PC-Compounds ::= { { id { id cid 70521526 }, 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 }, element { cl, cl, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 10, 15, 7, 5, 6, 16, 17, 9, 18, 19, 7, 12, 8, 10, 11, 20, 21, 22, 13, 14, 23, 24, 25, 15, 26, 15, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -13062, 10, -4 }, { -47999, 10, -4 }, { 12607, 10, -4 }, { 32834, 10, -4 }, { 35853, 10, -4 }, { 18182, 10, -4 }, { 8752, 10, -4 }, { -5383, 10, -4 }, { 50623, 10, -4 }, { -15914, 10, -4 }, { -8033, 10, -4 }, { 13585, 10, -4 }, { -29093, 10, -4 }, { -21211, 10, -4 }, { -31742, 10, -4 }, { 35997, 10, -4 }, { 38834, 10, -4 }, { 32944, 10, -4 }, { 30041, 10, -4 }, { 53777, 10, -4 }, { 52577, 10, -4 }, { 5679, 10, -3 }, { 38, 10, -4 }, { 20388, 10, -4 }, { 3131, 10, -4 }, { -3732, 10, -3 }, { -23127, 10, -4 } }, y { { 27934, 10, -4 }, { -12984, 10, -4 }, { 13211, 10, -4 }, { 1157, 10, -4 }, { -9649, 10, -4 }, { 1654, 10, -4 }, { 6131, 10, -4 }, { 1769, 10, -4 }, { -9892, 10, -4 }, { 10903, 10, -4 }, { -11924, 10, -4 }, { -817, 10, -4 }, { 6342, 10, -4 }, { -16484, 10, -4 }, { -735, 10, -3 }, { 10969, 10, -4 }, { -738, 10, -4 }, { -19487, 10, -4 }, { -7966, 10, -4 }, { -308, 10, -4 }, { -17701, 10, -4 }, { -11954, 10, -4 }, { -19191, 10, -4 }, { -3727, 10, -4 }, { 66, 10, -4 }, { 1345, 10, -3 }, { -27182, 10, -4 } }, z { { 712, 10, -4 }, { 545, 10, -4 }, { 11136, 10, -4 }, { -5354, 10, -4 }, { 506, 10, -3 }, { -8823, 10, -4 }, { 1879, 10, -4 }, { 1529, 10, -4 }, { 8683, 10, -4 }, { 1005, 10, -4 }, { 1745, 10, -4 }, { -21179, 10, -4 }, { 701, 10, -4 }, { 1442, 10, -4 }, { 92, 10, -3 }, { -1598, 10, -4 }, { -14347, 10, -4 }, { 118, 10, -3 }, { 14199, 10, -4 }, { 12928, 10, -4 }, { 161, 10, -2 }, { -123, 10, -4 }, { 2243, 10, -4 }, { -29125, 10, -4 }, { -23912, 10, -4 }, { 291, 10, -4 }, { 1637, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043412B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 338851, 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 { 20297, 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 { "10062212 137 18333726893015355003", "10465860 250 18343577422146669152", "11578080 2 17532628261615647428", "11769659 78 18187080654973505538", "12032990 46 18337956804784340963", "12236239 1 17749108885129764042", "124424 183 18342451530486869446", "13288520 33 18409729547405235938", "13581323 91 18410013230105744222", "13690532 89 18113617893417444059", "13862211 1 18411135883677272115", "14115302 16 17967820495490324799", "14252887 29 17131847455448596910", "14993402 34 16443061707547750034", "15207287 21 18060698390124667727", "15342168 16 14979381989414962250", "16945 1 18267604453958736677", "17804303 29 18412544305841151688", "200 152 18040995150471346039", "20201158 50 17917722304795723111", "21061003 4 16845575305316397552", "21069387 34 17313393322316727050", "21501502 16 18341904020915049208", "22079108 93 14333118715162070198", "232386 152 18409732872047565790", "23402539 116 18343293765352919927", "23419403 2 18196347386091130429", "23557571 272 17987534653013608420", "23559900 14 18056769715626563982", "23598291 2 17823152150481900396", "2748010 2 18269555116836350093", "296302 2 14189576329805213223", "3286 77 17489584614791575441", "568465 68 17131836503355773442", "573450 72 18261386686044924984", "6992083 37 17750524970476376668", "7364860 26 17840033175778809857", "76465 3 18271235136001585415", "77492 1 17676780798504919412", "81228 2 18198368206958382449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30656, 10, -2 }, { 798, 10, -2 }, { 197, 10, -2 }, { 112, 10, -2 }, { 318, 10, -2 }, { 111, 10, -2 }, { -55, 10, -2 }, { -455, 10, -2 }, { 145, 10, -2 }, { -138, 10, -2 }, { 34, 10, -2 }, { 95, 10, -2 }, { 4, 10, -2 }, { -38, 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 { 61261, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1829, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 67, 40, 60, 66, 44, 18, 35, 36, 51, 61, 37, 68, 21, 69, 6, 47, 16, 64, 58, 26, 56, 63, 7, 33, 70, 2, 59, 55, 9, 34, 4, 62, 54, 48, 10, 45, 57, 50, 20, 5, 29, 17, 43, 15, 41, 28, 23, 38, 24, 71, 22, 19, 27, 32, 52, 65, 3, 14, 39, 42, 13, 49, 46, 12, 25, 11, 53, 8, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.3", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.18", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 0.14", "6 -0.12", "7 0.47", "8 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 { 4, 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 { "4", "1 12 hydrophobe", "1 3 acceptor", "1 9 hydrophobe", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }