PC-Compounds ::= { { id { id cid 107817 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 10, 29, 14, 16, 18, 38, 20, 39, 20, 12, 14, 27, 16, 17, 31, 15, 32, 33, 11, 12, 14, 13, 21, 22, 23, 24, 15, 25, 26, 16, 28, 18, 20, 30, 19, 34, 35, 36, 37 }, order { single, single, double, double, 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 } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 13, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 18, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 19, below 34, parity clockwise, 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 }, conformers { { x { { 28172, 10, -4 }, { 53742, 10, -4 }, { -14949, 10, -4 }, { -38275, 10, -4 }, { -41519, 10, -4 }, { -24019, 10, -4 }, { 53924, 10, -4 }, { -20262, 10, -4 }, { 5644, 10, -4 }, { 34571, 10, -4 }, { 25237, 10, -4 }, { 41245, 10, -4 }, { 1156, 10, -3 }, { 48687, 10, -4 }, { 1389, 10, -4 }, { -11977, 10, -4 }, { -33578, 10, -4 }, { -42952, 10, -4 }, { -44449, 10, -4 }, { -32192, 10, -4 }, { 29578, 10, -4 }, { 23951, 10, -4 }, { 40675, 10, -4 }, { 38913, 10, -4 }, { 12751, 10, -4 }, { 734, 10, -3 }, { 63513, 10, -4 }, { 74, 10, -4 }, { 27018, 10, -4 }, { -37584, 10, -4 }, { -16625, 10, -4 }, { 6893, 10, -4 }, { -1585, 10, -4 }, { -5288, 10, -3 }, { -34997, 10, -4 }, { -47973, 10, -4 }, { -51619, 10, -4 }, { -38829, 10, -4 }, { -40744, 10, -4 } }, y { { 17622, 10, -4 }, { 3594, 10, -4 }, { -15786, 10, -4 }, { 11674, 10, -4 }, { 13743, 10, -4 }, { 21428, 10, -4 }, { 3017, 10, -4 }, { -4527, 10, -4 }, { -28319, 10, -4 }, { 5216, 10, -4 }, { -6315, 10, -4 }, { 4104, 10, -4 }, { -4194, 10, -4 }, { 3825, 10, -4 }, { -15174, 10, -4 }, { -11958, 10, -4 }, { -365, 10, -4 }, { 1293, 10, -4 }, { -11517, 10, -4 }, { 12638, 10, -4 }, { -15889, 10, -4 }, { -6829, 10, -4 }, { 13042, 10, -4 }, { -4774, 10, -4 }, { -3479, 10, -4 }, { 5445, 10, -4 }, { 1952, 10, -4 }, { -15738, 10, -4 }, { 17594, 10, -4 }, { -7959, 10, -4 }, { -12, 10, -2 }, { -28142, 10, -4 }, { -35233, 10, -4 }, { 4334, 10, -4 }, { -14399, 10, -4 }, { -19791, 10, -4 }, { -9996, 10, -4 }, { 2007, 10, -3 }, { 22245, 10, -4 } }, z { { 3622, 10, -4 }, { 17234, 10, -4 }, { -17035, 10, -4 }, { 19392, 10, -4 }, { -18736, 10, -4 }, { -6504, 10, -4 }, { -6266, 10, -4 }, { 2561, 10, -4 }, { -3882, 10, -4 }, { 473, 10, -4 }, { 3991, 10, -4 }, { -13292, 10, -4 }, { -254, 10, -3 }, { 6249, 10, -4 }, { 885, 10, -4 }, { -5737, 10, -4 }, { -121, 10, -3 }, { 10793, 10, -4 }, { 18916, 10, -4 }, { -8914, 10, -4 }, { 87, 10, -3 }, { 14878, 10, -4 }, { -19569, 10, -4 }, { -19231, 10, -4 }, { -13437, 10, -4 }, { 581, 10, -4 }, { -9276, 10, -4 }, { 11753, 10, -4 }, { 1328, 10, -3 }, { -8041, 10, -4 }, { 11446, 10, -4 }, { -13995, 10, -4 }, { -1938, 10, -4 }, { 7258, 10, -4 }, { 23637, 10, -4 }, { 12685, 10, -4 }, { 27059, 10, -4 }, { 14527, 10, -4 }, { -23568, 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 "0001A52900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 291226, 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 { 71111, 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 { "11543360 7 14764338366782229954", "11552529 35 16443919404100835762", "12107183 9 16519036707092099352", "12403259 118 17821723940253389524", "12596602 18 16877662387799848448", "12892183 10 17240482511513539626", "13214271 11 17967529065201123231", "13544653 18 12251903698262359366", "13583140 156 17967523567421340561", "13675066 3 18334010588663970954", "14178342 30 16081658764554963691", "14251758 9 18337664214643537698", "14341114 328 17676500440256655105", "15880784 105 14779267527127154360", "18186145 218 18059856181735042786", "18222031 100 11169911702033417826", "193927 3 7925628951259745438", "19784866 240 12829501367654219929", "200 152 9799695887297393258", "20645477 56 18272652389451999766", "20871999 31 13758068602259839733", "21524375 3 18341331170945966150", "21864079 5 18261664974019109148", "23402539 116 16487258759575398464", "23402655 69 14476967778795811706", "23559900 14 17533791398878331343", "2916195 48 17560798861851766906", "4921388 177 14764342760818695245", "5283173 99 12463577240114652858", "633830 44 17489875924990185974", "9981440 41 18042675118877123881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36143, 10, -2 }, { 1207, 10, -2 }, { 193, 10, -2 }, { 162, 10, -2 }, { 775, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -359, 10, -2 }, { -386, 10, -2 }, { -138, 10, -2 }, { 52, 10, -2 }, { -109, 10, -2 }, { -2, 10, -2 }, { 87, 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 { 726007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 144, 17, 247, 65, 171, 103, 4, 131, 153, 258, 239, 115, 22, 174, 226, 264, 151, 44, 143, 156, 167, 260, 52, 225, 59, 105, 29, 178, 26, 173, 236, 69, 168, 113, 221, 68, 244, 157, 120, 181, 102, 123, 25, 16, 42, 266, 40, 190, 188, 109, 273, 14, 166, 107, 87, 230, 81, 231, 187, 272, 23, 57, 233, 75, 179, 263, 201, 191, 252, 47, 267, 205, 15, 86, 58, 28, 72, 138, 246, 93, 155, 195, 55, 274, 194, 196, 237, 80, 79, 184, 269, 183, 45, 114, 56, 95, 7, 133, 139, 99, 154, 85, 66, 39, 130, 212, 100, 159, 34, 169, 33, 94, 163, 10, 124, 198, 215, 20, 214, 224, 97, 74, 67, 268, 118, 91, 117, 241, 222, 136, 19, 207, 249, 185, 180, 228, 229, 78, 165, 8, 227, 92, 119, 206, 197, 142, 90, 175, 238, 111, 104, 51, 84, 49, 50, 43, 219, 132, 89, 134, 6, 106, 275, 270, 203, 182, 13, 121, 108, 160, 125, 30, 70, 41, 122, 265, 209, 36, 257, 251, 199, 60, 177, 200, 5, 12, 234, 148, 248, 31, 245, 211, 126, 242, 145, 101, 255, 193, 140, 149, 141, 88, 146, 35, 38, 63, 71, 9, 21, 83, 112, 11, 204, 46, 137, 253, 150, 2, 261, 37, 250, 147, 64, 82, 110, 53, 3, 162, 98, 186, 76, 172, 161, 24, 27, 232, 129, 116, 61, 48, 240, 216, 32, 254, 256, 18, 164, 189, 62, 54, 127, 217, 202, 170, 158, 213, 73, 176, 208, 220, 77, 192, 271, 96, 243, 135, 262, 152, 223, 210, 218, 128, 259, 235 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.66", "10 0.31", "12 0.22", "14 0.58", "15 0.33", "16 0.57", "17 0.36", "18 0.28", "2 -0.57", "20 0.66", "27 0.37", "29 0.4", "3 -0.57", "31 0.37", "32 0.36", "33 0.36", "38 0.4", "39 0.5", "4 -0.68", "5 -0.65", "6 -0.57", "7 -0.65", "8 -0.73", "9 -0.99" } }, { 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 { 86, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 5 6 20 anion", "4 7 10 12 14 rings" } } }, count { heavy-atom 20, 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 4 } } }