PC-Compounds ::= { { id { id cid 5283210 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 42, 7, 43, 9, 45, 25, 59, 25, 7, 8, 26, 9, 27, 12, 28, 29, 15, 30, 11, 13, 31, 32, 14, 33, 34, 14, 35, 16, 36, 37, 38, 17, 39, 19, 40, 41, 18, 44, 22, 46, 47, 48, 49, 50, 21, 23, 51, 52, 24, 53, 54, 23, 55, 56, 25, 57, 58 }, order { 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, double, 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, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 15, below 30, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 35, right 14, rtop 11, rbottom 38, parity same, type planar }, planar { left 15, ltop 9, lbottom 39, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 22, ltop 18, lbottom 55, right 23, rtop 20, rbottom 56, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 385, 10, -3 }, { 10645, 10, -4 }, { 32077, 10, -4 }, { -19596, 10, -4 }, { -13916, 10, -4 }, { 355, 10, -3 }, { 14125, 10, -4 }, { -10575, 10, -4 }, { 28556, 10, -4 }, { -44891, 10, -4 }, { -35302, 10, -4 }, { -20156, 10, -4 }, { -49723, 10, -4 }, { -31166, 10, -4 }, { 38919, 10, -4 }, { -59208, 10, -4 }, { 47594, 10, -4 }, { 49345, 10, -4 }, { -6386, 10, -3 }, { 27997, 10, -4 }, { 13769, 10, -4 }, { 47153, 10, -4 }, { 38113, 10, -4 }, { 3393, 10, -4 }, { -10694, 10, -4 }, { 6185, 10, -4 }, { 13743, 10, -4 }, { -14037, 10, -4 }, { -10154, 10, -4 }, { 28646, 10, -4 }, { -39931, 10, -4 }, { -53604, 10, -4 }, { -26701, 10, -4 }, { -40358, 10, -4 }, { -18006, 10, -4 }, { -41025, 10, -4 }, { -54779, 10, -4 }, { -3764, 10, -3 }, { 39324, 10, -4 }, { -54214, 10, -4 }, { -6799, 10, -3 }, { -2551, 10, -4 }, { 16282, 10, -4 }, { 54408, 10, -4 }, { 40903, 10, -4 }, { 59726, 10, -4 }, { 43242, 10, -4 }, { -70592, 10, -4 }, { -5535, 10, -3 }, { -6923, 10, -3 }, { 28942, 10, -4 }, { 29861, 10, -4 }, { 12071, 10, -4 }, { 12463, 10, -4 }, { 53821, 10, -4 }, { 38101, 10, -4 }, { 465, 10, -3 }, { 4691, 10, -4 }, { -28866, 10, -4 } }, y { { 12741, 10, -4 }, { 8418, 10, -4 }, { 31707, 10, -4 }, { -2497, 10, -3 }, { -28812, 10, -4 }, { 23329, 10, -4 }, { 20352, 10, -4 }, { 24294, 10, -4 }, { 1924, 10, -3 }, { 1023, 10, -3 }, { 11486, 10, -4 }, { 31345, 10, -4 }, { -4114, 10, -4 }, { 25642, 10, -4 }, { 16055, 10, -4 }, { -5353, 10, -4 }, { 5809, 10, -4 }, { -4835, 10, -4 }, { -196, 10, -2 }, { -26351, 10, -4 }, { -27679, 10, -4 }, { -18542, 10, -4 }, { -27664, 10, -4 }, { -25941, 10, -4 }, { -26789, 10, -4 }, { 32625, 10, -4 }, { 28591, 10, -4 }, { 14386, 10, -4 }, { 30327, 10, -4 }, { 11688, 10, -4 }, { 13896, 10, -4 }, { 167, 10, -2 }, { 4828, 10, -4 }, { 7739, 10, -4 }, { 41705, 10, -4 }, { -10603, 10, -4 }, { -7783, 10, -4 }, { 31559, 10, -4 }, { 22947, 10, -4 }, { -1579, 10, -4 }, { 999, 10, -4 }, { 14886, 10, -4 }, { 7846, 10, -4 }, { 5245, 10, -4 }, { 30664, 10, -4 }, { -4337, 10, -4 }, { -2991, 10, -4 }, { -19894, 10, -4 }, { -26161, 10, -4 }, { -23586, 10, -4 }, { -16883, 10, -4 }, { -34288, 10, -4 }, { -20152, 10, -4 }, { -37476, 10, -4 }, { -21396, 10, -4 }, { -37196, 10, -4 }, { -16151, 10, -4 }, { -33772, 10, -4 }, { -25417, 10, -4 } }, z { { 1382, 10, -3 }, { -13578, 10, -4 }, { 4946, 10, -4 }, { 18344, 10, -4 }, { -3358, 10, -4 }, { 4259, 10, -4 }, { -6538, 10, -4 }, { -1765, 10, -4 }, { -1152, 10, -4 }, { -2165, 10, -4 }, { 9729, 10, -4 }, { 7441, 10, -4 }, { -4569, 10, -4 }, { 12558, 10, -4 }, { -11596, 10, -4 }, { -16521, 10, -4 }, { -11697, 10, -4 }, { -1263, 10, -4 }, { -19117, 10, -4 }, { 7941, 10, -4 }, { 2495, 10, -4 }, { -6972, 10, -4 }, { -3069, 10, -4 }, { 13573, 10, -4 }, { 8253, 10, -4 }, { 9444, 10, -4 }, { -13795, 10, -4 }, { -4813, 10, -4 }, { -10927, 10, -4 }, { 6749, 10, -4 }, { -11241, 10, -4 }, { -517, 10, -4 }, { 8454, 10, -4 }, { 18731, 10, -4 }, { 9926, 10, -4 }, { -6187, 10, -4 }, { 4448, 10, -4 }, { 18974, 10, -4 }, { -20021, 10, -4 }, { -25524, 10, -4 }, { -14859, 10, -4 }, { 20815, 10, -4 }, { -21475, 10, -4 }, { -20181, 10, -4 }, { 8903, 10, -4 }, { 2267, 10, -4 }, { 7574, 10, -4 }, { -2774, 10, -3 }, { -212, 10, -2 }, { -10452, 10, -4 }, { 13321, 10, -4 }, { 15278, 10, -4 }, { -5314, 10, -4 }, { -228, 10, -3 }, { -15103, 10, -4 }, { -8334, 10, -4 }, { 18325, 10, -4 }, { 21125, 10, -4 }, { 15164, 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 "00509D8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 208484, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1100329 8 18263937540484824194", "11513181 2 18056488244096079406", "12596602 18 17560519500389713200", "12645989 146 18052824641878791782", "14117953 113 16966886338690341542", "14681490 219 18411692206353062223", "14784336 7 18272366494922728633", "14931854 50 18409169896076330534", "17093844 170 18336543945248701608", "17138139 8 18342737424842600288", "19930381 70 17541672612542369218", "20028762 73 18270960133725407814", "338550 245 18262250915027346444", "45266715 3 17982711254906870753", "463206 1 18337685117484398512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1251, 10, -2 }, { 501, 10, -2 }, { 154, 10, -2 }, { 978, 10, -2 }, { 65, 10, -2 }, { -1, 10, -1 }, { 408, 10, -2 }, { -711, 10, -2 }, { -88, 10, -2 }, { 13, 10, -1 }, { 142, 10, -2 }, { 47, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 919651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 200, 67, 225, 46, 123, 12, 161, 100, 20, 18, 29, 122, 230, 214, 4, 187, 185, 143, 41, 220, 128, 102, 171, 22, 201, 101, 152, 178, 153, 80, 190, 182, 124, 96, 116, 155, 168, 10, 129, 81, 85, 151, 6, 53, 50, 108, 57, 36, 216, 19, 165, 45, 3, 204, 68, 210, 150, 164, 106, 114, 93, 48, 136, 195, 160, 30, 84, 24, 72, 16, 141, 215, 39, 193, 156, 137, 219, 139, 37, 174, 14, 88, 163, 25, 134, 26, 130, 175, 76, 77, 146, 226, 7, 44, 52, 17, 213, 209, 186, 184, 223, 54, 125, 73, 166, 167, 197, 113, 176, 38, 90, 51, 23, 107, 92, 82, 189, 21, 228, 169, 70, 133, 40, 121, 118, 231, 159, 157, 127, 13, 232, 71, 224, 234, 162, 149, 61, 233, 199, 196, 142, 208, 8, 2, 147, 206, 202, 205, 222, 173, 55, 115, 63, 135, 66, 140, 144, 117, 103, 191, 9, 180, 119, 95, 203, 198, 35, 64, 110, 105, 109, 126, 212, 98, 49, 154, 89, 42, 177, 83, 221, 170, 79, 131, 158, 47, 91, 112, 87, 207, 120, 69, 211, 99, 188, 179, 86, 97, 218, 227, 59, 15, 138, 27, 181, 11, 229, 28, 74, 75, 145, 132, 104, 33, 194, 78, 217, 56, 65, 172, 58, 31, 148, 94, 5, 60, 183, 34, 32, 43, 62, 111, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "17 -0.29", "18 0.28", "2 -0.68", "20 0.14", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "35 0.15", "38 0.15", "39 0.15", "4 -0.65", "42 0.4", "43 0.4", "44 0.15", "45 0.4", "5 -0.57", "55 0.15", "56 0.15", "59 0.5", "6 0.28", "7 0.28", "8 0.14", "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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 21 23 24 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }