PC-Compound ::= { id { id cid 68597072 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 10, 15, 15, 22, 24, 19, 49, 6, 7, 9, 25, 8, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 12, 37, 13, 14, 38, 39, 40, 41, 42, 43, 16, 17, 44, 18, 45, 19, 20, 21, 23, 46, 22, 47, 23, 48, 50, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 25, parity any, type tetrahedral }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, 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 }, conformers { { x { { -19493, 10, -4 }, { -13795, 10, -4 }, { 62644, 10, -4 }, { 27712, 10, -4 }, { -42575, 10, -4 }, { -51274, 10, -4 }, { -41624, 10, -4 }, { -46547, 10, -4 }, { -48373, 10, -4 }, { -32563, 10, -4 }, { -32506, 10, -4 }, { -23027, 10, -4 }, { -9128, 10, -4 }, { -25925, 10, -4 }, { -11146, 10, -4 }, { 1855, 10, -4 }, { 11842, 10, -4 }, { 25168, 10, -4 }, { 32561, 10, -4 }, { 3037, 10, -3 }, { 45154, 10, -4 }, { 50354, 10, -4 }, { 42962, 10, -4 }, { 6735, 10, -3 }, { -32512, 10, -4 }, { -61573, 10, -4 }, { -51787, 10, -4 }, { -51639, 10, -4 }, { -37729, 10, -4 }, { -53209, 10, -4 }, { -47824, 10, -4 }, { -41672, 10, -4 }, { -49769, 10, -4 }, { -58088, 10, -4 }, { -3252, 10, -3 }, { -36061, 10, -4 }, { -29898, 10, -4 }, { -7463, 10, -4 }, { -7402, 10, -4 }, { -1708, 10, -4 }, { -21228, 10, -4 }, { -21787, 10, -4 }, { -36562, 10, -4 }, { 2754, 10, -4 }, { 10359, 10, -4 }, { 24984, 10, -4 }, { 50986, 10, -4 }, { 46417, 10, -4 }, { 34244, 10, -4 }, { 77256, 10, -4 }, { 60972, 10, -4 }, { 6863, 10, -3 } }, y { { 21015, 10, -4 }, { 11619, 10, -4 }, { -3342, 10, -4 }, { -1576, 10, -3 }, { 8553, 10, -4 }, { -4008, 10, -4 }, { 12025, 10, -4 }, { -16823, 10, -4 }, { 20209, 10, -4 }, { 23914, 10, -4 }, { -20659, 10, -4 }, { -26299, 10, -4 }, { -29885, 10, -4 }, { -29519, 10, -4 }, { 14839, 10, -4 }, { 12671, 10, -4 }, { 6709, 10, -4 }, { 3914, 10, -4 }, { -7159, 10, -4 }, { 12549, 10, -4 }, { -9598, 10, -4 }, { -965, 10, -4 }, { 10109, 10, -4 }, { 5891, 10, -4 }, { 6559, 10, -4 }, { -1952, 10, -4 }, { -5947, 10, -4 }, { 14083, 10, -4 }, { 3385, 10, -4 }, { -24987, 10, -4 }, { -15621, 10, -4 }, { 28855, 10, -4 }, { 17333, 10, -4 }, { 23359, 10, -4 }, { 26104, 10, -4 }, { 33022, 10, -4 }, { -18864, 10, -4 }, { -40664, 10, -4 }, { -27114, 10, -4 }, { -24642, 10, -4 }, { -22076, 10, -4 }, { -39344, 10, -4 }, { -30044, 10, -4 }, { 15873, 10, -4 }, { 3453, 10, -4 }, { 21376, 10, -4 }, { -18204, 10, -4 }, { 17234, 10, -4 }, { -22795, 10, -4 }, { 2468, 10, -4 }, { 5902, 10, -4 }, { 15924, 10, -4 } }, z { { -2568, 10, -4 }, { -2289, 10, -3 }, { 1061, 10, -3 }, { -19269, 10, -4 }, { 10617, 10, -4 }, { 13011, 10, -4 }, { -4358, 10, -4 }, { 5997, 10, -4 }, { 1873, 10, -3 }, { -7381, 10, -4 }, { 9749, 10, -4 }, { 2023, 10, -4 }, { 6451, 10, -4 }, { -12403, 10, -4 }, { -11417, 10, -4 }, { -4673, 10, -4 }, { -11337, 10, -4 }, { -5699, 10, -4 }, { -9862, 10, -4 }, { 3943, 10, -4 }, { -4381, 10, -4 }, { 5263, 10, -4 }, { 9425, 10, -4 }, { 20419, 10, -4 }, { 14499, 10, -4 }, { 9804, 10, -4 }, { 23812, 10, -4 }, { -8326, 10, -4 }, { -9844, 10, -4 }, { 9049, 10, -4 }, { -4788, 10, -4 }, { 18682, 10, -4 }, { 29209, 10, -4 }, { 14774, 10, -4 }, { -18127, 10, -4 }, { -2438, 10, -4 }, { 20176, 10, -4 }, { 5524, 10, -4 }, { 16903, 10, -4 }, { 341, 10, -4 }, { -18917, 10, -4 }, { -14949, 10, -4 }, { -14823, 10, -4 }, { 5649, 10, -4 }, { -21605, 10, -4 }, { 7292, 10, -4 }, { -7565, 10, -4 }, { 16837, 10, -4 }, { -20829, 10, -4 }, { 23589, 10, -4 }, { 29324, 10, -4 }, { 16214, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0416B55000000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580197, 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 { 35526, 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 { "11112241 14 17917150481951480053", "11370993 144 18059866012814956685", "11552529 35 18059293296206111607", "12422481 6 18042399140952637442", "12596602 18 15482670186659808951", "12633257 1 18410298029271383188", "12838862 33 18335128766794719237", "13583140 156 16630525184503908275", "13994607 96 13326578501207833151", "14251751 18 18261110781503965536", "14251751 93 18187647986004507003", "16120349 306 18334013852844527923", "17913733 40 17418370312203011070", "1813 80 17385732447234318069", "19377110 9 17749671896067685980", "229767 44 18335421296094532395", "238918 7 18412270505834752111", "312425 54 18340211782335859481", "338550 245 17967537831182277946", "3459 110 17845083155006028048", "484985 159 17750218331639959631", "531348 171 8069759493533176152", "5364581 5 18198329857401593000", "56638632 33 18126568053661610697", "5924683 9 18130503154084344951", "602551 16 18334298673415813692", "7064713 232 18338532858635522465" } }, { 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 }, { 1446, 10, -2 }, { 316, 10, -2 }, { 18, 10, -1 }, { 1461, 10, -2 }, { 178, 10, -2 }, { 5, 10, -2 }, { -111, 10, -2 }, { -889, 10, -2 }, { -461, 10, -2 }, { 25, 10, -2 }, { 3, 10, -1 }, { -3, 10, -1 }, { 73, 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 { 944712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 104, 115, 144, 197, 155, 168, 18, 114, 173, 231, 174, 141, 111, 157, 191, 1, 7, 96, 253, 247, 55, 39, 227, 53, 135, 134, 142, 68, 23, 199, 25, 67, 192, 254, 184, 82, 4, 161, 59, 72, 52, 84, 79, 125, 147, 224, 172, 153, 133, 217, 206, 245, 37, 30, 90, 71, 8, 235, 38, 188, 118, 92, 49, 10, 122, 221, 145, 195, 130, 17, 31, 113, 102, 26, 167, 132, 187, 3, 208, 229, 128, 48, 50, 193, 183, 159, 29, 46, 219, 236, 63, 22, 94, 110, 58, 105, 160, 151, 62, 176, 76, 78, 70, 182, 169, 116, 80, 103, 239, 190, 121, 186, 138, 45, 86, 12, 127, 99, 97, 88, 56, 158, 249, 85, 200, 181, 202, 69, 87, 143, 225, 154, 214, 9, 222, 89, 21, 220, 194, 150, 152, 164, 66, 233, 40, 244, 232, 123, 146, 212, 126, 185, 33, 124, 35, 91, 252, 250, 24, 108, 5, 139, 201, 189, 180, 64, 34, 179, 74, 117, 166, 209, 42, 15, 248, 54, 215, 11, 19, 106, 223, 43, 204, 14, 73, 47, 81, 226, 57, 178, 13, 163, 75, 203, 207, 156, 228, 140, 51, 41, 119, 32, 242, 210, 2, 16, 27, 211, 20, 198, 136, 175, 107, 61, 216, 101, 131, 240, 241, 112, 100, 137, 246, 237, 109, 177, 165, 162, 243, 234, 171, 120, 148, 65, 98, 230, 170, 218, 238, 205, 28, 196, 93, 60, 251, 95, 213, 77, 129, 36, 44, 83, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.43", "10 0.28", "11 -0.29", "12 -0.28", "13 0.14", "14 0.14", "15 0.71", "16 -0.14", "17 -0.18", "18 0.03", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.28", "3 -0.36", "37 0.15", "4 -0.53", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 9 hydrophobe", "3 12 13 14 hydrophobe", "5 5 6 7 8 11 hydrophobe", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } }