PC-Compounds ::= { { id { id cid 9797605 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24 }, aid2 { 7, 50, 23, 4, 7, 8, 14, 5, 9, 25, 6, 13, 26, 10, 11, 27, 12, 17, 11, 28, 29, 12, 30, 31, 15, 18, 19, 32, 33, 34, 35, 16, 36, 37, 38, 39, 40, 16, 21, 41, 42, 22, 43, 44, 20, 45, 46, 47, 48, 49, 23, 51, 52, 23, 53, 24, 54, 55, 56, 57, 58 }, order { 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, 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 } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 12, bottom 3, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 18, bottom 15, below 19, 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 }, conformers { { x { { -44729, 10, -4 }, { 60357, 10, -4 }, { -20654, 10, -4 }, { -13282, 10, -4 }, { 1496, 10, -4 }, { 8704, 10, -4 }, { -35223, 10, -4 }, { -13842, 10, -4 }, { -22347, 10, -4 }, { 24113, 10, -4 }, { 1208, 10, -4 }, { -36616, 10, -4 }, { 8379, 10, -4 }, { -20356, 10, -4 }, { 30411, 10, -4 }, { 23109, 10, -4 }, { -38283, 10, -4 }, { 30725, 10, -4 }, { 26697, 10, -4 }, { 45889, 10, -4 }, { 41935, 10, -4 }, { -52329, 10, -4 }, { 50087, 10, -4 }, { -55449, 10, -4 }, { -1339, 10, -3 }, { 2194, 10, -4 }, { 7951, 10, -4 }, { -1484, 10, -3 }, { -18644, 10, -4 }, { -21087, 10, -4 }, { -20259, 10, -4 }, { 2544, 10, -4 }, { 5492, 10, -4 }, { -42054, 10, -4 }, { -41856, 10, -4 }, { 3513, 10, -4 }, { 741, 10, -3 }, { -25532, 10, -4 }, { -25254, 10, -4 }, { -10225, 10, -4 }, { 24027, 10, -4 }, { 2766, 10, -3 }, { -3765, 10, -3 }, { -31076, 10, -4 }, { 26874, 10, -4 }, { 28034, 10, -4 }, { 21142, 10, -4 }, { 23853, 10, -4 }, { 37303, 10, -4 }, { -43155, 10, -4 }, { 49671, 10, -4 }, { 50495, 10, -4 }, { 46016, 10, -4 }, { -53829, 10, -4 }, { -59787, 10, -4 }, { -48512, 10, -4 }, { -54756, 10, -4 }, { -65608, 10, -4 } }, y { { 1002, 10, -4 }, { 9591, 10, -4 }, { -515, 10, -4 }, { -7817, 10, -4 }, { -10512, 10, -4 }, { 3078, 10, -4 }, { -401, 10, -4 }, { 13126, 10, -4 }, { -19692, 10, -4 }, { 1375, 10, -4 }, { 11654, 10, -4 }, { -14416, 10, -4 }, { -17956, 10, -4 }, { -826, 10, -3 }, { -7572, 10, -4 }, { -20376, 10, -4 }, { 10655, 10, -4 }, { 15465, 10, -4 }, { -5111, 10, -4 }, { 1507, 10, -3 }, { -4759, 10, -4 }, { 9122, 10, -4 }, { 7031, 10, -4 }, { 20222, 10, -4 }, { -1448, 10, -4 }, { -16864, 10, -4 }, { 8734, 10, -4 }, { 19314, 10, -4 }, { 18676, 10, -4 }, { -23191, 10, -4 }, { -28163, 10, -4 }, { 7436, 10, -4 }, { 21733, 10, -4 }, { -21314, 10, -4 }, { -14601, 10, -4 }, { -27632, 10, -4 }, { -12235, 10, -4 }, { -17888, 10, -4 }, { -2437, 10, -4 }, { -10365, 10, -4 }, { -27276, 10, -4 }, { -25458, 10, -4 }, { 20465, 10, -4 }, { 10632, 10, -4 }, { 21152, 10, -4 }, { 2118, 10, -3 }, { -1445, 10, -3 }, { 1568, 10, -4 }, { -7516, 10, -4 }, { 9582, 10, -4 }, { 25287, 10, -4 }, { 10726, 10, -4 }, { -11275, 10, -4 }, { -279, 10, -4 }, { 9483, 10, -4 }, { 2, 10, 0 }, { 30057, 10, -4 }, { 19076, 10, -4 } }, z { { -13619, 10, -4 }, { 13677, 10, -4 }, { -866, 10, -3 }, { 277, 10, -3 }, { -36, 10, -3 }, { -2998, 10, -4 }, { -3082, 10, -4 }, { -1065, 10, -3 }, { 5843, 10, -4 }, { -5923, 10, -4 }, { -13555, 10, -4 }, { 3448, 10, -4 }, { 11156, 10, -4 }, { -22165, 10, -4 }, { 4832, 10, -4 }, { 813, 10, -3 }, { 7103, 10, -4 }, { -5663, 10, -4 }, { -19711, 10, -4 }, { -4591, 10, -4 }, { 1114, 10, -3 }, { 12771, 10, -4 }, { 7426, 10, -4 }, { 2268, 10, -3 }, { 11743, 10, -4 }, { -9256, 10, -4 }, { 6435, 10, -4 }, { -1655, 10, -4 }, { -18796, 10, -4 }, { 16143, 10, -4 }, { -788, 10, -4 }, { -23562, 10, -4 }, { -13896, 10, -4 }, { -3121, 10, -4 }, { 13002, 10, -4 }, { 12852, 10, -4 }, { 20475, 10, -4 }, { -21579, 10, -4 }, { -30057, 10, -4 }, { -25677, 10, -4 }, { -348, 10, -4 }, { 16721, 10, -4 }, { 2227, 10, -4 }, { 15348, 10, -4 }, { 2919, 10, -4 }, { -14626, 10, -4 }, { -21013, 10, -4 }, { -27909, 10, -4 }, { -21102, 10, -4 }, { -17918, 10, -4 }, { -3433, 10, -4 }, { -13518, 10, -4 }, { 18794, 10, -4 }, { 18102, 10, -4 }, { 4747, 10, -4 }, { 31148, 10, -4 }, { 17921, 10, -4 }, { 26593, 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 "00957FE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799071, 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 { 40689, 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 { "10 15 17313100869551404768", "105312 117 16415479333595455477", "10906281 52 18337966691978677308", "11132069 177 17821726143529440111", "11796584 16 13335005084786548488", "12236239 1 18271798013219780239", "12403814 3 16588019130579437703", "12422481 6 17968089764169681592", "12553582 1 17967543354188039093", "12596602 18 18342183245876945539", "12633257 1 18040719198669467313", "12788726 201 17560247903283876553", "12892183 10 17968955076253904241", "12916754 54 12396303668429174807", "12969540 114 14189571906194866985", "13140716 1 17969231211937425773", "13224815 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10, -2 }, { 18, 10, -1 }, { 5, 10, -2 }, { 36, 10, -2 }, { 19, 10, -2 }, { -522, 10, -2 }, { -635, 10, -2 }, { -18, 10, -2 }, { -52, 10, -2 }, { -117, 10, -2 }, { -39, 10, -2 }, { -132, 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 { 1023978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "10 0.14", "15 -0.28", "16 0.14", "2 -0.57", "20 0.06", "21 -0.14", "23 0.49", "50 0.4", "53 0.15", "7 0.28" } }, { 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 { 38, 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 1 donor", "1 2 acceptor", "1 24 hydrophobe", "5 3 4 7 9 12 rings", "6 10 15 18 20 21 23 rings", "6 3 4 5 6 8 11 rings", "6 5 6 10 13 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }