PC-Compounds ::= { { id { id cid 54646726 }, 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 }, element { cl, s, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 39, 39, 39 }, aid2 { 38, 7, 8, 10, 27, 15, 16, 13, 18, 20, 53, 24, 33, 39, 23, 54, 24, 26, 55, 13, 14, 17, 40, 15, 41, 16, 42, 43, 20, 44, 19, 45, 18, 21, 22, 24, 46, 47, 48, 49, 23, 50, 25, 51, 25, 52, 28, 56, 57, 29, 30, 31, 32, 33, 58, 34, 59, 36, 60, 37, 61, 35, 35, 62, 63, 38, 64, 38, 65, 66, 67, 68 }, order { single, double, double, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 20, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 19, bottom 14, below 45, parity counterclockwise, 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 }, conformers { { x { { 56954, 10, -4 }, { 12738, 10, -4 }, { -27966, 10, -4 }, { -44795, 10, -4 }, { -46414, 10, -4 }, { 1093, 10, -4 }, { 22776, 10, -4 }, { 11859, 10, -4 }, { 8931, 10, -4 }, { -2681, 10, -4 }, { 8923, 10, -4 }, { -34739, 10, -4 }, { -44862, 10, -4 }, { -25337, 10, -4 }, { -4185, 10, -3 }, { -19176, 10, -4 }, { -28242, 10, -4 }, { -34557, 10, -4 }, { -14162, 10, -4 }, { -49759, 10, -4 }, { -17697, 10, -4 }, { -30656, 10, -4 }, { -13549, 10, -4 }, { -751, 10, -4 }, { -19997, 10, -4 }, { 22628, 10, -4 }, { 15385, 10, -4 }, { 31208, 10, -4 }, { 11061, 10, -4 }, { 21797, 10, -4 }, { 37782, 10, -4 }, { 32604, 10, -4 }, { 13147, 10, -4 }, { 23881, 10, -4 }, { 19558, 10, -4 }, { 45753, 10, -4 }, { 40573, 10, -4 }, { 47148, 10, -4 }, { 11394, 10, -4 }, { -40094, 10, -4 }, { -55022, 10, -4 }, { -31166, 10, -4 }, { -17407, 10, -4 }, { -44113, 10, -4 }, { -10695, 10, -4 }, { -21265, 10, -4 }, { -13547, 10, -4 }, { -4716, 10, -3 }, { -6053, 10, -3 }, { -131, 10, -2 }, { -35666, 10, -4 }, { -16736, 10, -4 }, { -51592, 10, -4 }, { -2582, 10, -4 }, { 6537, 10, -4 }, { 22918, 10, -4 }, { 2638, 10, -3 }, { 6185, 10, -4 }, { 25184, 10, -4 }, { 36744, 10, -4 }, { 27552, 10, -4 }, { 28864, 10, -4 }, { 21502, 10, -4 }, { 50793, 10, -4 }, { 41548, 10, -4 }, { 7412, 10, -4 }, { 6033, 10, -4 }, { 22121, 10, -4 } }, y { { -7464, 10, -4 }, { -31262, 10, -4 }, { 16943, 10, -4 }, { -7924, 10, -4 }, { 30493, 10, -4 }, { 2787, 10, -3 }, { -41559, 10, -4 }, { -20209, 10, -4 }, { 6406, 10, -4 }, { -38735, 10, -4 }, { 3797, 10, -3 }, { 5, 10, -3 }, { 3048, 10, -4 }, { 118, 10, -2 }, { 16337, 10, -4 }, { 17297, 10, -4 }, { -12185, 10, -4 }, { -1613, 10, -3 }, { 31573, 10, -4 }, { 18001, 10, -4 }, { -19544, 10, -4 }, { -27404, 10, -4 }, { -30956, 10, -4 }, { 32116, 10, -4 }, { -34865, 10, -4 }, { 39789, 10, -4 }, { -24489, 10, -4 }, { 27996, 10, -4 }, { -11555, 10, -4 }, { -32083, 10, -4 }, { 27606, 10, -4 }, { 17422, 10, -4 }, { -6216, 10, -4 }, { -26743, 10, -4 }, { -1381, 10, -3 }, { 16647, 10, -4 }, { 6463, 10, -4 }, { 6076, 10, -4 }, { 11231, 10, -4 }, { -2511, 10, -4 }, { 3521, 10, -4 }, { 19678, 10, -4 }, { 9013, 10, -4 }, { 24848, 10, -4 }, { 10953, 10, -4 }, { 37609, 10, -4 }, { 36482, 10, -4 }, { 10271, 10, -4 }, { 17726, 10, -4 }, { -16524, 10, -4 }, { -30392, 10, -4 }, { -43749, 10, -4 }, { 31351, 10, -4 }, { -48542, 10, -4 }, { 40982, 10, -4 }, { 4159, 10, -3 }, { 48878, 10, -4 }, { -5468, 10, -4 }, { -422, 10, -2 }, { 35763, 10, -4 }, { 1759, 10, -3 }, { -32668, 10, -4 }, { -10286, 10, -4 }, { 16466, 10, -4 }, { -1716, 10, -4 }, { 21419, 10, -4 }, { 5327, 10, -4 }, { 1189, 10, -3 } }, z { { -4812, 10, -4 }, { 14581, 10, -4 }, { -689, 10, -3 }, { -5964, 10, -4 }, { -22285, 10, -4 }, { 24651, 10, -4 }, { 16523, 10, -4 }, { 23929, 10, -4 }, { -20064, 10, -4 }, { 12802, 10, -4 }, { 524, 10, -3 }, { 14867, 10, -4 }, { 3576, 10, -4 }, { 17378, 10, -4 }, { -359, 10, -3 }, { 4406, 10, -4 }, { 9525, 10, -4 }, { -2132, 10, -4 }, { 6246, 10, -4 }, { -1651, 10, -3 }, { 14675, 10, -4 }, { -9118, 10, -4 }, { 7765, 10, -4 }, { 13276, 10, -4 }, { -4072, 10, -4 }, { 944, 10, -3 }, { -1556, 10, -4 }, { 588, 10, -3 }, { -4484, 