PC-Compounds ::= { { id { id cid 57646372 }, 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 39, rbottom 17, 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, 55, 56, 57, 58, 59 }, conformers { { x { { -50048, 10, -4 }, { -51568, 10, -4 }, { 5116, 10, -4 }, { 47104, 10, -4 }, { 34251, 10, -4 }, { -34785, 10, -4 }, { -30003, 10, -4 }, { -42915, 10, -4 }, { -51185, 10, -4 }, { -2439, 10, -3 }, { -46441, 10, -4 }, { -13012, 10, -4 }, { -19807, 10, -4 }, { -239, 10, -3 }, { -7675, 10, -4 }, { 9222, 10, -4 }, { 2507, 10, -4 }, { 15872, 10, -4 }, { 17341, 10, -4 }, { 26033, 10, -4 }, { 29116, 10, -4 }, { 39093, 10, -4 }, { 49529, 10, -4 }, { 36798, 10, -4 }, { 62236, 10, -4 }, { -39117, 10, -4 }, { -25955, 10, -4 }, { -40968, 10, -4 }, { -48691, 10, -4 }, { -61936, 10, -4 }, { -20437, 10, -4 }, { -29186, 10, -4 }, { -17053, 10, -4 }, { -8383, 10, -4 }, { -22513, 10, -4 }, { 1604, 10, -4 }, { -7042, 10, -4 }, { -58251, 10, -4 }, { -4877, 10, -4 }, { 5299, 10, -4 }, { 15983, 10, -4 }, { -132, 10, -3 }, { 14062, 10, -4 }, { 20303, 10, -4 }, { 21048, 10, -4 }, { 10842, 10, -4 }, { 21564, 10, -4 }, { 28336, 10, -4 }, { 43319, 10, -4 }, { 36857, 10, -4 }, { 3601, 10, -3 }, { 25449, 10, -4 }, { -3245, 10, -4 }, { 51968, 10, -4 }, { 45425, 10, -4 }, { 66743, 10, -4 }, { 60167, 10, -4 }, { 69569, 10, -4 }, { 5212, 10, -3 } }, y { { 958, 10, -4 }, { 775, 10, -4 }, { -30944, 10, -4 }, { 34776, 10, -4 }, { 16101, 10, -4 }, { 7203, 10, -4 }, { -1464, 10, -4 }, { -8046, 10, -4 }, { -11288, 10, -4 }, { 10439, 10, -4 }, { -899, 10, -4 }, { 18932, 10, -4 }, { -11912, 10, -4 }, { 21835, 10, -4 }, { -12662, 10, -4 }, { 30387, 10, -4 }, { -23154, 10, -4 }, { -17198, 10, -4 }, { 24358, 10, -4 }, { -27807, 10, -4 }, { 33073, 10, -4 }, { -21868, 10, -4 }, { -32424, 10, -4 }, { 26848, 10, -4 }, { -26018, 10, -4 }, { 16509, 10, -4 }, { 5218, 10, -4 }, { -17066, 10, -4 }, { -21165, 10, -4 }, { -10279, 10, -4 }, { 1293, 10, -4 }, { 15976, 10, -4 }, { 28399, 10, -4 }, { 13839, 10, -4 }, { -19237, 10, -4 }, { 12371, 10, -4 }, { 27004, 10, -4 }, { -3491, 10, -4 }, { -5425, 10, -4 }, { 40139, 10, -4 }, { 32357, 10, -4 }, { -29944, 10, -4 }, { -10364, 10, -4 }, { -11273, 10, -4 }, { 14485, 10, -4 }, { 22718, 10, -4 }, { -34156, 10, -4 }, { -34338, 10, -4 }, { -15119, 10, -4 }, { -15732, 10, -4 }, { 34454, 10, -4 }, { 42863, 10, -4 }, { -3513, 10, -3 }, { -3846, 10, -3 }, { -39218, 10, -4 }, { -19387, 10, -4 }, { -20161, 10, -4 }, { -33727, 10, -4 }, { 30811, 10, -4 } }, z { { -21394, 10, -4 }, { 20395, 10, -4 }, { -18221, 10, -4 }, { -16833, 10, -4 }, { -18139, 10, -4 }, { 4059, 10, -4 }, { -7805, 10, -4 }, { -12942, 10, -4 }, { -489, 10, -4 }, { 14647, 10, -4 }, { 9397, 10, -4 }, { 8947, 10, -4 }, { -435, 10, -3 }, { 1957, 10, -3 }, { -10014, 10, -4 }, { 14406, 10, -4 }, { -6531, 10, -4 }, { -1895, 10, -4 }, { 2908, 10, -4 }, { 244, 10, -3 }, { -1448, 10, -4 }, { 7817, 10, -4 }, { 11493, 10, -4 }, { -12885, 10, -4 }, { 16869, 10, -4 }, { 144, 10, -4 }, { -15525, 10, -4 }, { -18854, 10, -4 }, { 3494, 10, -4 }, { -2146, 10, -4 }, { 19232, 10, -4 }, { 22827, 10, -4 }, { 5159, 10, -4 }, { 474, 10, -4 }, { 3222, 10, -4 }, { 2342, 10, -3 }, { 28051, 10, -4 }, { -24127, 10, -4 }, { -17634, 10, -4 }, { 11256, 10, -4 }, { 22822, 10, -4 }, { 118, 10, -3 }, { 6497, 10, -4 }, { -10007, 10, -4 }, { 5931, 10, -4 }, { -5764, 10, -4 }, { 10189, 10, -4 }, { -6065, 10, -4 }, { 268, 10, -4 }, { 16633, 10, -4 }, { 6951, 10, -4 }, { -472, 10, -3 }, { -209, 10, -2 }, { 2675, 10, -4 }, { 19052, 10, -4 }, { 9416, 10, -4 }, { 25883, 10, -4 }, { 19436, 10, -4 }, { -24273, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036F9D2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 214367, 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 { 66031, 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 { "10190108 129 17615699865761768131", "10670039 82 18057046809911121502", "11595378 159 17978771430041320754", "12166972 35 18336251354416769558", "12202916 173 15106866260982900632", "13941206 138 17975421527332813740", "14931854 50 18057902400891216284", "18336668 15 18339632344419505552", "20642791 178 18342461387774651585", "20771845 171 18041836350318772197", "21360443 120 18190185775138282140", "469060 322 18046905983855102098", "474144 1 18411705391781386716", "5282940 2 18411709806949887616" } }, { 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 }, { 1226, 10, -2 }, { 499, 10, -2 }, { 201, 10, -2 }, { 138, 10, -2 }, { 22, 10, -1 }, { -11, 10, -2 }, { -578, 10, -2 }, { 168, 10, -2 }, { 969, 10, -2 }, { -3, 10, -1 }, { 3, 10, -2 }, { 6, 10, -1 }, { -428, 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 { 944725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 147, 39, 144, 199, 11, 160, 95, 123, 64, 152, 49, 54, 46, 166, 192, 120, 7, 180, 47, 87, 19, 122, 61, 34, 3, 116, 185, 163, 109, 170, 205, 139, 71, 40, 66, 133, 74, 167, 132, 94, 103, 137, 107, 168, 92, 106, 188, 186, 77, 63, 82, 204, 45, 38, 85, 150, 124, 72, 52, 131, 173, 161, 149, 202, 51, 90, 93, 125, 208, 140, 73, 128, 126, 189, 65, 183, 117, 86, 14, 59, 96, 127, 20, 119, 113, 200, 207, 55, 12, 33, 142, 108, 43, 172, 25, 196, 50, 28, 67, 114, 89, 13, 177, 154, 164, 81, 158, 121, 68, 84, 76, 143, 75, 69, 159, 8, 16, 191, 156, 80, 115, 197, 36, 112, 148, 99, 53, 26, 175, 146, 57, 171, 104, 179, 211, 23, 100, 41, 62, 105, 151, 110, 24, 130, 48, 169, 15, 22, 182, 91, 190, 193, 174, 102, 145, 27, 198, 60, 21, 88, 42, 58, 138, 70, 135, 157, 129, 209, 118, 153, 194, 98, 162, 97, 134, 29, 44, 111, 56, 184, 178, 165, 181, 141, 101, 18, 35, 17, 10, 30, 31, 176, 4, 79, 201, 32, 206, 2, 195, 83, 5, 203, 155, 37, 210, 9, 136, 6, 187, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }