 44, 111, 141, 166, 105, 148, 162, 28, 165, 117, 18, 144, 82, 142, 175, 147, 68, 27, 71, 152, 40, 84, 34, 92, 172, 52, 3, 64, 108, 171, 132, 179, 81, 77, 14, 37, 11, 85, 158, 115, 39, 114, 58, 75, 100, 168, 63, 134, 22, 91, 13, 65, 56, 72, 174, 146, 101, 128, 47, 130, 124, 98, 59, 76, 26, 41, 96, 36, 119, 73, 33, 30, 143, 78, 29, 66, 90, 133, 131, 62, 67, 20, 74, 156, 97, 69, 54, 83, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 -0.68", "33 0.4", "7 0.28" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 13 hydrophobe" } } }, count { heavy-atom 13, 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 } }