10, -4 }, { -11343, 10, -4 }, { -6416, 10, -4 }, { 14871, 10, -4 }, { -172, 10, -2 }, { -2406, 10, -3 }, { -26988, 10, -4 }, { -9721, 10, -4 }, { 11568, 10, -4 }, { -728, 10, -4 }, { -33264, 10, -4 }, { 24091, 10, -4 }, { 7699, 10, -4 }, { 22333, 10, -4 }, { 24414, 10, -4 }, { 2966, 10, -4 }, { 1631, 10, -4 }, { 12023, 10, -4 }, { -3548, 10, -4 }, { -23813, 10, -4 }, { -14596, 10, -4 }, { 24018, 10, -4 }, { -18259, 10, -4 }, { -9426, 10, -4 }, { -30471, 10, -4 }, { 9707, 10, -4 }, { -416, 10, -3 }, { 20252, 10, -4 }, { 4601, 10, -4 }, { 3067, 10, -4 }, { -9304, 10, -4 }, { -13522, 10, -4 }, { 24489, 10, -4 }, { -31678, 10, -4 }, { -37059, 10, -4 }, { -19349, 10, -4 }, { 18661, 10, -4 }, { -33763, 10, -4 }, { -40771, 10, -4 }, { -35375, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341D7C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056335, 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 { 76607, 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 { "11578080 2 17823973425027110996", "12156800 1 15219456762204087336", "12422481 6 17837231620277682139", "12539773 59 13303252761251100970", "13122387 1 17474961921785426696", "14068700 675 17691665815133472147", "14725015 67 17835506494717388971", "15975801 100 17749676182391917092", "16112460 7 17556315977105723913", "17627616 140 18334851714969737842", "17921350 177 17265838564390491124", "17974551 9 17830172764280246834", "20764821 26 18054821552398791112", "21133410 90 17470414384542885197", "3298306 158 18338504309766574369", "3493558 16 18270971137758420474", "35225 105 17835504291462215708", "463206 1 18342747307852967008", "469060 322 17681865082522953603", "508706 21 18193836170056827441", "5265222 85 18117284867812839253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75727, 10, -2 }, { 94, 10, -1 }, { 6, 10, 0 }, { 254, 10, -2 }, { 2, 10, -1 }, { 55, 10, -2 }, { -116, 10, -2 }, { -395, 10, -2 }, { -217, 10, -2 }, { -9, 10, -1 }, { 152, 10, -2 }, { -42, 10, -2 }, { 18, 10, -2 }, { 164, 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 { 1619582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 205, 130, 40, 33, 177, 64, 171, 122, 80, 126, 183, 95, 114, 201, 50, 90, 85, 60, 2, 158, 98, 43, 128, 78, 192, 173, 141, 16, 190, 49, 53, 150, 20, 26, 77, 120, 159, 140, 25, 52, 109, 121, 210, 164, 110, 68, 67, 46, 82, 104, 191, 117, 189, 36, 194, 70, 11, 193, 86, 88, 209, 38, 99, 154, 184, 185, 113, 58, 119, 34, 9, 178, 195, 144, 145, 24, 147, 47, 157, 27, 73, 197, 124, 4, 127, 207, 44, 139, 112, 69, 118, 167, 211, 93, 136, 56, 79, 21, 172, 206, 23, 125, 13, 32, 102, 57, 203, 168, 176, 55, 175, 182, 19, 74, 92, 155, 188, 101, 62, 3, 111, 162, 41, 131, 81, 12, 198, 106, 91, 163, 170, 137, 61, 105, 166, 208, 180, 7, 116, 123, 204, 18, 76, 83, 138, 100, 10, 202, 108, 135, 84, 186, 22, 161, 134, 29, 65, 153, 72, 174, 181, 63, 187, 156, 45, 149, 8, 196, 129, 17, 15, 51, 87, 30, 165, 148, 160, 152, 103, 71, 54, 132, 75, 96, 169, 133, 151, 89, 179, 94, 143, 37, 200, 5, 42, 31, 97, 142, 39, 199, 6, 48, 115, 146, 59, 66, 35, 14, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 -0.76", "11 -0.73", "12 0.14", "13 0.28", "15 0.28", "16 0.28", "17 -0.14", "18 0.08", "19 0.06", "2 1.45", "20 0.28", "21 -0.15", "22 -0.15", "23 0.2", "24 0.57", "25 -0.15", "26 0.44", "27 -0.01", "28 -0.14", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.18", "39 0.28", "4 -0.36", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.42", "55 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.65", "8 -0.65", "9 -0.36" } }, { 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 { 11, 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 { "15", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 4 12 13 17 18 rings", "6 17 18 21 22 23 25 rings", "6 27 29 30 33 34 35 rings", "6 28 31 32 36 37 38 rings", "6 3 12 13 14 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }