PC-Compounds ::= { { id { id cid 888706 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 10, 18, 31, 18, 10, 17, 6, 7, 19, 20, 8, 9, 21, 22, 12, 23, 13, 24, 11, 15, 18, 14, 25, 14, 26, 27, 16, 28, 17, 29, 30 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -8502, 10, -4 }, { -4631, 10, -3 }, { -24234, 10, -4 }, { -18594, 10, -4 }, { 19174, 10, -4 }, { 31893, 10, -4 }, { 657, 10, -3 }, { 36304, 10, -4 }, { 39375, 10, -4 }, { -20441, 10, -4 }, { -31109, 10, -4 }, { 48199, 10, -4 }, { 51269, 10, -4 }, { 55681, 10, -4 }, { -40135, 10, -4 }, { -38403, 10, -4 }, { -27571, 10, -4 }, { -33165, 10, -4 }, { 17924, 10, -4 }, { 20152, 10, -4 }, { 7775, 10, -4 }, { 5332, 10, -4 }, { 30555, 10, -4 }, { 36035, 10, -4 }, { 51631, 10, -4 }, { 57092, 10, -4 }, { 6494, 10, -3 }, { -48536, 10, -4 }, { -45294, 10, -4 }, { -25766, 10, -4 }, { -47606, 10, -4 } }, y { { 4861, 10, -4 }, { 19463, 10, -4 }, { 24575, 10, -4 }, { -17946, 10, -4 }, { 6928, 10, -4 }, { 3379, 10, -4 }, { 207, 10, -4 }, { 11011, 10, -4 }, { -7571, 10, -4 }, { -4453, 10, -4 }, { 1677, 10, -4 }, { 7694, 10, -4 }, { -10888, 10, -4 }, { -3256, 10, -4 }, { -6305, 10, -4 }, { -20099, 10, -4 }, { -25379, 10, -4 }, { 16102, 10, -4 }, { 17842, 10, -4 }, { 4423, 10, -4 }, { -10678, 10, -4 }, { 2979, 10, -4 }, { 19554, 10, -4 }, { -13611, 10, -4 }, { 13633, 10, -4 }, { -19418, 10, -4 }, { -584, 10, -3 }, { -2092, 10, -4 }, { -26517, 10, -4 }, { -36077, 10, -4 }, { 29186, 10, -4 } }, z { { -14216, 10, -4 }, { 2391, 10, -4 }, { 624, 10, -4 }, { -5037, 10, -4 }, { -10841, 10, -4 }, { -3904, 10, -4 }, { -5146, 10, -4 }, { 6904, 10, -4 }, { -8225, 10, -4 }, { -5134, 10, -4 }, { 1504, 10, -4 }, { 13393, 10, -4 }, { -1737, 10, -4 }, { 9072, 10, -4 }, { 8445, 10, -4 }, { 8651, 10, -4 }, { 1814, 10, -4 }, { 1443, 10, -4 }, { -10578, 10, -4 }, { -21496, 10, -4 }, { -5557, 10, -4 }, { 5386, 10, -4 }, { 10382, 10, -4 }, { -16619, 10, -4 }, { 21813, 10, -4 }, { -5097, 10, -4 }, { 14127, 10, -4 }, { 13902, 10, -4 }, { 14021, 10, -4 }, { 1676, 10, -4 }, { 2341, 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 "000D8F8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 52468, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "11046707 91 17676485076952792031", "11370993 144 17988933219114110720", "11405975 8 18411417306739348264", "11545043 162 18412826884951648026", "12507560 40 18201720669593107484", "12553582 1 16298103190143518620", "12596602 18 18113614621148308616", "12633257 1 18271261494294794377", "12670546 177 8502657017308883986", "12892183 10 18340764931574584150", "13167823 11 18260267473365414098", "13583140 156 17917987291588026582", "13675066 3 18202284701878313494", "14178342 30 18334298647387794238", "14341114 176 18341898498056351688", "14420673 8 18192154793999607286", "15188451 53 18261102032360327083", "15537594 2 17240763935293625306", "16994733 274 16271368479711216793", "17780758 139 18334849507403773128", "17844677 252 18411706512789274872", "1813 80 16805329881326264886", "200 152 14996279219385479068", "20281475 54 18040718091068922430", "20645477 70 13262674804055836112", "21033648 29 17704059695091085728", "21065198 57 18342174471074181708", "21065199 12 18343300392487528774", "21650355 55 18337676412144780525", "22646028 1 17458059395909333886", "23402539 116 18342735230974025741", "23402655 69 10447940468407840374", "23503953 91 18333169466384562724", "23559900 14 18199209311815180006", "23596394 208 11602815801061716948", "312423 11 17749681795355107308", "351380 180 17917706872825565844", "351380 3 16805323284372334226", "4214541 1 18410857655072838324", "5104073 3 18409721877289887224", "559249 180 17967809423417784203", "573450 72 18259985993608302967", "5924683 9 18130500954871360815", "602551 16 18261110786057297922", "90127 26 17846781806424838036", "9981440 41 18266184938009551571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35756, 10, -2 }, { 1267, 10, -2 }, { 22, 10, -1 }, { 117, 10, -2 }, { 105, 10, -1 }, { 17, 10, -2 }, { 5, 10, -2 }, { 104, 10, -2 }, { -432, 10, -2 }, { -329, 10, -2 }, { -27, 10, -2 }, { 66, 10, -2 }, { -6, 10, -2 }, { 62, 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 { 743827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2038, 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 "2012.02.08" }, value ivec { 1, 121, 43, 93, 54, 130, 128, 4, 79, 42, 125, 55, 51, 5, 119, 91, 71, 126, 16, 110, 2, 19, 22, 35, 114, 36, 6, 131, 99, 17, 100, 108, 65, 80, 112, 113, 106, 98, 3, 89, 68, 102, 34, 41, 46, 63, 8, 47, 38, 39, 127, 74, 37, 109, 88, 129, 15, 81, 103, 45, 61, 29, 115, 33, 72, 30, 120, 90, 86, 70, 59, 118, 10, 77, 111, 96, 83, 116, 66, 73, 44, 82, 94, 124, 76, 75, 123, 14, 104, 56, 62, 32, 7, 48, 50, 49, 84, 57, 107, 24, 18, 23, 101, 12, 11, 58, 69, 78, 28, 122, 20, 67, 40, 26, 92, 60, 27, 31, 85, 52, 64, 105, 9, 53, 87, 13, 97, 25, 21, 117, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.33", "10 0.41", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.63", "2 -0.65", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 -0.62", "5 0.14", "6 -0.14", "7 0.23", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 18 anion", "6 4 10 11 15 16 17 rings", "6 6 8 9 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }