PC-Compounds ::= { { id { id cid 53951038 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 42, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 12, 35, 13, 14, 36, 37, 16, 38, 39, 15, 40, 41, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 4, below 28, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 12, rbottom 35, parity any, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 17, rbottom 49, parity any, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 19, rbottom 52, parity any, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, parity any, 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 }, conformers { { x { { -55998, 10, -4 }, { 14048, 10, -4 }, { 10874, 10, -4 }, { -42729, 10, -4 }, { -31663, 10, -4 }, { -44378, 10, -4 }, { -3114, 10, -3 }, { -32113, 10, -4 }, { -20471, 10, -4 }, { -24597, 10, -4 }, { 16785, 10, -4 }, { -1243, 10, -3 }, { 31514, 10, -4 }, { 7263, 10, -4 }, { 34054, 10, -4 }, { -19, 10, -3 }, { 42492, 10, -4 }, { 39966, 10, -4 }, { 19217, 10, -4 }, { 6906, 10, -4 }, { 36854, 10, -4 }, { 2491, 10, -3 }, { 10825, 10, -4 }, { -52282, 10, -4 }, { -40856, 10, -4 }, { -21934, 10, -4 }, { -33494, 10, -4 }, { -46304, 10, -4 }, { -2906, 10, -3 }, { -40874, 10, -4 }, { -2926, 10, -3 }, { -22444, 10, -4 }, { -10551, 10, -4 }, { -20275, 10, -4 }, { -27404, 10, -4 }, { 13553, 10, -4 }, { 15959, 10, -4 }, { -10577, 10, -4 }, { -14325, 10, -4 }, { 35077, 10, -4 }, { 3747, 10, -3 }, { -63607, 10, -4 }, { -2998, 10, -4 }, { 7073, 10, -4 }, { 30677, 10, -4 }, { 2854, 10, -4 }, { 53289, 10, -4 }, { 38221, 10, -4 }, { 43532, 10, -4 }, { 16851, 10, -4 }, { 26849, 10, -4 }, { 3493, 10, -4 }, { 43241, 10, -4 }, { 18581, 10, -4 }, { 16371, 10, -4 } }, y { { 6185, 10, -4 }, { -2624, 10, -4 }, { -22463, 10, -4 }, { -9023, 10, -4 }, { -10677, 10, -4 }, { 5369, 10, -4 }, { -2504, 10, -3 }, { 10351, 10, -4 }, { -26697, 10, -4 }, { 20924, 10, -4 }, { -32293, 10, -4 }, { 25338, 10, -4 }, { -28079, 10, -4 }, { -21266, 10, -4 }, { -16991, 10, -4 }, { 25265, 10, -4 }, { 5896, 10, -4 }, { -5177, 10, -4 }, { 37309, 10, -4 }, { 36282, 10, -4 }, { 18929, 10, -4 }, { 24279, 10, -4 }, { -15793, 10, -4 }, { -12342, 10, -4 }, { -15752, 10, -4 }, { -8056, 10, -4 }, { -3791, 10, -4 }, { 11885, 10, -4 }, { -3193, 10, -3 }, { -27841, 10, -4 }, { 4647, 10, -4 }, { -20162, 10, -4 }, { -24287, 10, -4 }, { -37034, 10, -4 }, { 26784, 10, -4 }, { -35886, 10, -4 }, { -40817, 10, -4 }, { 18808, 10, -4 }, { 35363, 10, -4 }, { -25299, 10, -4 }, { -36753, 10, -4 }, { 3373, 10, -4 }, { -25082, 10, -4 }, { -1308, 10, -3 }, { -1896, 10, -3 }, { 15586, 10, -4 }, { 7029, 10, -4 }, { 3386, 10, -4 }, { -333, 10, -3 }, { 43506, 10, -4 }, { 42747, 10, -4 }, { 45783, 10, -4 }, { 24439, 10, -4 }, { 18725, 10, -4 }, { 817, 10, -4 } }, z { { 9085, 10, -4 }, { 21059, 10, -4 }, { 31664, 10, -4 }, { -4251, 10, -4 }, { -14753, 10, -4 }, { 883, 10, -4 }, { -19985, 10, -4 }, { 8094, 10, -4 }, { -30687, 