PC-Compounds ::= { { id { id cid 11067683 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 10, 27, 9, 28, 29, 11, 30, 12, 31, 13, 33, 15, 34, 14, 35, 36, 16, 37, 38, 18, 39, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 21, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 27, parity clockwise, type tetrahedral }, planar { left 9, ltop 8, lbottom 30, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 10, ltop 7, lbottom 31, right 12, rtop 15, rbottom 34, parity same, type planar }, planar { left 18, ltop 15, lbottom 45, right 20, rtop 21, rbottom 49, 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 }, conformers { { x { { -5897, 10, -4 }, { -3665, 10, -3 }, { -10349, 10, -4 }, { 6309, 10, -4 }, { -15249, 10, -4 }, { -2141, 10, -4 }, { -28014, 10, -4 }, { 928, 10, -3 }, { 10421, 10, -4 }, { -35535, 10, -4 }, { 17925, 10, -4 }, { -38864, 10, -4 }, { 2618, 10, -3 }, { 40674, 10, -4 }, { -35466, 10, -4 }, { 49063, 10, -4 }, { 635, 10, -2 }, { -34844, 10, -4 }, { 71982, 10, -4 }, { -23981, 10, -4 }, { -9803, 10, -4 }, { -3691, 10, -4 }, { -10866, 10, -4 }, { -3984, 10, -4 }, { -16626, 10, -4 }, { -1912, 10, -4 }, { -25819, 10, -4 }, { 18515, 10, -4 }, { 8624, 10, -4 }, { 4752, 10, -4 }, { -38599, 10, -4 }, { -31935, 10, -4 }, { 18262, 10, -4 }, { -44696, 10, -4 }, { 21637, 10, -4 }, { 26174, 10, -4 }, { 45322, 10, -4 }, { 40826, 10, -4 }, { -43252, 10, -4 }, { -26001, 10, -4 }, { 44603, 10, -4 }, { 48916, 10, -4 }, { 67909, 10, -4 }, { 63703, 10, -4 }, { -4438, 10, -3 }, { 72258, 10, -4 }, { 68021, 10, -4 }, { 82258, 10, -4 }, { -25496, 10, -4 }, { -8961, 10, -4 }, { -3835, 10, -4 }, { 6869, 10, -4 }, { -3832, 10, -4 }, { -21188, 10, -4 }, { -10933, 10, -4 }, { -5738, 10, -4 } }, y { { -3614, 10, -3 }, { -36417, 10, -4 }, { 36348, 10, -4 }, { 41622, 10, -4 }, { -2758, 10, -3 }, { -22391, 10, -4 }, { -25184, 10, -4 }, { -20112, 10, -4 }, { -605, 10, -3 }, { -12968, 10, -4 }, { 3549, 10, -4 }, { -2848, 10, -4 }, { 1531, 10, -4 }, { -2368, 10, -4 }, { -2508, 10, -4 }, { -4661, 10, -4 }, { -8245, 10, -4 }, { 11568, 10, -4 }, { -10124, 10, -4 }, { 19353, 10, -4 }, { 15974, 10, -4 }, { 25962, 10, -4 }, { 26162, 10, -4 }, { 35527, 10, -4 }, { -28963, 10, -4 }, { -16285, 10, -4 }, { -25029, 10, -4 }, { -23126, 10, -4 }, { -26817, 10, -4 }, { -3693, 10, -4 }, { -12471, 10, -4 }, { -44288, 10, -4 }, { 13347, 10, -4 }, { 5339, 10, -4 }, { -5853, 10, -4 }, { 10929, 10, -4 }, { 5521, 10, -4 }, { -11493, 10, -4 }, { -7813, 10, -4 }, { -7473, 10, -4 }, { -12711, 10, -4 }, { 4406, 10, -4 }, { -322, 10, -4 }, { -17462, 10, -4 }, { 15854, 10, -4 }, { -956, 10, -4 }, { -18188, 10, -4 }, { -12695, 10, -4 }, { 29324, 10, -4 }, { 5897, 10, -4 }, { 16045, 10, -4 }, { 23439, 10, -4 }, { 36026, 10, -4 }, { 29614, 10, -4 }, { 16143, 10, -4 }, { 42398, 10, -4 } }, z { { -2313, 10, -4 }, { -3248, 10, -4 }, { -25258, 10, -4 }, { -10716, 10, -4 }, { -8999, 10, -4 }, { -3843, 10, -4 }, { -1452, 10, -4 }, { -12991, 10, -4 }, { -18355, 10, -4 }, { -5912, 10, -4 }, { -12749, 10, -4 }, { 2241, 10, -4 }, { -373, 10, -4 }, { -3439, 10, -4 }, { 16853, 10, -4 }, { 9171, 10, -4 }, { 5638, 10, -4 }, { 22018, 10, -4 }, { 18117, 10, -4 }, { 23256, 10, -4 }, { 19629, 10, -4 }, { 975, 10, -3 }, { -3717, 10, -4 }, { -13309, 10, -4 }, { -19644, 10, -4 }, { 5079, 10, -4 }, { 9244, 10, -4 }, { -7917, 10, -4 }, { -21668, 10, -4 }, { -27323, 10, -4 }, { -16334, 10, -4 }, { -17, 10, -4 }, { -17431, 10, -4 }, { -1913, 10, -4 }, { 6326, 10, -4 }, { 5278, 10, -4 }, { -9494, 10, -4 }, { -9533, 10, -4 }, { 22467, 10, -4 }, { 19118, 10, -4 }, { 15135, 10, -4 }, { 15339, 10, -4 }, { -524, 10, -4 }, { -291, 10, -4 }, { 25074, 10, -4 }, { 24091, 10, -4 }, { 24372, 10, -4 }, { 15363, 10, -4 }, { 27365, 10, -4 }, { 15446, 10, -4 }, { 28828, 10, -4 }, { 8337, 10, -4 }, { 1414, 10, -3 }, { -2513, 10, -4 }, { -8129, 10, -4 }, { -31453, 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 "00A8E12300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 143717, 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 { 4573, 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 { "12104220 1 17894633656725867338", "12156800 1 17688820429586293233", "12166972 35 18193829564872432511", "13773456 30 17687457971239223612", "13941206 138 16965211262943800692", "14117953 113 18338807693324054549", "15003188 8 18194696882014954169", "20600515 1 18271818933557313613", "238 59 16821371464260884933", "4409770 3 18189034431064190501", "445580 44 18334296440048884504", "469060 322 18409733932535196724", "56638632 33 18269551813627224760", "9981440 41 17759226407020731644" } }, { 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 }, { 1051, 10, -2 }, { 506, 10, -2 }, { 225, 10, -2 }, { 2382, 10, -2 }, { 144, 10, -2 }, { 26, 10, -2 }, { -51, 10, -1 }, { 771, 10, -2 }, { -49, 10, -1 }, { -255, 10, -2 }, { -51, 10, -2 }, { 192, 10, -2 }, { -127, 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 { 903169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, 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 { 1, 197, 73, 104, 114, 54, 7, 192, 35, 178, 210, 86, 216, 227, 181, 91, 115, 26, 116, 94, 222, 174, 209, 123, 42, 25, 163, 228, 126, 196, 93, 119, 224, 208, 82, 117, 88, 155, 6, 143, 65, 146, 142, 96, 22, 202, 3, 100, 161, 221, 62, 148, 121, 153, 8, 239, 31, 215, 59, 170, 236, 120, 118, 122, 83, 205, 102, 187, 214, 203, 138, 36, 110, 232, 204, 40, 248, 45, 92, 34, 162, 167, 177, 247, 98, 127, 81, 32, 17, 237, 160, 141, 243, 229, 12, 130, 185, 80, 50, 21, 195, 235, 108, 189, 112, 4, 201, 164, 186, 190, 244, 75, 223, 147, 198, 245, 183, 180, 58, 49, 211, 10, 166, 134, 225, 135, 70, 188, 150, 169, 133, 128, 103, 64, 18, 52, 151, 97, 156, 107, 89, 217, 19, 136, 220, 176, 44, 206, 137, 15, 154, 90, 145, 171, 149, 199, 233, 66, 213, 246, 129, 69, 85, 230, 14, 72, 105, 46, 5, 200, 144, 76, 13, 165, 16, 175, 23, 159, 238, 71, 51, 20, 234, 179, 37, 173, 2, 231, 84, 63, 43, 194, 30, 139, 74, 140, 193, 172, 111, 106, 218, 47, 60, 101, 184, 87, 240, 226, 24, 131, 57, 77, 219, 9, 132, 53, 157, 109, 39, 78, 207, 28, 29, 152, 38, 95, 33, 242, 67, 168, 41, 11, 158, 48, 241, 27, 212, 191, 56, 99, 79, 55, 182, 113, 124, 61, 68, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "45 0.15", "49 0.15", "5 -0.05", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }