PC-Compounds ::= { { id { id cid 658877 }, 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 { br, cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 12, 12, 12, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 15, 11, 13, 11, 12, 13, 10, 13, 16, 9, 15, 17, 10, 15, 10, 11, 14, 23, 24, 18, 19, 25, 26, 27, 28, 29, 30, 20, 31, 21, 32, 22, 22, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -44556, 10, -4 }, { 5254, 10, -3 }, { 1605, 10, -4 }, { -3224, 10, -4 }, { -104, 10, -3 }, { 16385, 10, -4 }, { 28254, 10, -4 }, { 35929, 10, -4 }, { 18574, 10, -4 }, { 23524, 10, -4 }, { 5881, 10, -4 }, { -14193, 10, -4 }, { 3584, 10, -4 }, { -25143, 10, -4 }, { 385, 10, -2 }, { 22012, 10, -4 }, { 27704, 10, -4 }, { -29027, 10, -4 }, { -31279, 10, -4 }, { -39191, 10, -4 }, { -41442, 10, -4 }, { -45397, 10, -4 }, { -14394, 10, -4 }, { -16036, 10, -4 }, { 15236, 10, -4 }, { 31426, 10, -4 }, { 23884, 10, -4 }, { 36111, 10, -4 }, { 18432, 10, -4 }, { 27841, 10, -4 }, { -24267, 10, -4 }, { -28415, 10, -4 }, { -46293, 10, -4 }, { -53337, 10, -4 } }, y { { 30677, 10, -4 }, { 16297, 10, -4 }, { 1647, 10, -3 }, { -29204, 10, -4 }, { -6399, 10, -4 }, { -18611, 10, -4 }, { 14223, 10, -4 }, { -4833, 10, -4 }, { 4849, 10, -4 }, { -6711, 10, -4 }, { 6004, 10, -4 }, { -6496, 10, -4 }, { -18903, 10, -4 }, { -335, 10, -3 }, { 7914, 10, -4 }, { -30719, 10, -4 }, { 28147, 10, -4 }, { 985, 10, -3 }, { -13674, 10, -4 }, { 12767, 10, -4 }, { -10759, 10, -4 }, { 2461, 10, -4 }, { 746, 10, -4 }, { -16261, 10, -4 }, { -39231, 10, -4 }, { -33062, 10, -4 }, { -28978, 10, -4 }, { 33794, 10, -4 }, { 32428, 10, -4 }, { 2865, 10, -3 }, { 17873, 10, -4 }, { -24031, 10, -4 }, { -18785, 10, -4 }, { 4561, 10, -4 } }, z { { -7958, 10, -4 }, { -10576, 10, -4 }, { 14027, 10, -4 }, { 4453, 10, -4 }, { 9339, 10, -4 }, { -2231, 10, -4 }, { 609, 10, -4 }, { -8051, 10, -4 }, { 2819, 10, -4 }, { -2573, 10, -4 }, { 9235, 10, -4 }, { 15654, 10, -4 }, { 3849, 10, -4 }, { 5876, 10, -4 }, { -5962, 10, -4 }, { -8083, 10, -4 }, { 4459, 10, -4 }, { 3905, 10, -4 }, { -1122, 10, -4 }, { -5193, 10, -4 }, { -10218, 10, -4 }, { -12256, 10, -4 }, { 23898, 10, -4 }, { 20302, 10, -4 }, { -7043, 10, -4 }, { -3021, 10, -4 }, { -18724, 10, -4 }, { 432, 10, -4 }, { 555, 10, -4 }, { 15378, 10, -4 }, { 9473, 10, -4 }, { 416, 10, -4 }, { -15697, 10, -4 }, { -19377, 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 "000A0DBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 452442, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35635, 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 { "10498660 4 18114729487394950525", "10756046 5 18270394984869426127", "10764073 3 17117141328481434600", "11273773 38 16897642391020380181", "11370993 70 18338512061892016500", "11796584 16 13541646179393460948", "12363563 72 14620213223330910715", "12403259 415 18268153230599488504", "12670546 177 18201439224443804239", "12730499 353 18334863801313436259", "12788726 201 17059218008602298193", "12892183 10 11025808599605013023", "13004483 165 17036391992074296651", "13103583 49 8934727729251443551", "13464514 151 18262519191289773801", "13944108 23 16606589551440577629", "14508225 48 17620485610343473582", "15163728 17 17459212762137296766", "15209294 21 13984938597414242294", "16945 1 18198647517577492146", "18186145 218 18343309192416706096", "19862831 5 17918272048030475787", "200 152 17417822763469309944", "20775530 9 14618855257244840092", "21120745 212 15587355457445199819", "21859007 373 18337098065124740148", "21864079 5 17750791048391145165", "221357 26 18271520983645133573", "22393880 68 18201717370625811588", "22950370 63 10159703512387193632", "23114952 82 18337390418266265295", "23402655 69 18341333309971333885", "23557571 272 17677062359829525059", "23559900 14 18127965313427312522", "238 59 18341884212689053143", "25 1 18411142437005620578", "2748010 2 17694223674227259818", "2838139 119 18113900507046084180", "3472631 163 16877937270006619301", "4028521 119 18187357740694119477", "4280585 95 17554056437586962942", "4371632 12 12817940251838751128", "474 4 17749111084606785029", "5281201 14 18338798901725998151", "543358 83 18196089932950096393", "5895379 119 18052240809419038617", "633830 44 18041840589414576091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4289, 10, -1 }, { 971, 10, -2 }, { 331, 10, -2 }, { 122, 10, -2 }, { 148, 10, -2 }, { 3, 10, -2 }, { 12, 10, -2 }, { -611, 10, -2 }, { -484, 10, -2 }, { -38, 10, -2 }, { -44, 10, -2 }, { 26, 10, -2 }, { -7, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 911349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 247, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 11, 14, 18, 8, 3, 17, 16, 13, 6, 12, 7, 4, 15, 10, 9, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.11", "10 0.29", "11 0.71", "12 0.44", "13 0.69", "14 -0.14", "15 0.31", "16 0.3", "17 0.26", "18 -0.15", "19 -0.15", "2 -0.12", "20 0.11", "21 -0.15", "22 -0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.05", "8 -0.57", "9 -0.24" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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", "1 4 acceptor", "3 7 8 15 cation", "5 7 8 9 10 15 rings", "6 14 18 19 20 21 22 rings", "6 5 6 9 10 11 13 rings" } } }, count { heavy-atom 22, 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 } } }