PC-Compounds ::= { { id { id cid 44633870 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 51, 9, 55, 22, 56, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 13, 28, 29, 16, 30, 11, 12, 31, 32, 14, 33, 34, 15, 35, 36, 18, 37, 38, 17, 39, 40, 19, 41, 42, 19, 43, 20, 44, 45, 21, 46, 47, 48, 22, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 16, below 30, parity any, type tetrahedral }, planar { left 16, ltop 9, lbottom 43, right 19, rtop 48, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 37835, 10, -4 }, { 5766, 10, -3 }, { -63212, 10, -4 }, { -58365, 10, -4 }, { 20246, 10, -4 }, { 12825, 10, -4 }, { 35359, 10, -4 }, { -2132, 10, -4 }, { 43897, 10, -4 }, { 7666, 10, -4 }, { -7085, 10, -4 }, { 17159, 10, -4 }, { -9585, 10, -4 }, { -16514, 10, -4 }, { 31722, 10, -4 }, { 39767, 10, -4 }, { -31025, 10, -4 }, { -24651, 10, -4 }, { 35898, 10, -4 }, { -40649, 10, -4 }, { -32002, 10, -4 }, { -54815, 10, -4 }, { 16032, 10, -4 }, { 18504, 10, -4 }, { 17078, 10, -4 }, { 14174, 10, -4 }, { 39025, 10, -4 }, { -3585, 10, -4 }, { -6367, 10, -4 }, { 43126, 10, -4 }, { 10081, 10, -4 }, { 9023, 10, -4 }, { -9926, 10, -4 }, { -8322, 10, -4 }, { 15905, 10, -4 }, { 14608, 10, -4 }, { -5396, 10, -4 }, { -7891, 10, -4 }, { -13483, 10, -4 }, { -15716, 10, -4 }, { 33063, 10, -4 }, { 38209, 10, -4 }, { 40057, 10, -4 }, { -3167, 10, -3 }, { -341, 10, -2 }, { -26411, 10, -4 }, { -2896, 10, -3 }, { 35687, 10, -4 }, { -37545, 10, -4 }, { -40504, 10, -4 }, { 33671, 10, -4 }, { -30768, 10, -4 }, { -2822, 10, -3 }, { -42702, 10, -4 }, { 60299, 10, -4 }, { -72479, 10, -4 } }, y { { 16927, 10, -4 }, { 5869, 10, -4 }, { -2617, 10, -4 }, { -21681, 10, -4 }, { 13987, 10, -4 }, { 27334, 10, -4 }, { 15546, 10, -4 }, { 25705, 10, -4 }, { 3828, 10, -4 }, { -25727, 10, -4 }, { -2851, 10, -3 }, { -36285, 10, -4 }, { 38946, 10, -4 }, { -17575, 10, -4 }, { -33063, 10, -4 }, { -9354, 10, -4 }, { -20514, 10, -4 }, { 37809, 10, -4 }, { -19888, 10, -4 }, { -9616, 10, -4 }, { 51077, 10, -4 }, { -12198, 10, -4 }, { 6854, 10, -4 }, { 10082, 10, -4 }, { 34678, 10, -4 }, { 3129, 10, -3 }, { 24736, 10, -4 }, { 22033, 10, -4 }, { 18189, 10, -4 }, { 3472, 10, -4 }, { -15878, 10, -4 }, { -25061, 10, -4 }, { -38125, 10, -4 }, { -29557, 10, -4 }, { -36908, 10, -4 }, { -46131, 10, -4 }, { 46393, 10, -4 }, { 42725, 10, -4 }, { -7898, 10, -4 }, { -16797, 10, -4 }, { -33165, 10, -4 }, { -4091, 10, -3 }, { -10276, 10, -4 }, { -21549, 10, -4 }, { -30161, 10, -4 }, { 33639, 10, -4 }, { 30739, 10, -4 }, { -19064, 10, -4 }, { 52, 10, -4 }, { -9009, 10, -4 }, { 25192, 10, -4 }, { 55401, 10, -4 }, { 58255, 10, -4 }, { 4966, 10, -3 }, { 14417, 10, -4 }, { -42, 10, -2 } }, z { { -14756, 10, -4 }, { 1293, 10, -4 }, { -52, 10, -2 }, { 6285, 10, -4 }, { 1612, 10, -4 }, { 188, 10, -4 }, { -735, 10, -4 }, { 3029, 10, -4 }, { 446, 10, -3 }, { -2232, 10, -4 }, { 809, 10, -4 }, { 3488, 10, -4 }, { 1214, 10, -4 }, { -4276, 10, -4 }, { 44, 10, -4 }, { -1447, 10, -4 }, { -329, 10, -4 }, { 3639, 10, -4 }, { 5901, 10, -4 }, { -4961, 10, -4 }, { 2541, 10, -4 }, { -566, 10, -4 }, { -557, 10, -3 }, { 11711, 10, -4 }, { 7134, 10, -4 }, { -9944, 10, -4 }, { 4004, 10, -4 }, { 13259, 10, -4 }, { -3742, 10, -4 }, { 15396, 10, -4 }, { 1904, 10, -4 }, { -13097, 10, -4 }, { -3642, 10, -4 }, { 11662, 10, -4 }, { 14369, 10, -4 }, { -606, 10, -4 }, { 8097, 10, -4 }, { -8945, 10, -4 }, { -101, 10, -4 }, { -15184, 10, -4 }, { -10841, 10, -4 }, { 4107, 10, -4 }, { -12278, 10, -4 }, { 10578, 10, -4 }, { -4559, 10, -4 }, { 13628, 10, -4 }, { -3551, 10, -4 }, { 1674, 10, -3 }, { -837, 10, -4 }, { -159, 10, -2 }, { -17717, 10, -4 }, { -7438, 10, -4 }, { 9888, 10, -4 }, { 4349, 10, -4 }, { 5105, 10, -4 }, { -2397, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02A90F0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92278, 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 { 45736, 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 { "10675989 125 18337674238411573104", "12788726 201 18339093686564285780", "12838862 33 18267564966577900400", "14464042 87 18130794472624912259", "14681490 219 18411975875873548503", "15483637 11 18194119621183003713", "16760501 71 18338239379299793755", "17093844 170 18268141136414447736", "3014063 31 18411134731802571391", "338550 245 18192157005469538188", "373842 8 18266455413385418021", "653340 110 18341040844468822672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1229, 10, -2 }, { 697, 10, -2 }, { 77, 10, -2 }, { 898, 10, -2 }, { 573, 10, -2 }, { 9, 10, -2 }, { -375, 10, -2 }, { 16, 10, -2 }, { 483, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { 7, 10, -2 }, { -85, 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 { 800111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2674, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 49, 22, 10, 56, 105, 104, 106, 16, 62, 19, 137, 143, 20, 151, 108, 32, 111, 145, 144, 102, 150, 26, 154, 68, 72, 65, 83, 60, 161, 95, 113, 112, 45, 29, 11, 125, 24, 12, 5, 164, 2, 124, 67, 38, 53, 51, 46, 90, 152, 89, 33, 8, 115, 131, 146, 136, 165, 132, 92, 123, 139, 7, 169, 155, 79, 43, 25, 55, 82, 162, 160, 21, 121, 166, 77, 91, 163, 171, 157, 158, 81, 133, 76, 109, 142, 28, 87, 73, 3, 52, 101, 36, 84, 59, 78, 127, 138, 117, 44, 15, 63, 40, 80, 74, 71, 17, 149, 119, 75, 148, 37, 34, 23, 122, 69, 114, 30, 61, 41, 18, 168, 167, 134, 129, 159, 99, 47, 9, 54, 31, 70, 120, 100, 147, 35, 107, 96, 6, 93, 140, 4, 126, 86, 94, 128, 116, 27, 97, 170, 135, 85, 172, 130, 57, 48, 39, 64, 156, 141, 153, 42, 103, 88, 118, 50, 66, 58, 13, 98, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "15 0.14", "16 -0.29", "19 -0.29", "2 -0.68", "20 0.06", "22 0.66", "3 -0.65", "4 -0.57", "43 0.15", "48 0.15", "51 0.4", "55 0.4", "56 0.5", "7 0.28", "9 0.42" } }, { 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 { 15, 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 1 donor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "5 5 6 8 13 18 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }