PC-Compounds ::= { { id { id cid 73384 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20 }, aid2 { 6, 28, 11, 13, 17, 33, 18, 34, 21, 35, 7, 8, 11, 9, 12, 22, 10, 23, 24, 10, 14, 15, 25, 26, 13, 16, 19, 17, 27, 18, 29, 20, 30, 18, 21, 31, 21, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 22, 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 }, conformers { { x { { 454, 10, -3 }, { -21878, 10, -4 }, { 36641, 10, -4 }, { 47143, 10, -4 }, { -46824, 10, -4 }, { -1021, 10, -4 }, { -1656, 10, -4 }, { 8252, 10, -4 }, { 1141, 10, -3 }, { 16881, 10, -4 }, { -14932, 10, -4 }, { -13894, 10, -4 }, { -23056, 10, -4 }, { 18036, 10, -4 }, { 28782, 10, -4 }, { -16385, 10, -4 }, { 30082, 10, -4 }, { 35401, 10, -4 }, { -33971, 10, -4 }, { -27408, 10, -4 }, { -3614, 10, -3 }, { -1586, 10, -4 }, { 14241, 10, -4 }, { 28, 10, -2 }, { -20979, 10, -4 }, { -14198, 10, -4 }, { 13945, 10, -4 }, { 13405, 10, -4 }, { 32816, 10, -4 }, { -974, 10, -3 }, { -40873, 10, -4 }, { -29028, 10, -4 }, { 31547, 10, -4 }, { 49291, 10, -4 }, { -4678, 10, -3 } }, y { { -29959, 10, -4 }, { -17678, 10, -4 }, { 25148, 10, -4 }, { 9798, 10, -4 }, { 22551, 10, -4 }, { -21041, 10, -4 }, { -6655, 10, -4 }, { -20596, 10, -4 }, { -953, 10, -4 }, { -8773, 10, -4 }, { -26256, 10, -4 }, { 9, 10, -2 }, { -4857, 10, -4 }, { 10404, 10, -4 }, { -5257, 10, -4 }, { 13931, 10, -4 }, { 13985, 10, -4 }, { 6223, 10, -4 }, { 2455, 10, -4 }, { 21166, 10, -4 }, { 15463, 10, -4 }, { -7104, 10, -4 }, { -2971, 10, -3 }, { -18685, 10, -4 }, { -27739, 10, -4 }, { -3614, 10, -3 }, { 16352, 10, -4 }, { -2674, 10, -3 }, { -1138, 10, -3 }, { 18616, 10, -4 }, { -2057, 10, -4 }, { 31265, 10, -4 }, { 29255, 10, -4 }, { 332, 10, -3 }, { 31344, 10, -4 } }, z { { -13963, 10, -4 }, { 8179, 10, -4 }, { -7772, 10, -4 }, { 12829, 10, -4 }, { 8327, 10, -4 }, { -4241, 10, -4 }, { -10145, 10, -4 }, { 8153, 10, -4 }, { -5147, 10, -4 }, { 5074, 10, -4 }, { -858, 10, -4 }, { -5467, 10, -4 }, { 3457, 10, -4 }, { -9596, 10, -4 }, { 11257, 10, -4 }, { -10048, 10, -4 }, { -3496, 10, -4 }, { 6896, 10, -4 }, { 8237, 10, -4 }, { -5448, 10, -4 }, { 3769, 10, -4 }, { -21112, 10, -4 }, { 9096, 10, -4 }, { 17453, 10, -4 }, { -9915, 10, -4 }, { 384, 10, -3 }, { -17698, 10, -4 }, { -16325, 10, -4 }, { 19262, 10, -4 }, { -17255, 10, -4 }, { 15326, 10, -4 }, { -9121, 10, -4 }, { -14968, 10, -4 }, { 19759, 10, -4 }, { 4169, 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 "00011EA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67276, 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 { 51084, 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 { "10165383 225 17843710930092705307", "10948715 1 18411703179467216403", "11640471 11 17558809733642649765", "12035758 1 18122902028264583802", "12173636 292 18271238451557744534", "12251169 10 18113334193552553120", "12382932 28 18334583425526541217", "12390115 104 18266475358960716284", "12633257 1 17894628119489753209", "12788726 201 17977948213184610558", "13140716 1 18334297547844264328", "13583140 156 16733249175800414509", "13965767 371 18189895322841302120", "14142880 1 18337662139609616973", "14787075 74 16813776591401381314", "15209294 21 18337382829512694952", "15295992 7 18060124458261455200", "15342168 16 18340773637584517457", "15534591 1 18201712981158756887", "16945 1 18114175307094853806", "1741750 31 18342737437875221384", "18981168 100 18129683918583288403", "19862831 5 12031790266321547920", "20157964 124 18121776124643080965", "20361792 2 11746944182770541571", "20510252 161 18196663005846093835", "20715895 44 17828474774793815949", "20871999 31 10159706784925433107", "21452121 103 18120938309255744977", "21524375 3 18412256250911519255", "21731228 192 18409164394128193635", "21756936 100 18270398416606844364", "22149856 69 18122375423310677201", "23419403 2 15968445126780362626", "23558518 356 18409724092781666894", "23559900 14 18267317429868618023", "2748010 2 17683796618897964711", "4340502 62 18339931411962322025", "474 4 18268427932760802737", "49207404 50 18190760656288987649", "5706482 22 18411128169229816631", "58807428 26 18187644661373000027", "7064713 232 18409727369804426792", "7097593 13 17968363572983365970", "7364860 26 18126570002953653135", "7808743 9 18339087119622690764", "81228 2 17909256228428764270", "90316 7 17530683204076172917", "9862522 239 18189594117085143956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 708, 10, -2 }, { 3, 10, 0 }, { 119, 10, -2 }, { 6, 10, -1 }, { 95, 10, -2 }, { 3, 10, -2 }, { -609, 10, -2 }, { -282, 10, -2 }, { -67, 10, -2 }, { 54, 10, -2 }, { 3, 10, -1 }, { 8, 10, -2 }, { -35, 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 { 913499, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2117, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "10 -0.14", "11 0.28", "12 -0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "27 0.15", "28 0.4", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.45", "4 -0.53", "5 -0.53", "6 0.28", "7 0.29", "8 0.14", "9 -0.14" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "5 6 7 8 9 10 rings", "6 12 13 16 19 20 21 rings", "6 2 6 7 11 12 13 rings", "6 9 10 14 15 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 115 } } }