10, -4 }, { 4651, 10, -4 }, { 3221, 10, -4 }, { 12256, 10, -4 }, { 261, 10, -3 }, { 7805, 10, -4 }, { -7181, 10, -4 }, { 3546, 10, -4 }, { -14651, 10, -4 }, { -4835, 10, -4 }, { -797, 10, -3 }, { 629, 10, -4 }, { -9799, 10, -4 }, { -12791, 10, -4 }, { 21401, 10, -4 }, { -8531, 10, -4 }, { 4224, 10, -4 }, { -10437, 10, -4 }, { -2309, 10, -3 }, { -7735, 10, -4 }, { -11717, 10, -4 }, { -24178, 10, -4 }, { 16919, 10, -4 }, { -39244, 10, -4 }, { -26731, 10, -4 }, { -34277, 10, -4 }, { -407, 10, -3 }, { -6629, 10, -4 }, { 10082, 10, -4 }, { 2087, 10, -3 }, { 16279, 10, -4 }, { 12596, 10, -4 }, { -488, 10, -4 }, { 3722, 10, -4 }, { 8358, 10, -4 }, { 517, 10, -4 }, { -17346, 10, -4 }, { -345, 10, -4 }, { -1615, 10, -3 }, { -24437, 10, -4 }, { 5295, 10, -4 }, { -167, 10, -2 }, { -2264, 10, -4 }, { 4712, 10, -4 }, { -2908, 10, -4 }, { -19707, 10, -4 }, { 29946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03373A3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 94026, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "11112662 9 17840559786182908064", "14251764 3 15864352484045951204", "15403338 16 18042971974105555543", "19026451 147 18114740417574860322", "238 59 18188501275536446864", "4283 87 18341332274752366660", "4409770 3 16895965133086476276", "463206 1 18341339984239846013", "574716 61 18410011044020242175", "66674814 147 17973994352254517284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 912, 10, -2 }, { 527, 10, -2 }, { 243, 10, -2 }, { 633, 10, -2 }, { 148, 10, -2 }, { -37, 10, -2 }, { -69, 10, -2 }, { 284, 10, -2 }, { -244, 10, -2 }, { 66, 10, -2 }, { 25, 10, -2 }, { -222, 10, -2 }, { -384, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 858929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 173, 80, 40, 101, 77, 54, 137, 169, 116, 132, 143, 109, 87, 47, 9, 2, 158, 31, 128, 138, 150, 127, 176, 50, 30, 34, 155, 83, 55, 35, 146, 154, 112, 90, 8, 174, 160, 92, 71, 73, 136, 81, 170, 60, 69, 57, 134, 75, 161, 76, 98, 159, 67, 117, 61, 95, 124, 62, 121, 113, 52, 43, 123, 177, 53, 85, 16, 46, 58, 94, 126, 23, 107, 48, 115, 32, 165, 13, 103, 68, 39, 147, 151, 82, 120, 129, 70, 89, 4, 153, 131, 3, 156, 74, 24, 33, 93, 10, 178, 44, 72, 63, 29, 162, 172, 99, 114, 108, 78, 41, 105, 26, 164, 97, 144, 145, 166, 119, 133, 11, 175, 139, 96, 148, 49, 79, 64, 84, 38, 149, 111, 152, 157, 141, 106, 25, 142, 37, 36, 20, 45, 18, 6, 110, 122, 7, 104, 17, 167, 135, 65, 86, 171, 59, 88, 42, 102, 125, 22, 19, 56, 163, 15, 130, 12, 168, 14, 66, 140, 28, 179, 100, 118, 27, 91, 5, 51, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "12 0.28", "13 0.14", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "31 0.15", "35 0.15", "42 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.42", "8 -0.29" } }, { 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 { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 11 13 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }