PC-Compounds ::= { { id { id cid 70698648 }, 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 }, element { br, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 5, 6, 10, 7, 8, 10, 11, 7, 11, 8, 12, 9, 13, 16, 17, 21, 22, 14, 23, 15, 24, 15, 25, 18, 26, 19, 27, 20, 28, 20, 29, 30 }, order { single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -59778, 10, -4 }, { -10178, 10, -4 }, { 1028, 10, -4 }, { -1259, 10, -4 }, { 3447, 10, -4 }, { -18993, 10, -4 }, { 8929, 10, -4 }, { -1302, 10, -3 }, { 23553, 10, -4 }, { -12497, 10, -4 }, { 8684, 10, -4 }, { -32845, 10, -4 }, { -21385, 10, -4 }, { -40965, 10, -4 }, { -35272, 10, -4 }, { 31317, 10, -4 }, { 29587, 10, -4 }, { 45115, 10, -4 }, { 43384, 10, -4 }, { 51147, 10, -4 }, { -22383, 10, -4 }, { 19085, 10, -4 }, { -37366, 10, -4 }, { -17145, 10, -4 }, { -41534, 10, -4 }, { 26761, 10, -4 }, { 23658, 10, -4 }, { 51158, 10, -4 }, { 48084, 10, -4 }, { 6189, 10, -3 } }, y { { -5352, 10, -4 }, { 13325, 10, -4 }, { -12299, 10, -4 }, { 33562, 10, -4 }, { 11404, 10, -4 }, { 2427, 10, -4 }, { -1938, 10, -4 }, { -10339, 10, -4 }, { -4117, 10, -4 }, { 26767, 10, -4 }, { 24094, 10, -4 }, { 4071, 10, -4 }, { -2152, 10, -3 }, { -7247, 10, -4 }, { -19983, 10, -4 }, { 1422, 10, -4 }, { -11701, 10, -4 }, { -623, 10, -4 }, { -13746, 10, -4 }, { -8207, 10, -4 }, { 31148, 10, -4 }, { 2696, 10, -3 }, { 13934, 10, -4 }, { -31522, 10, -4 }, { -2886, 10, -3 }, { 7287, 10, -4 }, { -16047, 10, -4 }, { 3674, 10, -4 }, { -19645, 10, -4 }, { -9802, 10, -4 } }, z { { -7, 10, -2 }, { 68, 10, -3 }, { -54, 10, -3 }, { 2311, 10, -4 }, { 712, 10, -4 }, { 14, 10, -4 }, { -77, 10, -4 }, { -533, 10, -4 }, { -246, 10, -4 }, { 1511, 10, -4 }, { 1926, 10, -4 }, { -19, 10, -4 }, { -1127, 10, -4 }, { -622, 10, -4 }, { -1172, 10, -4 }, { -10425, 10, -4 }, { 9785, 10, -4 }, { -10573, 10, -4 }, { 9638, 10, -4 }, { -541, 10, -4 }, { 1572, 10, -4 }, { 251, 10, -3 }, { 415, 10, -4 }, { -1566, 10, -4 }, { -1644, 10, -4 }, { -18362, 10, -4 }, { 17792, 10, -4 }, { -18508, 10, -4 }, { 17453, 10, -4 }, { -656, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C69800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584206, 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 { 35648, 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 { "10319926 262 18053920907085480626", "10493431 412 17983869878254490289", "10616163 171 18339081476114655198", "10906281 52 18340226123611344887", "1100329 8 18338799026407020531", "11045515 52 18040152911542775604", "11265709 11 18411138039096356777", "11578080 2 17823110433359871716", "11680986 33 18123469638130251497", "12236239 1 17967816012129802822", "12553582 1 18411130351046985007", "12788726 201 18335987467388840202", "12841375 25 18411419531289892277", "13009979 54 17826774972734682314", "13140716 1 18341332305254669203", "138480 1 15096488292308135849", "13862211 1 18412259537010043015", "14115302 16 17967822690149937590", "14347329 18 16807543151573725157", "14347332 77 18194968444312952782", "14790565 3 18267316335027120657", "15042514 8 18267021648302979584", "15099037 51 18411136948733852415", "15196674 1 18339643468347930583", "15375462 189 18259705601016274146", "15475509 8 17914643621099282381", "15536298 74 18199749317842477537", "15848700 24 18273210919530496423", "15927050 60 17620196867796151518", "16087824 20 18266179436278771069", "16752209 62 18264197037238057960", "16945 1 18340769238931026601", "17492 89 18120370965366644346", "17804303 29 18342738537587166291", "18222031 100 18201716284210179559", "19141452 34 17703788154368904119", "200 152 18040715853275143594", "20028762 73 17987797553043546903", "20510252 161 18199467662783024312", "20642791 105 18044642110244950820", "20832881 197 18334574659756681827", "21029758 11 18412262861087655889", "21029758 27 18335426781046720173", "21250096 35 18409445903491185266", "21267235 1 18409738356393897931", "21285901 2 18059023782465511559", "21792934 111 18339066125563734809", "221490 88 18047759479297259299", "22182313 1 18265026163753923973", "2297311 6 18342185431904795254", "23352939 185 18201728383244075896", "23366157 5 17972313194480239565", "23402539 116 18272081678461091351", "23557571 272 18059020480047013068", "23558518 356 17903081031766631802", "23559900 14 18340763861663607720", "23845131 108 17336194758283917953", "2748010 2 18268418212943837253", "3004659 81 18113899351620564966", "3091708 16 9136649723746261576", "314173 41 18338241560451414455", "314173 85 18272940422448100059", "3178227 256 18335434478329930139", "335352 9 18411418428216332263", "3411729 13 17914605297132935688", "34934 24 18197214961121106820", "350125 39 18408606942703939853", "352729 6 17690268322996073105", "465052 167 18339931505966507119", "474 4 17314244413737716476", "5104073 3 18198911495131791459", "59755656 215 18339083679285497270", "68521 5 18410576154157674844", "7164475 11 18263081020647140390", "7364860 26 17983015840691287409", "7495541 125 18189059853513847507", "81228 2 18269854024621091840", "8863177 126 17898302851408325395", "9709674 26 18127413346063969910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40259, 10, -2 }, { 1029, 10, -2 }, { 267, 10, -2 }, { 83, 10, -2 }, { 149, 10, -2 }, { 228, 10, -2 }, { 3, 10, -2 }, { -569, 10, -2 }, { 64, 10, -2 }, { 77, 10, -2 }, { -35, 10, -2 }, { -75, 10, -2 }, { -12, 10, -2 }, { -57, 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 { 895443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 -0.11", "10 0.04", "11 0.08", "12 -0.15", "13 -0.15", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "4 -0.57", "5 -0.24", "6 -0.02", "7 0.45", "8 0.18", "9 0.09" } }, { 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 { 1, 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 { "7", "1 1 hydrophobe", "1 3 acceptor", "3 2 4 10 cation", "5 2 4 5 10 11 rings", "6 2 3 5 6 7 8 rings", "6 6 8 12 13 14 15 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }