PC-Compounds ::= { { id { id cid 3179908 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 37, 37, 37 }, aid2 { 17, 20, 26, 29, 27, 29, 11, 17, 47, 16, 19, 20, 8, 9, 23, 30, 10, 30, 12, 13, 38, 14, 39, 40, 15, 41, 42, 15, 43, 44, 45, 46, 17, 18, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54, 55, 24, 25, 56, 57, 26, 58, 28, 59, 27, 28, 60, 61, 62, 31, 32, 33, 35, 63, 36, 64, 35, 36, 37, 65, 66, 67, 68, 69 }, order { double, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 17, bottom 18, below 48, parity any, type tetrahedral } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 8593, 10, -4 }, { 813, 10, -4 }, { 7778, 10, -4 }, { 22924, 10, -4 }, { 24915, 10, -4 }, { 19338, 10, -4 }, { -16402, 10, -4 }, { -21455, 10, -4 }, { -25137, 10, -4 }, { -36804, 10, -4 }, { 2036, 10, -3 }, { 27362, 10, -4 }, { 24133, 10, -4 }, { 40581, 10, -4 }, { 38637, 10, -4 }, { 2573, 10, -3 }, { 18565, 10, -4 }, { 25306, 10, -4 }, { 27744, 10, -4 }, { 5926, 10, -4 }, { 32342, 10, -4 }, { 26738, 10, -4 }, { -2179, 10, -4 }, { 17044, 10, -4 }, { 35574, 10, -4 }, { 16508, 10, -4 }, { 25156, 10, -4 }, { 34817, 10, -4 }, { 11906, 10, -4 }, { -34267, 10, -4 }, { -44541, 10, -4 }, { -41382, 10, -4 }, { -57708, 10, -4 }, { -64555, 10, -4 }, { -51389, 10, -4 }, { -67715, 10, -4 }, { -75254, 10, -4 }, { 951, 10, -3 }, { 21399, 10, -4 }, { 28905, 10, -4 }, { 22938, 10, -4 }, { 17889, 10, -4 }, { 43292, 10, -4 }, { 487, 10, -2 }, { 4546, 10, -3 }, { 40804, 10, -4 }, { 33638, 10, -4 }, { 36173, 10, -4 }, { 30772, 10, -4 }, { 15495, 10, -4 }, { 24605, 10, -4 }, { 38138, 10, -4 }, { 42564, 10, -4 }, { 26967, 10, -4 }, { 32893, 10, -4 }, { 439, 10, -4 }, { -1799, 10, -4 }, { 10188, 10, -4 }, { 43114, 10, -4 }, { 41608, 10, -4 }, { 3383, 10, -4 }, { 14873, 10, -4 }, { -31234, 10, -4 }, { -6048, 10, -3 }, { -48809, 10, -4 }, { -77941, 10, -4 }, { -71257, 10, -4 }, { -83146, 10, -4 }, { -7971, 10, -3 } }, y { { 9234, 10, -4 }, { -9367, 10, -4 }, { -48743, 10, -4 }, { -46282, 10, -4 }, { 25301, 10, -4 }, { 1224, 10, -4 }, { 10575, 10, -4 }, { 8575, 10, -4 }, { 9985, 10, -4 }, { 7432, 10, -4 }, { 2941, 10, -3 }, { 21726, 10, -4 }, { 43865, 10, -4 }, { 29072, 10, -4 }, { 43154, 10, -4 }, { 12616, 10, -4 }, { 15428, 10, -4 }, { 24937, 10, -4 }, { -10664, 10, -4 }, { 59, 10, -3 }, { 22647, 10, -4 }, { -20033, 10, -4 }, { 13252, 10, -4 }, { -30092, 10, -4 }, { -18597, 10, -4 }, { -38455, 10, -4 }, { -37049, 10, -4 }, { -27203, 10, -4 }, { -53662, 10, -4 }, { 6649, 10, -4 }, { 3985, 10, -4 }, { 3291, 10, -4 }, { 2099, 10, -4 }, { -1178, 10, -4 }, { 709, 10, -4 }, { -483, 10, -4 }, { -395, 10, -3 }, { 27991, 10, -4 }, { 22328, 10, -4 }, { 11135, 10, -4 }, { 50534, 10, -4 }, { 47712, 10, -4 }, { 29283, 10, -4 }, { 24014, 10, -4 }, { 44755, 10, -4 }, { 50864, 10, -4 }, { 29208, 10, -4 }, { 10253, 10, -4 }, { 33059, 10, -4 }, { 29263, 10, -4 }, { -1592, 10, -3 }, { -7674, 10, -4 }, { 19034, 10, -4 }, { 15378, 10, -4 }, { 32021, 10, -4 }, { 2026, 10, -3 }, { 18758, 10, -4 }, { -31442, 10, -4 }, { -10766, 10, -4 }, { -26125, 10, -4 }, { -53068, 10, -4 }, { -64163, 10, -4 }, { 4714, 10, -4 }, { 2586, 10, -4 }, { 208, 10, -4 }, { -192, 10, -3 }, { -9315, 10, -4 }, { -10223, 10, -4 }, { 5439, 10, -4 } }, z { { 3492, 10, -4 }, { -28926, 10, -4 }, { 3289, 10, -4 }, { 21872, 10, -4 }, { 7244, 10, -4 }, { -19389, 10, -4 }, { -1942, 10, -3 }, { -7167, 10, -4 }, { -29568, 10, -4 }, { -23776, 10, -4 }, { 20295, 10, -4 }, { 31441, 10, -4 }, { 23274, 10, -4 }, { 336, 10, -2 }, { 27972, 10, -4 }, { -13321, 10, -4 }, { -159, 10, -4 }, { -22389, 10, -4 }, { -21146, 10, -4 }, { -23731, 10, -4 }, { -35695, 10, -4 }, { -9456, 10, -4 }, { -21598, 10, -4 }, { -9446, 10, -4 }, { 1386, 10, -4 }, { 1515, 10, -4 }, { 12127, 10, -4 }, { 12364, 10, -4 }, { 16205, 10, -4 }, { -10404, 10, -4 }, { -777, 10, -4 }, { 12791, 10, -4 }, { -4978, 10, -4 }, { 17958, 10, -4 }, { 22159, 10, -4 }, { 4389, 10, -4 }, { 27971, 10, -4 }, { 20794, 10, -4 }, { 4063, 10, -3 }, { 29142, 10, -4 }, { 14676, 10, -4 }, { 31432, 10, -4 }, { 44206, 10, -4 }, { 28249, 10, -4 }, { 19542, 10, -4 }, { 35433, 10, -4 }, { 381, 10, -3 }, { -10926, 10, -4 }, { -17409, 10, -4 }, { -24219, 10, -4 }, { -30256, 10, -4 }, { -22973, 10, -4 }, { -34181, 10, -4 }, { -4186, 10, -3 }, { -41324, 10, -4 }, { -138, 10, -2 }, { -31094, 10, -4 }, { -17732, 10, -4 }, { 1338, 10, -4 }, { 20745, 10, -4 }, { 23072, 10, -4 }, { 15176, 10, -4 }, { 16421, 10, -4 }, { -15479, 10, -4 }, { 32705, 10, -4 }, { 997, 10, -4 }, { 36643, 10, -4 }, { 23687, 10, -4 }, { 31403, 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 "0030858400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92394, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61053, 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 { "10258939 38 16806449098733304822", "10581848 197 18189314892808720418", "11070050 100 18340490087616304940", "11421498 54 17985284984205036238", "1200032 147 17059504078581994665", "12128747 34 18120645839120903109", "12156800 1 17615692173458652504", "12522641 24 18270135547886863963", "12549972 3 18046325462911320269", "12758862 65 17972570243951798922", "14020679 6 18199736107425005712", "15001296 14 16773529840741205121", "15475509 35 18335150765348093355", "17909252 39 17531827756946490079", "20501277 246 18116143381506252427", "21796203 349 18199459974934521682", "23559900 14 17459467754852075239", "244849 19 18117535380813048045", "2835447 4 17027122091862366730", "4616759 239 16458507355465726690", "50150288 127 17118005944432697440", "5223283 242 9438590985017638033", "550186 83 17269793163506236513", "6823239 73 17313106306958720725", "7288768 16 17771334567977599809", "86090 222 18187377510302418363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70808, 10, -2 }, { 1265, 10, -2 }, { 644, 10, -2 }, { 425, 10, -2 }, { 3462, 10, -2 }, { 625, 10, -2 }, { -6, 10, -1 }, { -41, 10, -1 }, { 842, 10, -2 }, { -1245, 10, -2 }, { 677, 10, -2 }, { -234, 10, -2 }, { -308, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1528215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3901, 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 { 2, 101, 224, 119, 90, 226, 59, 114, 122, 145, 4, 109, 174, 127, 128, 167, 149, 194, 140, 230, 142, 44, 188, 39, 214, 189, 80, 34, 217, 165, 196, 215, 216, 201, 162, 105, 36, 61, 184, 116, 47, 186, 160, 17, 219, 231, 144, 137, 158, 176, 135, 218, 68, 197, 112, 62, 205, 42, 76, 172, 200, 16, 229, 132, 56, 168, 136, 131, 223, 159, 151, 209, 199, 35, 154, 232, 13, 153, 69, 166, 183, 84, 202, 225, 123, 118, 177, 133, 24, 43, 155, 86, 73, 211, 206, 99, 54, 169, 227, 22, 103, 222, 173, 72, 79, 204, 175, 88, 111, 20, 187, 221, 19, 41, 129, 178, 33, 92, 143, 146, 210, 52, 113, 9, 38, 63, 185, 94, 49, 96, 23, 134, 182, 93, 141, 100, 207, 3, 27, 117, 75, 125, 115, 77, 161, 208, 6, 139, 45, 91, 64, 48, 108, 31, 29, 30, 65, 120, 83, 95, 106, 55, 148, 15, 51, 126, 203, 28, 198, 164, 180, 50, 213, 171, 25, 98, 18, 191, 32, 37, 156, 190, 181, 195, 89, 12, 179, 138, 82, 157, 78, 67, 152, 97, 81, 192, 147, 58, 150, 104, 87, 5, 110, 60, 21, 124, 8, 212, 26, 11, 66, 163, 85, 107, 46, 102, 228, 53, 71, 14, 193, 74, 10, 1, 70, 220, 121, 57, 7, 170, 130, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.23", "11 0.3", "16 0.36", "17 0.57", "19 0.44", "2 -0.57", "20 0.57", "22 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.14", "35 -0.15", "36 -0.15", "37 0.14", "4 -0.36", "47 0.37", "5 -0.73", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.58", "8 -0.71", "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 { 126, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 8 10 30 cation", "5 11 12 13 14 15 rings", "5 3 4 26 27 29 rings", "5 7 8 9 10 30 rings", "6 22 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }