PC-Compounds ::= { { id { id cid 70698744 }, 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, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24 }, aid2 { 7, 52, 9, 53, 23, 54, 23, 6, 8, 25, 26, 12, 27, 28, 11, 13, 29, 23, 31, 32, 10, 17, 30, 15, 33, 34, 18, 35, 36, 16, 37, 19, 38, 16, 21, 39, 40, 20, 41, 42, 22, 43, 44, 45, 46, 20, 47, 48, 24, 49, 24, 50, 51 }, 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, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 11, bottom 13, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 17, below 30, parity any, type tetrahedral }, planar { left 12, ltop 6, lbottom 37, right 16, rtop 14, rbottom 42, parity same, type planar }, planar { left 13, ltop 7, lbottom 38, right 19, rtop 47, rbottom 20, parity opposite, type planar }, planar { left 15, ltop 10, lbottom 41, right 20, rtop 19, rbottom 48, parity same, type planar }, planar { left 17, ltop 9, lbottom 43, right 22, rtop 50, rbottom 24, parity opposite, type planar }, planar { left 21, ltop 14, lbottom 49, right 24, rtop 22, rbottom 51, parity same, 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 { { 25924, 10, -4 }, { -10802, 10, -4 }, { 194, 10, -2 }, { -2347, 10, -4 }, { -10754, 10, -4 }, { -13309, 10, -4 }, { 27095, 10, -4 }, { 4009, 10, -4 }, { -755, 10, -3 }, { 3759, 10, -4 }, { 38054, 10, -4 }, { -27883, 10, -4 }, { 30207, 10, -4 }, { -30955, 10, -4 }, { 17074, 10, -4 }, { -35353, 10, -4 }, { -20091, 10, -4 }, { 39713, 10, -4 }, { 22067, 10, -4 }, { 25267, 10, -4 }, { -39487, 10, -4 }, { -24071, 10, -4 }, { 6228, 10, -4 }, { -36196, 10, -4 }, { -16128, 10, -4 }, { -15109, 10, -4 }, { -8111, 10, -4 }, { -8716, 10, -4 }, { 17447, 10, -4 }, { -4532, 10, -4 }, { 9485, 10, -4 }, { 812, 10, -3 }, { 1859, 10, -4 }, { 4051, 10, -4 }, { 3569, 10, -3 }, { 47633, 10, -4 }, { -32794, 10, -4 }, { 39668, 10, -4 }, { -32393, 10, -4 }, { -20268, 10, -4 }, { 20072, 10, -4 }, { -45769, 10, -4 }, { -26454, 10, -4 }, { 43131, 10, -4 }, { 30274, 10, -4 }, { 47143, 10, -4 }, { 12677, 10, -4 }, { 34704, 10, -4 }, { -48855, 10, -4 }, { -17413, 10, -4 }, { -42903, 10, -4 }, { 2346, 10, -3 }, { -3024, 10, -4 }, { 21155, 10, -4 } }, y { { -24672, 10, -4 }, { 38912, 10, -4 }, { 11559, 10, -4 }, { 14344, 10, -4 }, { -7397, 10, -4 }, { -19799, 10, -4 }, { -19018, 10, -4 }, { -3693, 10, -4 }, { 25736, 10, -4 }, { 26683, 10, -4 }, { -26523, 10, -4 }, { -23309, 10, -4 }, { -4418, 10, -4 }, { -21705, 10, -4 }, { 29167, 10, -4 }, { -24115, 10, -4 }, { 19799, 10, -4 }, { -21802, 10, -4 }, { 5392, 10, -4 }, { 19415, 10, -4 }, { -11384, 10, -4 }, { 6979, 10, -4 }, { 8245, 10, -4 }, { 1605, 10, -4 }, { 1179, 10, -4 }, { -9027, 10, -4 }, { -28366, 10, -4 }, { -18287, 10, -4 }, { -20416, 10, -4 }, { 19865, 10, -4 }, { -1218, 10, -3 }, { -1346, 10, -4 }, { 35122, 10, -4 }, { 17848, 10, -4 }, { -3724, 10, -3 }, { -25657, 10, -4 }, { -25577, 10, -4 }, { -1933, 10, -4 }, { -31118, 10, -4 }, { -1974, 10, -3 }, { 39511, 10, -4 }, { -27041, 10, -4 }, { 26882, 10, -4 }, { -11417, 10, -4 }, { -22585, 10, -4 }, { -27978, 10, -4 }, { 2479, 10, -4 }, { 22106, 10, -4 }, { -14672, 10, -4 }, { 222, 10, -4 }, { 8506, 10, -4 }, { -34019, 10, -4 }, { 42444, 10, -4 }, { 19367, 10, -4 } }, z { { -6486, 10, -4 }, { 3595, 10, -4 }, { -33684, 10, -4 }, { -39768, 10, -4 }, { -22983, 10, -4 }, { -14298, 10, -4 }, { 6569, 10, -4 }, { -24602, 10, -4 }, { 8091, 10, -4 }, { 18431, 10, -4 }, { 14237, 10, -4 }, { -13308, 10, -4 }, { 4882, 10, -4 }, { 11951, 10, -4 }, { 1194, 10, -3 }, { -2188, 10, -4 }, { 1395, 10, -3 }, { 28611, 10, -4 }, { 9056, 10, -4 }, { 7742, 10, -4 }, { 1873, 10, -3 }, { 13682, 10, -4 }, { -33566, 10, -4 }, { 19417, 10, -4 }, { -18723, 10, -4 }, { -32934, 10, -4 }, { -18769, 10, -4 }, { -4496, 10, -4 }, { 11588, 10, -4 }, { -666, 10, -4 }, { -28841, 10, -4 }, { -14762, 10, -4 }, { 25207, 10, -4 }, { 24903, 10, -4 }, { 14255, 10, -4 }, { 8947, 10, -4 }, { -22757, 10, -4 }, { 114, 10, -4 }, { 17434, 10, -4 }, { 1298, 10, -3 }, { 10475, 10, -4 }, { -347, 10, -3 }, { 19267, 10, -4 }, { 29066, 10, -4 }, { 341, 10, -2 }, { 33757, 10, -4 }, { 13634, 10, -4 }, { 308, 10, -3 }, { 23158, 10, -4 }, { 8434, 10, -4 }, { 24455, 10, -4 }, { -5423, 10, -4 }, { -1049, 10, -4 }, { -39357, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C6F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 217184, 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 { 45729, 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 { "12633257 1 18272940384115362731", "13165054 49 16963178885162931080", "13947920 24 10667244651021910498", "15403338 16 17839726399149869287", "19315092 285 17692210399707580927", "19777482 4 17198779173490603725", "20397935 3 17909588027462954828", "25222932 49 17264126650482592039", "35225 105 17756984506610330195", "484985 159 17834363775824603458", "6823239 73 17343543043673319385" } }, { 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 }, { 681, 10, -2 }, { 439, 10, -2 }, { 392, 10, -2 }, { 27, 10, -2 }, { 259, 10, -2 }, { 465, 10, -2 }, { -515, 10, -2 }, { -631, 10, -2 }, { -58, 10, -2 }, { -144, 10, -2 }, { -106, 10, -2 }, { -74, 10, -2 }, { -191, 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 { 901304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 114, 41, 64, 85, 126, 33, 119, 127, 69, 139, 42, 122, 26, 74, 34, 60, 92, 77, 39, 97, 44, 65, 128, 31, 120, 7, 138, 13, 61, 52, 29, 37, 137, 87, 82, 101, 62, 15, 98, 100, 125, 104, 18, 32, 103, 95, 73, 113, 14, 4, 108, 11, 47, 107, 25, 70, 88, 54, 133, 66, 116, 59, 49, 40, 71, 83, 105, 78, 38, 131, 91, 99, 28, 21, 56, 112, 30, 89, 24, 45, 90, 23, 124, 96, 140, 111, 57, 2, 129, 94, 3, 134, 63, 43, 10, 19, 58, 81, 36, 117, 123, 12, 115, 118, 55, 72, 22, 27, 132, 106, 79, 46, 76, 135, 68, 17, 67, 110, 141, 20, 16, 35, 9, 102, 93, 51, 80, 121, 5, 136, 86, 6, 48, 75, 109, 53, 130, 8, 84, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 0.14", "12 -0.29", "13 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 -0.29", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.29", "22 -0.15", "23 0.66", "24 -0.15", "3 -0.65", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.4", "53 0.4", "54 0.5", "6 0.14", "7 0.42", "8 0.06", "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 { 13, 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 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 23 anion", "4 5 6 8 12 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }