PC-Compounds ::= { { id { id cid 24982111 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 15, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 14, 16, 17, 16, 18, 8, 14, 34, 13, 14, 15, 9, 10, 13, 11, 26, 27, 12, 28, 29, 12, 30, 31, 32, 33, 16, 35, 36, 18, 19, 37, 20, 38, 39, 40, 21, 22, 23, 41, 24, 42, 25, 43, 25, 44, 45 }, order { double, double, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 3, top 18, bottom 19, below 37, parity any, 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 }, conformers { { x { { 12706, 10, -4 }, { 2163, 10, -3 }, { -10193, 10, -4 }, { -16015, 10, -4 }, { -30518, 10, -4 }, { 28161, 10, -4 }, { 14989, 10, -4 }, { 26165, 10, -4 }, { 19456, 10, -4 }, { 39252, 10, -4 }, { 29622, 10, -4 }, { 37446, 10, -4 }, { 1712, 10, -3 }, { 21525, 10, -4 }, { 6846, 10, -4 }, { -7685, 10, -4 }, { -23775, 10, -4 }, { -26532, 10, -4 }, { -25328, 10, -4 }, { -24439, 10, -4 }, { -26164, 10, -4 }, { -20753, 10, -4 }, { -24205, 10, -4 }, { -18793, 10, -4 }, { -20519, 10, -4 }, { 10274, 10, -4 }, { 16805, 10, -4 }, { 47763, 10, -4 }, { 41396, 10, -4 }, { 24833, 10, -4 }, { 36294, 10, -4 }, { 47001, 10, -4 }, { 31607, 10, -4 }, { 33779, 10, -4 }, { 10728, 10, -4 }, { 7355, 10, -4 }, { -30968, 10, -4 }, { -18243, 10, -4 }, { -23254, 10, -4 }, { -3545, 10, -3 }, { -29131, 10, -4 }, { -19302, 10, -4 }, { -25564, 10, -4 }, { -15899, 10, -4 }, { -18988, 10, -4 } }, y { { -5498, 10, -4 }, { 30759, 10, -4 }, { 16042, 10, -4 }, { 30202, 10, -4 }, { 1605, 10, -4 }, { 8411, 10, -4 }, { 14914, 10, -4 }, { -3737, 10, -4 }, { -14829, 10, -4 }, { -9486, 10, -4 }, { -26208, 10, -4 }, { -24569, 10, -4 }, { 1439, 10, -4 }, { 19405, 10, -4 }, { 23197, 10, -4 }, { 23628, 10, -4 }, { 15948, 10, -4 }, { 244, 10, -3 }, { 27351, 10, -4 }, { -10105, 10, -4 }, { -10087, 10, -4 }, { -21855, 10, -4 }, { -21818, 10, -4 }, { -33585, 10, -4 }, { -33566, 10, -4 }, { -18338, 10, -4 }, { -11706, 10, -4 }, { -6406, 10, -4 }, { -6461, 10, -4 }, { -36012, 10, -4 }, { -24996, 10, -4 }, { -29885, 10, -4 }, { -28323, 10, -4 }, { 8956, 10, -4 }, { 33424, 10, -4 }, { 19198, 10, -4 }, { 17301, 10, -4 }, { 26347, 10, -4 }, { 36997, 10, -4 }, { 27679, 10, -4 }, { -1148, 10, -4 }, { -22045, 10, -4 }, { -2181, 10, -3 }, { -42729, 10, -4 }, { -42698, 10, -4 } }, z { { -17423, 10, -4 }, { 9494, 10, -4 }, { 79, 10, -4 }, { -17096, 10, -4 }, { 22731, 10, -4 }, { 10378, 10, -4 }, { -638, 10, -3 }, { 2861, 10, -4 }, { 11042, 10, -4 }, { -2612, 10, -4 }, { 11388, 10, -4 }, { -1533, 10, -4 }, { -8349, 10, -4 }, { 4918, 10, -4 }, { -1505, 10, -3 }, { -10943, 10, -4 }, { 4604, 10, -4 }, { 11122, 10, -4 }, { 14531, 10, -4 }, { 333, 10, -3 }, { -10513, 10, -4 }, { 9882, 10, -4 }, { -17802, 10, -4 }, { 2592, 10, -4 }, { -11249, 10, -4 }, { 6197, 10, -4 }, { 21202, 10, -4 }, { 3593, 10, -4 }, { -12916, 10, -4 }, { 12153, 10, -4 }, { 20006, 10, -4 }, { -1317, 10, -4 }, { -10019, 10, -4 }, { 18818, 10, -4 }, { -14753, 10, -4 }, { -25225, 10, -4 }, { -3557, 10, -4 }, { 22836, 10, -4 }, { 978, 10, -3 }, { 18688, 10, -4 }, { -15909, 10, -4 }, { 20651, 10, -4 }, { -28577, 10, -4 }, { 769, 10, -3 }, { -16925, 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 "017D325F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521295, 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 { 40612, 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 { "107951 10 16520199934596471961", "11014199 57 18265621051137061698", "12156800 1 13316946461004497449", "12403259 327 17632589261631985089", "12422481 6 18194981651685099777", "12553582 1 18333169462142342674", "12633257 1 18059866008277279553", "13122387 1 17761488089084387114", "14081887 123 18199454623135719768", "14178342 30 18050294961684904361", "14223421 5 18340195414421059708", "14251757 17 17682353153773677223", "14251757 5 18122082913745603814", "19026451 147 16261791006782539503", "19777482 4 18268688624253631383", "23728640 28 18342460283926007803", "238 59 17108440815793325909", "2818148 4 17899449568166920234", "3298306 158 17253139835779620181", "35225 105 18129371623095458615", "3797600 57 16197345215573514976", "392239 28 17123384759305108360", "463206 1 17476910732968549071", "5265222 85 17830749659997682006", "5283178 26 17983027660377761550", "57527585 103 17460039706282126202", "6438718 38 18270678654052718334", "7097593 13 18412267229064069322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47518, 10, -2 }, { 617, 10, -2 }, { 459, 10, -2 }, { 176, 10, -2 }, { 327, 10, -2 }, { 22, 10, -2 }, { 9, 10, -2 }, { 257, 10, -2 }, { -138, 10, -2 }, { -141, 10, -2 }, { 5, 10, -1 }, { -101, 10, -2 }, { -25, 10, -2 }, { -91, 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 { 1016953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2649, 10, -1 } } } } }, 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, 3, 45, 47, 39, 10, 21, 75, 43, 27, 16, 49, 80, 79, 18, 69, 30, 7, 19, 78, 29, 23, 65, 62, 33, 4, 53, 60, 67, 17, 9, 15, 28, 61, 59, 42, 72, 6, 54, 35, 46, 5, 73, 12, 56, 25, 14, 74, 50, 77, 70, 57, 41, 55, 82, 34, 48, 81, 24, 32, 2, 11, 37, 13, 52, 31, 22, 51, 8, 40, 36, 66, 20, 71, 44, 38, 68, 76, 64, 58, 63, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "13 0.57", "14 0.69", "15 0.36", "16 0.66", "17 0.34", "18 0.42", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.43", "34 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.73", "7 -0.42", "8 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 { 72, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 6 7 8 13 14 rings", "5 8 9 10 11 12 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }