PC-Compounds ::= { { id { id cid 5280876 }, 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 { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 46, 17, 53, 17, 20, 6, 9, 25, 26, 10, 27, 28, 8, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 17, 38, 39, 40, 41, 42, 16, 43, 19, 44, 18, 45, 20, 47, 48, 21, 49, 22, 23, 50, 24, 51, 24, 52, 54 }, order { single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 7, bottom 15, below 37, parity clockwise, type tetrahedral }, planar { left 14, ltop 10, lbottom 43, right 16, rtop 18, rbottom 45, parity same, type planar }, planar { left 15, ltop 11, lbottom 44, right 19, rtop 21, rbottom 49, parity same, type planar }, planar { left 21, ltop 19, lbottom 50, right 23, rtop 52, rbottom 24, parity opposite, type planar }, planar { left 22, ltop 20, lbottom 51, right 24, rtop 54, rbottom 23, 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 }, conformers { { x { { -58721, 10, -4 }, { -20213, 10, -4 }, { -24508, 10, -4 }, { 26174, 10, -4 }, { 32867, 10, -4 }, { 46531, 10, -4 }, { -45691, 10, -4 }, { -50905, 10, -4 }, { 25541, 10, -4 }, { 53936, 10, -4 }, { -45506, 10, -4 }, { -42791, 10, -4 }, { 1167, 10, -3 }, { 57765, 10, -4 }, { -40245, 10, -4 }, { 53323, 10, -4 }, { -28394, 10, -4 }, { 43441, 10, -4 }, { -27329, 10, -4 }, { 29223, 10, -4 }, { -17074, 10, -4 }, { 18971, 10, -4 }, { -4169, 10, -4 }, { 6105, 10, -4 }, { 26631, 10, -4 }, { 34134, 10, -4 }, { 52924, 10, -4 }, { 45205, 10, -4 }, { -52205, 10, -4 }, { -35676, 10, -4 }, { -61301, 10, -4 }, { -5111, 10, -3 }, { 31359, 10, -4 }, { 24597, 10, -4 }, { 63259, 10, -4 }, { 48009, 10, -4 }, { -39886, 10, -4 }, { -47056, 10, -4 }, { -43291, 10, -4 }, { 12256, 10, -4 }, { 6598, 10, -4 }, { 5517, 10, -4 }, { 64907, 10, -4 }, { -47262, 10, -4 }, { 5696, 10, -3 }, { -6443, 10, -3 }, { 44766, 10, -4 }, { 45077, 10, -4 }, { -24344, 10, -4 }, { -1978, 10, -3 }, { 22338, 10, -4 }, { -1044, 10, -4 }, { -1079, 10, -3 }, { 2947, 10, -4 } }, y { { -14095, 10, -4 }, { 14187, 10, -4 }, { 26983, 10, -4 }, { -6929, 10, -4 }, { 17079, 10, -4 }, { 14809, 10, -4 }, { 4479, 10, -4 }, { 15008, 10, -4 }, { 29448, 10, -4 }, { 2064, 10, -4 }, { -9905, 10, -4 }, { 16357, 10, -4 }, { 30665, 10, -4 }, { 509, 10, -4 }, { -19355, 10, -4 }, { -875, 10, -3 }, { 19898, 10, -4 }, { -19411, 10, -4 }, { -22848, 10, -4 }, { -14553, 10, -4 }, { -17871, 10, -4 }, { -19974, 10, -4 }, { -21389, 10, -4 }, { -16407, 10, -4 }, { 8239, 10, -4 }, { 17949, 10, -4 }, { 23481, 10, -4 }, { 145, 10, -2 }, { 4931, 10, -4 }, { 7332, 10, -4 }, { 12702, 10, -4 }, { 24699, 10, -4 }, { 38445, 10, -4 }, { 28885, 10, -4 }, { 1572, 10, -4 }, { -6454, 10, -4 }, { -10598, 10, -4 }, { 2425, 10, -3 }, { 7023, 10, -4 }, { 31506, 10, -4 }, { 39575, 10, -4 }, { 21944, 10, -4 }, { 7817, 10, -4 }, { -23358, 10, -4 }, { -8556, 10, -4 }, { -12551, 10, -4 }, { -22878, 10, -4 }, { -28143, 10, -4 }, { -29672, 10, -4 }, { -10828, 10, -4 }, { -26856, 10, -4 }, { -28343, 10, -4 }, { 16376, 10, -4 }, { -9484, 10, -4 } }, z { { -317, 10, -4 }, { -21004, 10, -4 }, { -2653, 10, -4 }, { -19746, 10, -4 }, { 8906, 10, -4 }, { 15502, 10, -4 }, { 8324, 10, -4 }, { -1569, 10, -4 }, { 14121, 10, -4 }, { 11227, 10, -4 }, { 2979, 10, -4 }, { -1442, 10, -3 }, { 7992, 10, -4 }, { -3239, 10, -4 }, { 13428, 10, -4 }, { -1187, 10, -3 }, { -11829, 10, -4 }, { -824, 10, -3 }, { 14432, 10, -4 }, { -10606, 10, -4 }, { 5536, 10, -4 }, { -1209, 10, -4 }, { 6572, 10, -4 }, { -2317, 10, -4 }, { 10692, 10, -4 }, { -195, 10, -3 }, { 1341, 10, -3 }, { 26391, 10, -4 }, { 17162, 10, -4 }, { 11757, 10, -4 }, { -4189, 10, -4 }, { 3579, 10, -4 }, { 11819, 10, -4 }, { 25027, 10, -4 }, { 17011, 10, -4 }, { 14704, 10, -4 }, { -6347, 10, -4 }, { -20709, 10, -4 }, { -20126, 10, -4 }, { -2907, 10, -4 }, { 11823, 10, -4 }, { 10431, 10, -4 }, { -6987, 10, -4 }, { 20709, 10, -4 }, { -22108, 10, -4 }, { 7405, 10, -4 }, { 2044, 10, -4 }, { -14665, 10, -4 }, { 22343, 10, -4 }, { -2258, 10, -4 }, { 6473, 10, -4 }, { 14333, 10, -4 }, { -19373, 10, -4 }, { -10079, 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 "0050946C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 208042, 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 { 40653, 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 { "108634 29 18268998592343758518", "10864689 126 18123187909523844621", "11595378 159 16950558865753408370", "13402501 40 18411135848494295832", "13561361 72 18261387892572467388", "14251757 17 18412544280081982304", "14251764 38 18342181080570349992", "15264996 44 18198922476788083156", "15419008 47 18409740572607390376", "16067690 210 16950566609569458852", "21033648 29 18411414034264594362", "3052486 1 17894349977935009100", "328310 1195 18201999945356801650", "354706 132 18047770208542582732", "508706 21 18260263058091528501", "574716 61 15769482222707460825", "57828716 16 15936407845666398649", "9981440 41 17677060049216618411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1459, 10, -2 }, { 374, 10, -2 }, { 171, 10, -2 }, { 77, 10, -2 }, { 17, 10, -1 }, { -35, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { -59, 10, -2 }, { 77, 10, -2 }, { 3, 10, -1 }, { 34, 10, -2 }, { 418, 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 { 902009, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 79, 86, 93, 26, 67, 48, 98, 87, 25, 50, 77, 75, 56, 54, 99, 33, 46, 49, 41, 100, 20, 21, 90, 53, 35, 89, 32, 57, 81, 29, 14, 70, 97, 66, 17, 39, 52, 65, 34, 13, 64, 42, 92, 88, 96, 23, 16, 59, 61, 19, 68, 12, 71, 45, 30, 84, 27, 78, 80, 72, 5, 37, 11, 83, 47, 40, 69, 15, 62, 74, 82, 85, 95, 43, 10, 76, 28, 63, 2, 7, 9, 73, 91, 22, 60, 36, 3, 51, 8, 24, 58, 6, 94, 55, 4, 31, 18, 44 } } } } }, 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 0.14", "11 0.42", "12 0.06", "14 -0.29", "15 -0.29", "16 -0.29", "17 0.66", "18 0.2", "19 -0.15", "2 -0.65", "20 0.49", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "3 -0.57", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.5", "54 0.15" } }, { 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 { 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 { "8", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 17 anion", "5 5 6 9 10 14 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }