PC-Compounds ::= { { id { id cid 60387158 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 9, 15, 17, 24, 18, 19, 6, 18, 38, 19, 39, 8, 9, 10, 12, 25, 26, 11, 13, 27, 14, 28, 29, 30, 31, 14, 32, 33, 18, 34, 35, 17, 19, 20, 21, 22, 36, 23, 37, 23, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 30874, 10, -4 }, { -50994, 10, -4 }, { 7272, 10, -4 }, { -26895, 10, -4 }, { -2964, 10, -4 }, { -1514, 10, -3 }, { 51647, 10, -4 }, { 46696, 10, -4 }, { 43572, 10, -4 }, { 64501, 10, -4 }, { 48351, 10, -4 }, { 42546, 10, -4 }, { 6928, 10, -3 }, { 61205, 10, -4 }, { 20195, 10, -4 }, { -3941, 10, -3 }, { -51047, 10, -4 }, { 7654, 10, -4 }, { -26629, 10, -4 }, { -39667, 10, -4 }, { -6294, 10, -3 }, { -51561, 10, -4 }, { -63197, 10, -4 }, { -63351, 10, -4 }, { 54596, 10, -4 }, { 38279, 10, -4 }, { 70902, 10, -4 }, { 42204, 10, -4 }, { 50931, 10, -4 }, { 38942, 10, -4 }, { 34498, 10, -4 }, { 7929, 10, -3 }, { 64934, 10, -4 }, { 18184, 10, -4 }, { 22544, 10, -4 }, { -30894, 10, -4 }, { -72362, 10, -4 }, { -2284, 10, -4 }, { -14956, 10, -4 }, { -51781, 10, -4 }, { -72456, 10, -4 }, { -61472, 10, -4 }, { -66829, 10, -4 }, { -70935, 10, -4 } }, y { { -3839, 10, -4 }, { -17872, 10, -4 }, { 8625, 10, -4 }, { -16735, 10, -4 }, { -3994, 10, -4 }, { 2139, 10, -4 }, { 6464, 10, -4 }, { 19913, 10, -4 }, { -4832, 10, -4 }, { 5272, 10, -4 }, { -17322, 10, -4 }, { 28521, 10, -4 }, { -7218, 10, -4 }, { -18515, 10, -4 }, { -7898, 10, -4 }, { 2293, 10, -4 }, { -4407, 10, -4 }, { -71, 10, -4 }, { -5061, 10, -4 }, { 16083, 10, -4 }, { 2682, 10, -4 }, { 23172, 10, -4 }, { 16472, 10, -4 }, { -23871, 10, -4 }, { 25072, 10, -4 }, { 19096, 10, -4 }, { 1399, 10, -3 }, { -26221, 10, -4 }, { 30258, 10, -4 }, { 38257, 10, -4 }, { 2374, 10, -3 }, { -8148, 10, -4 }, { -28242, 10, -4 }, { -18543, 10, -4 }, { -6272, 10, -4 }, { 21621, 10, -4 }, { -1827, 10, -4 }, { -11112, 10, -4 }, { 11671, 10, -4 }, { 339, 10, -2 }, { 22002, 10, -4 }, { -34589, 10, -4 }, { -20128, 10, -4 }, { -22872, 10, -4 } }, z { { -9028, 10, -4 }, { -2757, 10, -4 }, { -12626, 10, -4 }, { 8784, 10, -4 }, { 3971, 10, -4 }, { 2301, 10, -4 }, { -2531, 10, -4 }, { -6723, 10, -4 }, { -3846, 10, -4 }, { 275, 10, -3 }, { 121, 10, -4 }, { 5172, 10, -4 }, { 672, 10, -3 }, { 5405, 10, -4 }, { -736, 10, -4 }, { 3125, 10, -4 }, { -65, 10, -3 }, { -3961, 10, -4 }, { 4965, 10, -4 }, { 521, 10, -3 }, { -234, 10, -3 }, { 352, 10, -3 }, { -255, 10, -4 }, { -6591, 10, -4 }, { -12333, 10, -4 }, { -13696, 10, -4 }, { 3821, 10, -4 }, { -917, 10, -4 }, { 11998, 10, -4 }, { 1705, 10, -4 }, { 10862, 10, -4 }, { 10828, 10, -4 }, { 8479, 10, -4 }, { -2393, 10, -4 }, { 9865, 10, -4 }, { 8425, 10, -4 }, { -5254, 10, -4 }, { 11175, 10, -4 }, { -1167, 10, -4 }, { 5205, 10, -4 }, { -1554, 10, -4 }, { -7828, 10, -4 }, { -1628, 10, -3 }, { 1249, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03996F5600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773528, 