PC-Compounds ::= { { id { id cid 10315050 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 15, 27, 16, 28, 19, 29, 20, 30, 21, 31, 22, 32, 23, 33, 24, 34, 23, 24, 12, 13, 15, 14, 16, 17, 23, 18, 24, 19, 20, 21, 25, 22, 26, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, double } }, 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 }, conformers { { x { { -8687, 10, -4 }, { 8688, 10, -4 }, { -3607, 10, -3 }, { 36071, 10, -4 }, { -48653, 10, -4 }, { 48653, 10, -4 }, { -13186, 10, -4 }, { 13186, 10, -4 }, { 5218, 10, -4 }, { -5218, 10, -4 }, { -7244, 10, -4 }, { 7244, 10, -4 }, { -13627, 10, -4 }, { 13627, 10, -4 }, { -14775, 10, -4 }, { 14774, 10, -4 }, { -27541, 10, -4 }, { 27541, 10, -4 }, { -28688, 10, -4 }, { 28689, 10, -4 }, { -35071, 10, -4 }, { 35071, 10, -4 }, { -6163, 10, -4 }, { 6163, 10, -4 }, { -327, 10, -2 }, { 327, 10, -2 }, { -15556, 10, -4 }, { -957, 10, -4 }, { -45481, 10, -4 }, { 29982, 10, -4 }, { -51299, 10, -4 }, { 51299, 10, -4 }, { -8104, 10, -4 }, { 8105, 10, -4 } }, y { { 19291, 10, -4 }, { 19291, 10, -4 }, { 19305, 10, -4 }, { 19305, 10, -4 }, { 2367, 10, -4 }, { 2367, 10, -4 }, { -26582, 10, -4 }, { -26582, 10, -4 }, { -13316, 10, -4 }, { -13316, 10, -4 }, { 2329, 10, -4 }, { 2328, 10, -4 }, { -6189, 10, -4 }, { -6189, 10, -4 }, { 1089, 10, -3 }, { 1089, 10, -3 }, { -6144, 10, -4 }, { -6144, 10, -4 }, { 10935, 10, -4 }, { 10936, 10, -4 }, { 2419, 10, -4 }, { 2419, 10, -4 }, { -15306, 10, -4 }, { -15306, 10, -4 }, { -12598, 10, -4 }, { -12598, 10, -4 }, { 24399, 10, -4 }, { 18323, 10, -4 }, { 17943, 10, -4 }, { 24433, 10, -4 }, { -4149, 10, -4 }, { -415, 10, -3 }, { -32666, 10, -4 }, { -32667, 10, -4 } }, z { { 16372, 10, -4 }, { -16372, 10, -4 }, { 14352, 10, -4 }, { -14351, 10, -4 }, { -3562, 10, -4 }, { 3561, 10, -4 }, { -2105, 10, -3 }, { 2105, 10, -3 }, { -22457, 10, -4 }, { 22457, 10, -4 }, { -538, 10, -4 }, { 538, 10, -4 }, { -9554, 10, -4 }, { 9553, 10, -4 }, { 7496, 10, -4 }, { -7496, 10, -4 }, { -10536, 10, -4 }, { 10535, 10, -4 }, { 6514, 10, -4 }, { -6514, 10, -4 }, { -2502, 10, -4 }, { 2502, 10, -4 }, { -18153, 10, -4 }, { 18153, 10, -4 }, { -17606, 10, -4 }, { 17606, 10, -4 }, { 20998, 10, -4 }, { -16172, 10, -4 }, { 12289, 10, -4 }, { -19947, 10, -4 }, { -10279, 10, -4 }, { 10279, 10, -4 }, { -26827, 10, -4 }, { 26828, 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 "009D652A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836993, 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 { 71183, 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 { "10863032 1 17968662738571438451", "11370993 70 17632858594788565958", "11578080 2 17618165850624050672", "11640471 11 18410856559640101381", "12236239 1 18410569587110422665", "12592029 89 18201732733819119086", "12716301 132 17202746164278458003", "12788726 201 17980203311459488870", "13140716 1 17487328494631160639", "13538477 17 18270666679841691535", "13583140 156 17967809445261814733", "13965767 371 17909562661502994177", "14817 1 16912798376554609158", "15309172 13 17458064880429603224", "15375462 175 17703781510022465011", "16752209 62 17916566709954305975", "16945 1 18338780278199286660", "1813 80 17903348209304058106", "18219364 16 17095516314380592322", "20600515 1 15039933894047196407", "20691752 17 18194982755016784975", "21330990 113 14456161307730314026", "21756936 100 18117581710699246444", "229495 10 17896576450178714333", "23402539 116 17346870156984523293", "23419403 2 15452259185294042161", "23493267 7 18343589538202178483", "23557571 272 17060336374935783272", "23559900 14 16988853778582662612", "238 59 16591636549314935326", "298252 57 18201726166734683710", "3052486 1 17630583787078072031", "3286 77 16878496834993112922", "350125 39 16982678727617387953", "4340502 62 17894633669251962307", "474 4 18186802491390316920", "633830 44 18261973867771612300", "77492 1 18410567388081866369", "8272917 22 17895752890278885457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43522, 10, -2 }, { 637, 10, -2 }, { 221, 10, -2 }, { 214, 10, -2 }, { 0, 10, 0 }, { 58, 10, -2 }, { 0, 10, 0 }, { -254, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 104, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 972715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2298, 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 { 2, 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 { "32", "1 -0.53", "10 -0.57", "13 0.09", "14 0.09", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.08", "21 0.08", "22 0.08", "23 0.63", "24 0.63", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.5", "34 0.5", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.65", "8 -0.65", "9 -0.57" } }, { 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 { 3, 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 { "14", "1 1 donor", "1 10 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 9 23 anion", "3 8 10 24 anion", "6 11 13 15 17 19 21 rings", "6 12 14 16 18 20 22 rings" } } }, count { heavy-atom 24, 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 621 } } }