PC-Compounds ::= { { id { id cid 10288859 }, 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 }, element { s, s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 12, 15, 13, 18, 30, 30, 30, 26, 31, 32, 54, 32, 10, 15, 11, 12, 13, 33, 34, 14, 35, 36, 17, 37, 38, 16, 19, 20, 39, 40, 41, 22, 27, 24, 42, 25, 43, 22, 26, 29, 44, 24, 25, 30, 45, 46, 28, 28, 47, 48, 49, 50, 51, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 23163, 10, -4 }, { 40619, 10, -4 }, { -45557, 10, -4 }, { -45925, 10, -4 }, { -47961, 10, -4 }, { -18032, 10, -4 }, { -4229, 10, -3 }, { -43513, 10, -4 }, { 23519, 10, -4 }, { 36522, 10, -4 }, { 47148, 10, -4 }, { 38312, 10, -4 }, { 4388, 10, -3 }, { 50658, 10, -4 }, { 15623, 10, -4 }, { 132, 10, -3 }, { 53853, 10, -4 }, { 22952, 10, -4 }, { -4633, 10, -4 }, { -6558, 10, -4 }, { 566, 10, -4 }, { 14343, 10, -4 }, { -26338, 10, -4 }, { -18461, 10, -4 }, { -20387, 10, -4 }, { -4601, 10, -4 }, { 17784, 10, -4 }, { 4007, 10, -4 }, { -8506, 10, -4 }, { -41125, 10, -4 }, { -23117, 10, -4 }, { -37264, 10, -4 }, { 56566, 10, -4 }, { 4915, 10, -3 }, { 35564, 10, -4 }, { 52565, 10, -4 }, { 4989, 10, -3 }, { 59168, 10, -4 }, { 45791, 10, -4 }, { 63072, 10, -4 }, { 55217, 10, -4 }, { 13, 10, -2 }, { -2604, 10, -4 }, { 18295, 10, -4 }, { -22914, 10, -4 }, { -26458, 10, -4 }, { 24348, 10, -4 }, { 447, 10, -4 }, { -14555, 10, -4 }, { -15152, 10, -4 }, { -2939, 10, -4 }, { -17409, 10, -4 }, { -23082, 10, -4 }, { -51532, 10, -4 } }, y { { -20794, 10, -4 }, { 22317, 10, -4 }, { -19374, 10, -4 }, { -32193, 10, -4 }, { -10665, 10, -4 }, { 16669, 10, -4 }, { 27626, 10, -4 }, { 26211, 10, -4 }, { -9384, 10, -4 }, { -9835, 10, -4 }, { -4157, 10, -4 }, { -15657, 10, -4 }, { 9537, 10, -4 }, { -17769, 10, -4 }, { -14879, 10, -4 }, { -16231, 10, -4 }, { -6023, 10, -4 }, { 20628, 10, -4 }, { -15532, 10, -4 }, { -18244, 10, -4 }, { 2123, 10, -3 }, { 22548, 10, -4 }, { -18857, 10, -4 }, { -16845, 10, -4 }, { -19557, 10, -4 }, { 17994, 10, -4 }, { 1739, 10, -3 }, { 16073, 10, -4 }, { 23321, 10, -4 }, { -20262, 10, -4 }, { 19881, 10, -4 }, { 24834, 10, -4 }, { -3232, 10, -4 }, { -1124, 10, -3 }, { 8675, 10, -4 }, { 12836, 10, -4 }, { -26911, 10, -4 }, { -19385, 10, -4 }, { -4399, 10, -4 }, { -8018, 10, -4 }, { 3244, 10, -4 }, { -13983, 10, -4 }, { -18595, 10, -4 }, { 25186, 10, -4 }, { -1626, 10, -3 }, { -21047, 10, -4 }, { 15817, 10, -4 }, { 13273, 10, -4 }, { 14372, 10, -4 }, { 31825, 10, -4 }, { 25399, 10, -4 }, { 27997, 10, -4 }, { 10865, 10, -4 }, { 3088, 10, -3 } }, z { { 14615, 10, -4 }, { -6228, 10, -4 }, { -17688, 10, -4 }, { -196, 10, -4 }, { 2091, 10, -4 }, { 1348, 10, -4 }, { 25392, 10, -4 }, { 2692, 10, -4 }, { -8578, 10, -4 }, { -3944, 10, -4 }, { -12492, 10, -4 }, { 8429, 10, -4 }, { -18757, 10, -4 }, { 16252, 10, -4 }, { 38, 10, -3 }, { -925, 10, -4 }, { 25572, 10, -4 }, { -4006, 10, -4 }, { -13522, 10, -4 }, { 10409, 10, -4 }, { -13072, 10, -4 }, { -14812, 10, -4 }, { -3449, 10, -4 }, { -14784, 10, -4 }, { 9146, 10, -4 }, { -527, 10, -4 }, { 854, 10, -3 }, { 10279, 10, -4 }, { -24746, 10, -4 }, { -4797, 10, -4 }, { 14279, 10, -4 }, { 13101, 10, -4 }, { -695, 10, -3 }, { -20633, 10, -4 }, { -25818, 10, -4 }, { -24564, 10, -4 }, { 22273, 10, -4 }, { 9533, 10, -4 }, { 32802, 10, -4 }, { 31124, 10, -4 }, { 19901, 10, -4 }, { -22501, 10, -4 }, { 