PC-Compound ::= { id { id cid 1962435 }, 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, 55, 56, 57 }, element { s, s, o, o, 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, c, h, h, h, h, h, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 15, 17, 22, 16, 26, 16, 17, 18, 15, 17, 23, 26, 53, 9, 13, 14, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 15, 16, 20, 39, 40, 21, 24, 25, 41, 42, 43, 44, 23, 27, 26, 45, 46, 28, 47, 48, 49, 50, 51, 52, 29, 54, 30, 55, 30, 56, 57 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 55, 56, 57 }, conformers { { x { { 30746, 10, -4 }, { -11739, 10, -4 }, { 14918, 10, -4 }, { -41752, 10, -4 }, { 2804, 10, -4 }, { 9396, 10, -4 }, { -24917, 10, -4 }, { 33614, 10, -4 }, { 39399, 10, -4 }, { 53529, 10, -4 }, { 54444, 10, -4 }, { 51227, 10, -4 }, { 39083, 10, -4 }, { 22078, 10, -4 }, { 19481, 10, -4 }, { 13219, 10, -4 }, { 1508, 10, -4 }, { -6562, 10, -4 }, { -10227, 10, -4 }, { -1865, 10, -4 }, { -2464, 10, -3 }, { -20082, 10, -4 }, { -31509, 10, -4 }, { -7999, 10, -4 }, { -1352, 10, -4 }, { -30291, 10, -4 }, { -31313, 10, -4 }, { -44879, 10, -4 }, { -44769, 10, -4 }, { -51551, 10, -4 }, { 39802, 10, -4 }, { 32799, 10, -4 }, { 60735, 10, -4 }, { 56352, 10, -4 }, { 47419, 10, -4 }, { 64482, 10, -4 }, { 49814, 10, -4 }, { 59725, 10, -4 }, { -7308, 10, -4 }, { -16668, 10, -4 }, { -5904, 10, -4 }, { -986, 10, -4 }, { 7952, 10, -4 }, { -8915, 10, -4 }, { -13195, 10, -4 }, { -25456, 10, -4 }, { -10692, 10, -4 }, { 2529, 10, -4 }, { -13989, 10, -4 }, { -2842, 10, -4 }, { 9223, 10, -4 }, { -356, 10, -3 }, { -15178, 10, -4 }, { -26256, 10, -4 }, { -50874, 10, -4 }, { -49966, 10, -4 }, { -6203, 10, -3 } }, y { { 7159, 10, -4 }, { 34213, 10, -4 }, { 3616, 10, -4 }, { 19586, 10, -4 }, { 17767, 10, -4 }, { 2043, 10, -3 }, { 3237, 10, -4 }, { -2622, 10, -4 }, { -108, 10, -2 }, { -15895, 10, -4 }, { -21396, 10, -4 }, { -10579, 10, -4 }, { -2827, 10, -4 }, { 5859, 10, -4 }, { 11833, 10, -4 }, { 8741, 10, -4 }, { 23091, 10, -4 }, { 21282, 10, -4 }, { -2111, 10, -3 }, { 33447, 10, -4 }, { -19494, 10, -4 }, { 24792, 10, -4 }, { -7715, 10, -4 }, { -32226, 10, -4 }, { -23606, 10, -4 }, { 15664, 10, -4 }, { -30174, 10, -4 }, { -6332, 10, -4 }, { -2893, 10, -3 }, { -17011, 10, -4 }, { -4921, 10, -4 }, { -19368, 10, -4 }, { -7695, 10, -4 }, { -23659, 10, -4 }, { -2976, 10, -3 }, { -25383, 10, -4 }, { -15277, 10, -4 }, { -3689, 10, -4 }, { 12832, 10, -4 }, { 22824, 10, -4 }, { -12249, 10, -4 }, { 42242, 10, -4 }, { 3169, 10, -3 }, { 35815, 10, -4 }, { 19195, 10, -4 }, { 31778, 10, -4 }, { -42108, 10, -4 }, { -32617, 10, -4 }, { -30389, 10, -4 }, { -15796, 10, -4 }, { -23708, 10, -4 }, { -33233, 10, -4 }, { 2151, 10, -4 }, { -3956, 10, -3 }, { 2495, 10, -4 }, { -37243, 10, -4 }, { -16061, 10, -4 } }, z { { 21656, 10, -4 }, { 5845, 10, -4 }, { -24718, 10, -4 }, { 10261, 10, -4 }, { -10422, 10, -4 }, { 126, 10, -2 }, { 9161, 10, -4 }, { -199, 10, -3 }, { -13166, 10, -4 }, { -9922, 10, -4 }, { 4369, 10, -4 }, { 14777, 10, -4 }, { 10713, 10, -4 }, { -2478, 10, -4 }, { 9704, 10, -4 }, { -13691, 10, -4 }, { 261, 10, -3 }, { -21131, 10, -4 }, { 4221, 10, -4 }, { -28839, 10, -4 }, { 619, 10, -4 }, { 18749, 10, -4 }, { 308, 10, -3 }, { 14633, 10, -4 }, { -8105, 10, -4 }, { 12302, 10, -4 }, { -5383, 10, -4 }, { -305, 10, -4 }, { -8845, 10, -4 }, { -6305, 10, -4 }, { -22402, 10, -4 }, { -14995, 10, -4 }, { -1107, 10, -3 }, { -1712, 10, -3 }, { 5452, 10, -4 }, { 6221, 10, -4 }, { 24577, 10, -4 }, { 15596, 10, -4 }, { -2808, 10, -3 }, { -1727, 10, -3 }, { 8834, 10, -4 }, { -22389, 10, -4 }, { -33365, 10, -4 }, { -36868, 10, -4 }, { 25145, 10, -4 }, { 25251, 10, -4 }, { 10754, 10, -4 }, { 17642, 10, -4 }, { 23622, 10, -4 }, { -15626, 10, -4 }, { -5281, 10, -4 }, { -12843, 10, -4 }, { 1161, 10, -3 }, { -747, 10, -3 }, { 1306, 10, -4 }, { -13518, 10, -4 }, { -9005, 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 "001DF1C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691018, 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 { 40731, 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 { "11513181 2 17986959737597759942", "11578080 2 18041823108497775156", "11828532 37 18128248094839290319", "12166972 35 18261390122114116535", "12422481 6 17683256758752023768", "12633257 1 17917444076740754040", "12788726 201 18409740555917910626", "13009979 54 18336844072608768329", "13583140 156 16916782946911864702", "14068700 675 18341328968128467925", "14114206 34 16009020649446627773", "14840074 17 17823997648790157984", "15420108 30 17979920402453785529", "17349148 13 18337394949826501815", "17492 89 18052817249833730911", "17980427 26 16542419844634170229", "1813 80 18040709299097073148", "20600515 1 17897988360468759962", "23559900 14 18200873001741400457", "238 59 8284549163354596494", "24893992 56 18260261972472728695", "3027735 51 18116699734416124183", "3052486 1 18339091414346646704", "3680242 22 18198351839391938035", "469060 322 18040996198422053038", "484985 159 18192695761898424886", "5080951 261 18125974132719680842", "508706 21 18200600193866372039", "513202 73 17316195831617230298", "59755656 215 18270397188098244655", "602551 16 18340772520966386616", "6201320 77 15764206672109178646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5984, 10, -1 }, { 1015, 10, -2 }, { 44, 10, -1 }, { 216, 10, -2 }, { 427, 10, -2 }, { 7, 10, -1 }, { -82, 10, -2 }, { -859, 10, -2 }, { 106, 10, -2 }, { -346, 10, -2 }, { -46, 10, -2 }, { 88, 10, -2 }, { 16, 10, -1 }, { -87, 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 { 1257924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 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 { 1, 37, 60, 76, 13, 43, 71, 47, 73, 96, 38, 42, 53, 64, 5, 88, 4, 29, 12, 20, 86, 85, 81, 26, 92, 69, 83, 9, 93, 75, 40, 79, 48, 68, 6, 3, 78, 62, 74, 2, 31, 24, 28, 61, 94, 21, 44, 82, 95, 91, 33, 8, 39, 90, 32, 80, 58, 84, 46, 77, 63, 30, 15, 11, 25, 56, 72, 7, 49, 67, 52, 59, 89, 87, 55, 10, 70, 35, 50, 66, 65, 22, 36, 23, 54, 19, 51, 41, 18, 57, 34, 17, 14, 45, 27, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.08", "12 0.18", "13 -0.14", "14 -0.09", "15 0.17", "16 0.72", "17 0.65", "18 0.3", "19 0.14", "2 -0.37", "21 -0.14", "22 0.29", "23 0.12", "26 0.57", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "5 -0.42", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.58", "7 -0.55", "8 -0.18", "9 0.18" } }, { 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 { 78, 10, -1 } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 19 24 25 hydrophobe", "5 1 8 13 14 15 rings", "6 21 23 27 28 29 30 rings", "6 5 6 14 15 16 17 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 } }