PC-Compounds ::= { { id { id cid 4766 }, 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 }, element { s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 2, 3, 4, 9, 7, 24, 38, 25, 39, 8, 10, 11, 9, 12, 13, 14, 16, 15, 17, 18, 26, 19, 27, 20, 28, 21, 29, 22, 30, 23, 31, 19, 32, 33, 24, 34, 25, 35, 24, 36, 25, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -2211, 10, -4 }, { -708, 10, -4 }, { -15913, 10, -4 }, { 917, 10, -3 }, { -48292, 10, -4 }, { 46874, 10, -4 }, { 124, 10, -4 }, { 1423, 10, -4 }, { 14, 10, -3 }, { -12951, 10, -4 }, { 12753, 10, -4 }, { 3813, 10, -4 }, { 107, 10, -3 }, { -15894, 10, -4 }, { 12632, 10, -4 }, { -21906, 10, -4 }, { 24361, 10, -4 }, { 4764, 10, -4 }, { 3393, 10, -4 }, { -27769, 10, -4 }, { 24098, 10, -4 }, { -3378, 10, -3 }, { 35826, 10, -4 }, { -36712, 10, -4 }, { 35695, 10, -4 }, { 4929, 10, -4 }, { 91, 10, -4 }, { -9064, 10, -4 }, { 3875, 10, -4 }, { -20233, 10, -4 }, { 2476, 10, -3 }, { 6606, 10, -4 }, { 4198, 10, -4 }, { -29937, 10, -4 }, { 23883, 10, -4 }, { -40723, 10, -4 }, { 44837, 10, -4 }, { -48679, 10, -4 }, { 4499, 10, -3 } }, y { { 22197, 10, -4 }, { 5916, 10, -4 }, { 25469, 10, -4 }, { 27432, 10, -4 }, { -28381, 10, -4 }, { -31152, 10, -4 }, { 913, 10, -4 }, { 13508, 10, -4 }, { 25506, 10, -4 }, { -7002, 10, -4 }, { -7752, 10, -4 }, { 14166, 10, -4 }, { 38022, 10, -4 }, { -17456, 10, -4 }, { -19119, 10, -4 }, { -374, 10, -3 }, { -4257, 10, -4 }, { 26688, 10, -4 }, { 38525, 10, -4 }, { -24634, 10, -4 }, { -26977, 10, -4 }, { -10919, 10, -4 }, { -12115, 10, -4 }, { -21365, 10, -4 }, { -23474, 10, -4 }, { 5143, 10, -4 }, { 47095, 10, -4 }, { -20134, 10, -4 }, { -2202, 10, -3 }, { 4326, 10, -4 }, { 458, 10, -3 }, { 2725, 10, -3 }, { 48132, 10, -4 }, { -32747, 10, -4 }, { -35772, 10, -4 }, { -8318, 10, -4 }, { -9326, 10, -4 }, { -35225, 10, -4 }, { -38587, 10, -4 } }, z { { -17688, 10, -4 }, { -16307, 10, -4 }, { -21003, 10, -4 }, { -24932, 10, -4 }, { 3297, 10, -4 }, { 2276, 10, -4 }, { -2529, 10, -4 }, { 6075, 10, -4 }, { -89, 10, -3 }, { -952, 10, -4 }, { -1234, 10, -4 }, { 19771, 10, -4 }, { 4844, 10, -4 }, { -9715, 10, -4 }, { 6861, 10, -4 }, { 9243, 10, -4 }, { -8146, 10, -4 }, { 2598, 10, -3 }, { 18561, 10, -4 }, { -8287, 10, -4 }, { 8041, 10, -4 }, { 10671, 10, -4 }, { -6967, 10, -4 }, { 1906, 10, -4 }, { 1126, 10, -4 }, { 25704, 10, -4 }, { -996, 10, -4 }, { -17735, 10, -4 }, { 12589, 10, -4 }, { 16272, 10, -4 }, { -14443, 10, -4 }, { 36676, 10, -4 }, { 23571, 10, -4 }, { -15183, 10, -4 }, { 1442, 10, -3 }, { 18615, 10, -4 }, { -12363, 10, -4 }, { -3602, 10, -4 }, { 8256, 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 "0000129E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66523, 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 { 40674, 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 16532341205878296395", "11578080 2 18411407415002943273", "12160290 23 17833807401165094238", "12173636 292 17479175259091247696", "12643181 29 17044584445362003406", "12788726 201 18267882596357882378", "13004483 165 18339929194894053739", "13134695 92 18343298210564982399", "13140716 1 18342739563842017010", "13149001 5 17907258162297778701", "13533116 47 18122071068563593251", "13911987 19 17172120492458716646", "13955234 65 17979364384535693939", "14178342 30 17403169799950890343", "14787075 74 18126296469856697852", "14817 1 12979252896424913648", "14863182 85 17329422256256195103", "14955137 171 17984176821991587883", "15131766 46 15623931060384514770", "16945 1 18053396400260399856", "17980427 23 16630525133591587497", "17980427 26 17554882548475337677", "1813 80 18260545662312491178", "20567600 347 17190373626250884267", "20600515 1 18269849618243044157", "20602899 9 17470435240750632156", "20691752 17 17476934914119117985", "21120745 212 18197243398226154734", "2255824 54 18053106404211375479", "22907989 373 18123756357320066238", "23419403 2 18199445762470735025", "25222932 49 16119915507166457103", "283562 15 18264210223342421898", "3091708 16 8705707157846059154", "3380486 145 17841958270214638630", "376196 1 15763028313450585721", "394222 165 17183977496582069201", "4409770 3 18121776123935594823", "469060 322 18187098247629353668", "497634 4 18194415394575374350", "5895379 119 16053831301997819667", "59444896 2 17761263977569712092", "59755656 520 17404864752843241062", "7364860 26 17914058860969641931", "81228 2 18047210560738204378", "9999458 23 17768530847617755929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48899, 10, -2 }, { 555, 10, -2 }, { 523, 10, -2 }, { 203, 10, -2 }, { 281, 10, -2 }, { 296, 10, -2 }, { 3, 10, -1 }, { -912, 10, -2 }, { -55, 10, -2 }, { -241, 10, -2 }, { -103, 10, -2 }, { -17, 10, -2 }, { 234, 10, -2 }, { 18, 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 { 1083472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2638, 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 { "39", "1 1.49", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.46", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.65", "5 -0.53", "6 -0.53", "7 0.71", "8 -0.14", "9 -0.01" } }, { 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 { 24, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 2 7 8 9 rings", "6 10 14 16 20 22 24 rings", "6 11 15 17 21 23 25 rings", "6 8 9 12 13 18 19 rings" } } }, count { heavy-atom 25, 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 3 } } }