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 { 47225, 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 { "10595046 47 18411702105767408415", "11089746 13 18334576832540725872", "11315181 36 18409730660497915913", "11719270 70 17988923336700974422", "11724838 91 18272646888084144934", "12166972 35 18409169947526818769", "12236239 1 18408603660415008719", "12516196 113 18273215300555484832", "13167372 99 18411703145381998936", "13533116 47 17386279897109944466", "14251758 9 15719110270813592910", "14251764 18 18260267464996921668", "15183329 4 18411705361374075304", "15348495 7 17895486911370294424", "15419008 42 17842841018985044541", "17844677 252 18412833503053275817", "19489759 90 18411983546764195459", "20281389 69 18186804643184938277", "20511986 3 18409719651779675323", "21130935 74 18411698764652780138", "21150785 3 12247670583212083346", "21315763 129 18412545409716799056", "21315763 28 18411135844273174863", "21315764 268 18335136501065962324", "23081809 10 18114189643753346638", "23402539 116 18409729548001049367", "23536379 177 18409730638321511626", "23559900 14 18341887541837574377", "23569943 247 17169257144767702802", "34797466 226 17560532801518137964", "4073 2 17968103070521937298", "5104073 3 18336274504121430560", "5283173 99 18412263909191960913", "67856867 119 18338801216487108485", "99344 41 18339920424872008914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46047, 10, -2 }, { 2223, 10, -2 }, { 25, 10, -1 }, { 84, 10, -2 }, { 31, 10, -2 }, { 66, 10, -2 }, { 5, 10, -2 }, { -128, 10, -2 }, { -87, 10, -2 }, { 67, 10, -2 }, { -11, 10, -2 }, { -24, 10, -2 }, { 1, 10, -2 }, { -105, 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 { 968516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 18, 66, 46, 75, 22, 73, 125, 5, 91, 54, 63, 62, 143, 134, 82, 3, 43, 142, 14, 97, 118, 31, 100, 13, 106, 51, 85, 33, 2, 108, 116, 132, 57, 81, 129, 15, 61, 6, 72, 96, 102, 131, 104, 114, 119, 19, 135, 74, 83, 80, 20, 88, 24, 127, 8, 122, 58, 115, 11, 137, 78, 120, 1, 110, 124, 23, 99, 41, 139, 27, 10, 109, 86, 111, 94, 48, 70, 25, 103, 29, 50, 49, 69, 141, 128, 16, 21, 65, 9, 56, 144, 59, 76, 138, 37, 7, 45, 71, 52, 30, 53, 126, 90, 44, 77, 84, 38, 98, 113, 64, 133, 26, 36, 55, 79, 28, 87, 136, 95, 130, 112, 17, 123, 68, 34, 92, 32, 67, 89, 140, 121, 47, 117, 105, 35, 12, 107, 39, 60, 101, 40, 93, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.15", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.34", "16 0.09", "17 0.08", "18 0.57", "19 0.54", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "5 -0.43", "6 -0.43", "7 -0.14", "8 0.14", "9 0.08" } }, { 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 { 9, 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 { "9", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 16 17 20 21 22 23 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 24, 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 4 } } }