PC-Compounds ::= { { id { id cid 15600 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 3, 11, 12, 4, 13, 14, 5, 15, 16, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 31, 32 }, 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 } }, 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 }, conformers { { x { { 6609, 10, -4 }, { -6429, 10, -4 }, { 19141, 10, -4 }, { -18962, 10, -4 }, { 31858, 10, -4 }, { -31992, 10, -4 }, { 44381, 10, -4 }, { -44498, 10, -4 }, { 5705, 10, -3 }, { -57158, 10, -4 }, { 6545, 10, -4 }, { 7003, 10, -4 }, { -6618, 10, -4 }, { -6616, 10, -4 }, { 19262, 10, -4 }, { 18837, 10, -4 }, { -1899, 10, -3 }, { -18564, 10, -4 }, { 31609, 10, -4 }, { 32247, 10, -4 }, { -31721, 10, -4 }, { -32602, 10, -4 }, { 44602, 10, -4 }, { 44154, 10, -4 }, { -44887, 10, -4 }, { -44052, 10, -4 }, { 65879, 10, -4 }, { 57742, 10, -4 }, { 57294, 10, -4 }, { -65982, 10, -4 }, { -57202, 10, -4 }, { -58044, 10, -4 } }, y { { 3879, 10, -4 }, { -4161, 10, -4 }, { -4894, 10, -4 }, { 4625, 10, -4 }, { 3618, 10, -4 }, { -343, 10, -3 }, { -511, 10, -3 }, { 5305, 10, -4 }, { 3295, 10, -4 }, { -3129, 10, -4 }, { 10461, 10, -4 }, { 10379, 10, -4 }, { -10407, 10, -4 }, { -10985, 10, -4 }, { -1154, 10, -3 }, { -11263, 10, -4 }, { 11243, 10, -4 }, { 11084, 10, -4 }, { 10455, 10, -4 }, { 98, 10, -2 }, { -10374, 10, -4 }, { -9559, 10, -4 }, { -12094, 10, -4 }, { -11111, 10, -4 }, { 12289, 10, -4 }, { 11299, 10, -4 }, { -3145, 10, -4 }, { 9167, 10, -4 }, { 1019, 10, -3 }, { 3299, 10, -4 }, { -10015, 10, -4 }, { -9008, 10, -4 } }, z { { 661, 10, -4 }, { 972, 10, -4 }, { 24, 10, -3 }, { 635, 10, -4 }, { 71, 10, -4 }, { 342, 10, -4 }, { -735, 10, -4 }, { -748, 10, -4 }, { -568, 10, -4 }, { -87, 10, -3 }, { -8116, 10, -4 }, { 949, 10, -3 }, { 9986, 10, -4 }, { -7616, 10, -4 }, { 8964, 10, -4 }, { -8682, 10, -4 }, { 9383, 10, -4 }, { -8224, 10, -4 }, { -8503, 10, -4 }, { 9123, 10, -4 }, { -8149, 10, -4 }, { 9421, 10, -4 }, { 7711, 10, -4 }, { -9905, 10, -4 }, { 7691, 10, -4 }, { -9913, 10, -4 }, { -1162, 10, -4 }, { 8645, 10, -4 }, { -9067, 10, -4 }, { -1655, 10, -4 }, { -9379, 10, -4 }, { 832, 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 "00003CF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -57919, 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 { 10149, 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 { "11062470 55 18410575080368118122", "114248 4 18411136935110147225", "12815109 37 18040434390787559549", "14123238 8 18410856555344822293", "1420 363 18341900701105438643", "14251718 22 18410573998252721803", "15501527 16 18261955138152723757", "17834072 33 18201437016635558476", "17834076 25 18409166614578721894", "187816 3 16774080674006094275", "20645477 70 18269838627728325310", "20719005 15 18410855455833194496", "20767249 13 18410855455843770011", "20767249 213 17385726915221481668", "23402539 116 18408880741935256645", "366044 4 18260267451495257243", "42788 4 18410012134904901388", "8209 1 18408603665073641597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 1394, 10, -2 }, { 79, 10, -2 }, { 62, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -1 }, { -68, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 357081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1374, 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, 121, 113, 164, 20, 140, 190, 161, 38, 12, 122, 179, 195, 2, 86, 102, 37, 194, 193, 73, 117, 16, 178, 9, 182, 167, 123, 169, 22, 36, 183, 157, 4, 64, 34, 31, 146, 106, 85, 15, 69, 79, 128, 46, 13, 144, 138, 187, 112, 6, 70, 47, 21, 124, 189, 127, 49, 56, 26, 191, 23, 25, 151, 176, 27, 3, 172, 136, 88, 8, 5, 77, 19, 186, 145, 177, 173, 114, 188, 17, 71, 137, 51, 30, 180, 149, 96, 39, 44, 192, 119, 14, 66, 50, 159, 129, 174, 94, 29, 48, 141, 40, 131, 170, 181, 90, 57, 160, 163, 82, 62, 78, 32, 54, 155, 135, 93, 97, 74, 154, 156, 165, 55, 166, 61, 11, 105, 130, 118, 126, 10, 184, 116, 109, 83, 107, 7, 63, 45, 35, 72, 108, 87, 43, 101, 95, 18, 171, 111, 158, 76, 52, 81, 150, 24, 89, 153, 65, 168, 132, 139, 175, 60, 143, 98, 75, 84, 147, 42, 67, 91, 148, 58, 28, 152, 53, 100, 125, 33, 134, 120, 162, 185, 142, 99, 41, 59, 104, 68, 92, 80, 103, 133, 110, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 7, 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 { "2", "1 10 hydrophobe", "1 9 hydrophobe" } } }, count { heavy-atom 10, 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 } } }