20513, 10, -4 }, { -24595, 10, -4 }, { -24678, 10, -4 }, { 18037, 10, -4 }, { 17064, 10, -4 }, { 20148, 10, -4 }, { -26535, 10, -4 }, { -229, 10, -2 }, { -33945, 10, -4 }, { 18961, 10, -4 }, { 2049, 10, -3 }, { 24914, 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 "009CFEDB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659207, 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 { 45734, 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 { "104564 63 18269848651564295893", "10675989 125 17762343913227260805", "1100329 8 18339082566650947440", "11513181 2 18129959921888229062", "11578080 2 17489583442677051378", "12422481 6 18336825273874641160", "12633257 1 18336549296461454192", "12788726 201 18272092759265640427", "13140716 1 18411131412378511640", "13583140 156 16879915123567965264", "13692114 37 17917146101406669425", "14117953 113 17688591559073826637", "14464042 87 18411419552606382391", "15968369 153 17917702527099221881", "20691752 17 17822297898577203216", "20764821 26 18040989614269129580", "20905425 154 18199196246830580927", "23419403 2 17910633783591524392", "23559900 14 16733252547766973462", "244849 19 16702023037630312686", "25147074 1 18334862714739418556", "2818148 4 18334295323541945422", "3052486 1 18337664231232368674", "338550 245 18335998535894543189", "350125 39 18340499910855182153", "4058900 60 17315933336522896556", "460360 51 17968085426295170244", "469060 322 17896027776733728698", "5895379 119 18202008685704861192", "6287921 2 17194055396854995529", "6438718 38 18272088249428868294", "7064713 232 18200315385936998176", "7471813 234 18339344362420226366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62183, 10, -2 }, { 1013, 10, -2 }, { 409, 10, -2 }, { 216, 10, -2 }, { 1, 10, -1 }, { 81, 10, -2 }, { -35, 10, -2 }, { -268, 10, -2 }, { -241, 10, -2 }, { 284, 10, -2 }, { -13, 10, -2 }, { -25, 10, -2 }, { 72, 10, -2 }, { -359, 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 { 1305752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3564, 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 { 2, 26, 58, 76, 116, 19, 1, 42, 65, 60, 57, 112, 51, 122, 100, 14, 55, 33, 64, 85, 75, 15, 8, 4, 136, 96, 50, 12, 87, 53, 93, 56, 68, 124, 111, 7, 130, 9, 3, 11, 49, 20, 27, 86, 81, 13, 108, 36, 98, 31, 43, 117, 94, 6, 82, 132, 67, 47, 83, 74, 48, 39, 104, 137, 131, 72, 29, 59, 110, 138, 91, 41, 30, 25, 126, 18, 113, 69, 107, 97, 127, 16, 38, 118, 66, 32, 134, 37, 45, 119, 35, 52, 17, 129, 78, 5, 54, 103, 109, 115, 90, 101, 125, 114, 89, 70, 10, 61, 80, 102, 28, 135, 133, 105, 99, 24, 71, 123, 79, 44, 21, 106, 128, 95, 40, 73, 139, 77, 120, 23, 62, 84, 22, 121, 88, 46, 92, 63, 34 } } } } }, 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 -0.08", "10 0.05", "11 0.18", "12 -0.14", "13 0.23", "14 0.18", "15 0.33", "16 0.05", "18 0.1", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.34", "30 1.16", "31 0.34", "32 0.66", "4 -0.34", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.34", "54 0.5", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 { "9", "1 17 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 32 anion", "5 1 9 10 12 15 rings", "6 16 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings" } } }, count { heavy-atom 32, 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 } } }