PC-Compounds ::= { { id { id cid 10173796 }, 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 { f, f, f, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 25, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 23, 23, 23, 12, 13, 16, 14, 15, 17, 21, 24, 48, 24, 26, 10, 11, 27, 24, 31, 29, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 19, 42, 43, 44, 20, 23, 22, 45, 21, 46, 22, 47, 26, 27, 29, 28, 30, 31, 49, 50, 32, 51, 52, 33, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -4874, 10, -4 }, { -19989, 10, -4 }, { -25836, 10, -4 }, { -38689, 10, -4 }, { -64478, 10, -4 }, { 10951, 10, -4 }, { 25996, 10, -4 }, { 38174, 10, -4 }, { 33908, 10, -4 }, { 49593, 10, -4 }, { 33329, 10, -4 }, { -50494, 10, -4 }, { -41308, 10, -4 }, { -61351, 10, -4 }, { -52452, 10, -4 }, { -26297, 10, -4 }, { -75233, 10, -4 }, { -15173, 10, -4 }, { -24607, 10, -4 }, { -2893, 10, -4 }, { -1471, 10, -4 }, { -12328, 10, -4 }, { -16424, 10, -4 }, { 24245, 10, -4 }, { 40894, 10, -4 }, { 38847, 10, -4 }, { 326, 10, -2 }, { 49619, 10, -4 }, { 51153, 10, -4 }, { 20605, 10, -4 }, { 46518, 10, -4 }, { 15157, 10, -4 }, { 22309, 10, -4 }, { -47814, 10, -4 }, { -54362, 10, -4 }, { -44183, 10, -4 }, { -32302, 10, -4 }, { -70312, 10, -4 }, { -58049, 10, -4 }, { -48864, 10, -4 }, { -54757, 10, -4 }, { -72531, 10, -4 }, { -84318, 10, -4 }, { -77812, 10, -4 }, { -32926, 10, -4 }, { 5283, 10, -4 }, { -11341, 10, -4 }, { 10364, 10, -4 }, { 59926, 10, -4 }, { 59755, 10, -4 }, { 15826, 10, -4 }, { 54321, 10, -4 }, { 6035, 10, -4 }, { 17552, 10, -4 } }, y { { 11015, 10, -4 }, { 17646, 10, -4 }, { 6582, 10, -4 }, { -4579, 10, -4 }, { 7458, 10, -4 }, { -31131, 10, -4 }, { -13225, 10, -4 }, { 26738, 10, -4 }, { -35946, 10, -4 }, { 25451, 10, -4 }, { 39079, 10, -4 }, { -11343, 10, -4 }, { 5113, 10, -4 }, { -116, 10, -3 }, { 14768, 10, -4 }, { -1108, 10, -3 }, { 16779, 10, -4 }, { -5777, 10, -4 }, { -23276, 10, -4 }, { -12393, 10, -4 }, { -24451, 10, -4 }, { -29893, 10, -4 }, { 7124, 10, -4 }, { -26553, 10, -4 }, { 4968, 10, -4 }, { -9188, 10, -4 }, { 1455, 10, -3 }, { -17811, 10, -4 }, { 12234, 10, -4 }, { 14606, 10, -4 }, { -31212, 10, -4 }, { 26317, 10, -4 }, { 3859, 10, -3 }, { -16936, 10, -4 }, { -18539, 10, -4 }, { -282, 10, -4 }, { 10885, 10, -4 }, { -6659, 10, -4 }, { 4853, 10, -4 }, { 21285, 10, -4 }, { 21184, 10, -4 }, { 23419, 10, -4 }, { 1132, 10, -3 }, { 22963, 10, -4 }, { -27673, 10, -4 }, { -8228, 10, -4 }, { -39269, 10, -4 }, { -4105, 10, -3 }, { -14537, 10, -4 }, { 8537, 10, -4 }, { 5384, 10, -4 }, { -38742, 10, -4 }, { 2717, 10, -3 }, { 4805, 10, -3 } }, z { { 18587, 10, -4 }, { 4517, 10, -4 }, { 22301, 10, -4 }, { -1951, 10, -4 }, { -4385, 10, -4 }, { -1878, 10, -4 }, { -29, 10, -4 }, { -93, 10, -4 }, { -1382, 10, -4 }, { 7, 10, -1 }, { -3242, 10, -4 }, { 3509, 10, -4 }, { -12667, 10, -4 }, { 7079, 10, -4 }, { -8566, 10, -4 }, { -185, 10, -3 }, { -1015, 10, -4 }, { 5011, 10, -4 }, { -8715, 10, -4 }, { 5006, 10, -4 }, { -186, 10, -3 }, { -8721, 10, -4 }, { 12444, 10, -4 }, { -1057, 10, -4 }, { 1843, 10, -4 }, { 737, 10, -4 }, { -3409, 10, -4 }, { 512, 10, -4 }, { 8119, 10, -4 }, { -10845, 10, -4 }, { -574, 10, -4 }, { -14359, 10, -4 }, { -10068, 10, -4 }, { 12557, 10, -4 }, { -3818, 10, -4 }, { -21785, 10, -4 }, { -15061, 10, -4 }, { 10203, 10, -4 }, { 1566, 10, -3 }, { -485, 10, -4 }, { -17157, 10, -4 }, { 7278, 10, -4 }, { 1757, 10, -4 }, { -9684, 10, -4 }, { -14177, 10, -4 }, { 10789, 10, -4 }, { -14129, 10, -4 }, { -3982, 10, -4 }, { 1077, 10, -4 }, { 13524, 10, -4 }, { -13917, 10, -4 }, { -849, 10, -4 }, { -20104, 10, -4 }, { -1313, 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 "009B3D6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1014548, 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 { 61077, 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 { "10411042 1 17906451031344761246", "10673678 19 18342177748561490159", "10675989 125 18411418440273858056", "11370993 70 18266454506957362404", "11456790 92 17824547374533877331", "12166972 35 18341894039379060587", "12422481 6 17968100833028572853", "12788726 201 17203338801304026457", "12925494 130 18336543919246958051", "13533116 47 18272087180155896200", "13583140 156 18040726831106609907", "1361 2 18409164389885999881", "13617811 41 18271794753588114073", "14117953 113 18412260606562018438", "14394314 77 18272372001260894721", "14556957 393 17346032252669464777", "14790565 3 18201162044967211051", "15003188 8 18338223964735417248", "15419008 47 17750237997761952191", "15420108 30 17335912183683912840", "15483637 11 17832138329634860740", "15840311 113 18408888400510967381", "16120349 18 18410008794470254869", "16760501 71 18408886252489463367", "18335252 114 18263915562994681309", "20511986 3 17988352788575476388", "20715895 44 18411697694883507157", "21033648 29 17676211272824848531", "21298829 104 18411978096129449996", "2132832 1 18128535972698986688", "21792965 270 18188223039894044145", "23559900 14 18272927220130589178", "244849 19 17677071091471404779", "397830 11 18041856103242924211", "404807 14 17691974760837552711", "4144715 1 18187375324527723235", "474 4 18336829805281727930", "513532 50 18272661142901285582", "5265222 85 17831030383034200476", "99344 41 18410851079752409637", "9981440 41 17905605854762860170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61746, 10, -2 }, { 1455, 10, -2 }, { 469, 10, -2 }, { 118, 10, -2 }, { 1772, 10, -2 }, { 59, 10, -2 }, { -25, 10, -2 }, { 478, 10, -2 }, { -6, 10, -1 }, { -656, 10, -2 }, { 127, 10, -2 }, { 57, 10, -2 }, { 5, 10, -1 }, { -12, 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 { 1360029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 333, 10, 0 } } } } }, 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, 142, 93, 143, 16, 187, 19, 178, 130, 124, 172, 190, 113, 152, 148, 101, 66, 115, 99, 158, 140, 86, 67, 90, 85, 214, 30, 68, 28, 180, 196, 175, 122, 165, 81, 127, 92, 156, 100, 199, 155, 153, 154, 215, 8, 146, 161, 96, 200, 108, 20, 134, 56, 3, 192, 203, 123, 38, 147, 18, 112, 160, 82, 4, 139, 103, 213, 166, 145, 80, 129, 36, 221, 216, 95, 219, 169, 131, 179, 23, 207, 212, 91, 64, 26, 170, 159, 176, 183, 119, 137, 128, 58, 209, 163, 89, 83, 48, 27, 211, 59, 125, 177, 87, 171, 197, 164, 116, 75, 126, 109, 135, 220, 202, 217, 204, 33, 151, 74, 167, 65, 201, 39, 191, 84, 186, 35, 106, 107, 102, 71, 110, 114, 52, 120, 189, 188, 117, 45, 53, 141, 17, 118, 210, 14, 69, 29, 208, 173, 47, 2, 194, 25, 50, 181, 105, 185, 206, 54, 111, 223, 32, 136, 144, 198, 7, 193, 157, 138, 182, 9, 34, 104, 41, 13, 184, 149, 40, 37, 205, 133, 22, 11, 97, 55, 62, 43, 44, 70, 57, 61, 76, 168, 5, 15, 162, 42, 121, 31, 98, 21, 73, 10, 222, 132, 63, 6, 60, 72, 88, 51, 150, 218, 195, 94, 46, 49, 24, 12, 79, 174, 77, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.34", "10 -0.71", "11 -0.65", "12 0.37", "13 0.37", "14 0.27", "15 0.27", "16 0.1", "17 0.27", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.1", "22 -0.15", "23 1.16", "24 0.72", "25 -0.05", "26 0.36", "27 -0.2", "28 -0.15", "29 0.14", "3 -0.34", "30 -0.11", "31 0.16", "32 -0.14", "33 0.38", "4 -0.84", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.06", "6 -0.6", "7 -0.62", "8 0.77", "9 -0.62" } }, { 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 { 62, 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 { "12", "1 10 acceptor", "1 11 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 7 acceptor", "4 6 7 9 24 cation", "5 8 10 25 27 29 rings", "6 16 18 19 20 21 22 rings", "6 4 5 12 13 14 15 rings", "6 7 9 24 26 28 31 rings", "6 8 11 27 30 32 33 rings" } } }, count { heavy-atom 33, 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 3 } } }