PC-Compound ::= { id { id cid 2824808 }, 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 }, element { cl, s, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 17, 9, 14, 21, 12, 8, 12, 24, 10, 14, 11, 14, 15, 16, 12, 22, 23, 13, 19, 13, 20, 25, 17, 26, 18, 27, 21, 21, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -44093, 10, -4 }, { 30614, 10, -4 }, { -51126, 10, -4 }, { 2208, 10, -4 }, { -4869, 10, -4 }, { 27728, 10, -4 }, { 28783, 10, -4 }, { -16548, 10, -4 }, { 15324, 10, -4 }, { 26404, 10, -4 }, { 27427, 10, -4 }, { 3539, 10, -4 }, { 26188, 10, -4 }, { 28845, 10, -4 }, { -23661, 10, -4 }, { -21119, 10, -4 }, { -35346, 10, -4 }, { -32804, 10, -4 }, { 25123, 10, -4 }, { 27298, 10, -4 }, { -39917, 10, -4 }, { 14925, 10, -4 }, { 15132, 10, -4 }, { -2258, 10, -4 }, { 25109, 10, -4 }, { -2009, 10, -3 }, { -1618, 10, -3 }, { -36377, 10, -4 }, { 3331, 10, -3 }, { 25481, 10, -4 }, { 15583, 10, -4 }, { 17847, 10, -4 }, { 28375, 10, -4 }, { 35575, 10, -4 } }, y { { -19304, 10, -4 }, { 22125, 10, -4 }, { -9249, 10, -4 }, { 27486, 10, -4 }, { 12898, 10, -4 }, { -302, 10, -3 }, { 341, 10, -4 }, { 7275, 10, -4 }, { 26079, 10, -4 }, { -16249, 10, -4 }, { -12991, 10, -4 }, { 22407, 10, -4 }, { -21857, 10, -4 }, { 4491, 10, -4 }, { -2115, 10, -4 }, { 11058, 10, -4 }, { -7723, 10, -4 }, { 5449, 10, -4 }, { -2504, 10, -3 }, { -18121, 10, -4 }, { -3942, 10, -4 }, { 36835, 10, -4 }, { 20897, 10, -4 }, { 9596, 10, -4 }, { -32523, 10, -4 }, { -5063, 10, -4 }, { 18257, 10, -4 }, { 8383, 10, -4 }, { -323, 10, -2 }, { -19172, 10, -4 }, { -30405, 10, -4 }, { -23232, 10, -4 }, { -9937, 10, -4 }, { -2511, 10, -3 } }, z { { 15449, 10, -4 }, { 3006, 10, -4 }, { -11535, 10, -4 }, { -8032, 10, -4 }, { 9035, 10, -4 }, { 11513, 10, -4 }, { -12325, 10, -4 }, { 3871, 10, -4 }, { 11835, 10, -4 }, { 9216, 10, -4 }, { -13891, 10, -4 }, { 3075, 10, -4 }, { -3389, 10, -4 }, { 441, 10, -4 }, { 1134, 10, -3 }, { -8752, 10, -4 }, { 6186, 10, -4 }, { -13907, 10, -4 }, { 212, 10, -2 }, { -27898, 10, -4 }, { -6438, 10, -4 }, { 13806, 10, -4 }, { 21464, 10, -4 }, { 18299, 10, -4 }, { -4941, 10, -4 }, { 21186, 10, -4 }, { -15125, 10, -4 }, { -23736, 10, -4 }, { 21495, 10, -4 }, { 30439, 10, -4 }, { 20981, 10, -4 }, { -29994, 10, -4 }, { -35095, 10, -4 }, { -29473, 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 "002B1A6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 488359, 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 { 30446, 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 { "11595378 159 15769509702609957563", "12156800 1 12766090087679672994", "12363563 72 18268423547214032762", "12553582 1 18194973945585232106", "12596599 1 18130233631584718859", "12707595 3 18412830174437563163", "13083527 12 18264466448379907648", "13464513 79 18131068251594831700", "13533116 47 17846221111619260915", "14848160 33 18412256229452377079", "15635459 17 18411699910854536279", "15664445 248 17750244758172896765", "17138139 8 16336071748759063141", "20645477 70 18271516598103755301", "21315764 371 15983955190173614415", "2255824 54 17986670591604288488", "23466295 7 15759975570718368086", "23557571 272 17770486539843713240", "23559900 14 17822002120947732401", "5262128 65 18200042737460595082", "6669772 16 18195810889769452780", "81228 2 17624977127847863288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4098, 10, -1 }, { 861, 10, -2 }, { 315, 10, -2 }, { 203, 10, -2 }, { 889, 10, -2 }, { 76, 10, -2 }, { 63, 10, -2 }, { -445, 10, -2 }, { 87, 10, -2 }, { -257, 10, -2 }, { -75, 10, -2 }, { -89, 10, -2 }, { -134, 10, -2 }, { 123, 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 { 843114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2393, 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 { 1, 95, 111, 115, 71, 27, 116, 112, 97, 50, 87, 6, 118, 57, 70, 17, 3, 19, 62, 4, 107, 66, 103, 45, 109, 114, 67, 34, 18, 81, 104, 91, 61, 100, 117, 76, 22, 43, 58, 35, 88, 37, 2, 64, 12, 89, 68, 83, 79, 16, 59, 121, 105, 86, 93, 119, 41, 78, 53, 51, 36, 32, 90, 29, 60, 72, 101, 38, 99, 44, 24, 8, 84, 28, 54, 77, 82, 94, 20, 10, 75, 55, 26, 65, 11, 13, 85, 14, 80, 52, 74, 5, 98, 9, 15, 102, 42, 69, 63, 56, 113, 110, 31, 30, 7, 23, 47, 73, 46, 122, 106, 39, 33, 49, 96, 48, 108, 92, 40, 120, 25, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.18", "10 0.17", "11 0.17", "12 0.57", "13 -0.15", "14 0.72", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.14", "2 -0.33", "20 0.14", "21 0.19", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.19", "4 -0.57", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.12", "9 0.29" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "3 6 7 14 cation", "6 6 7 10 11 13 14 rings", "6 8 15 16 17 18 21 rings" } } }, count { heavy-atom 21, 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 2 } }