PC-Compounds ::= { { id { id cid 780945 }, 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 }, element { cl, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 21, 17, 6, 7, 8, 8, 9, 8, 17, 26, 9, 11, 10, 23, 24, 12, 14, 15, 13, 25, 16, 27, 16, 28, 19, 29, 20, 30, 31, 18, 22, 32, 33, 21, 34, 21, 35, 36, 37, 38 }, order { single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 54633, 10, -4 }, { -3417, 10, -3 }, { -4593, 10, -4 }, { -2254, 10, -3 }, { -1523, 10, -3 }, { -6463, 10, -4 }, { 5936, 10, -4 }, { -14441, 10, -4 }, { -17724, 10, -4 }, { 18142, 10, -4 }, { 514, 10, -4 }, { -22443, 10, -4 }, { -4323, 10, -4 }, { 27992, 10, -4 }, { 19394, 10, -4 }, { -15595, 10, -4 }, { -2482, 10, -3 }, { -22305, 10, -4 }, { 3931, 10, -3 }, { 30711, 10, -4 }, { 40669, 10, -4 }, { -32657, 10, -4 }, { 2195, 10, -4 }, { 8374, 10, -4 }, { 9169, 10, -4 }, { -8301, 10, -4 }, { -31194, 10, -4 }, { 773, 10, -4 }, { 27185, 10, -4 }, { 11881, 10, -4 }, { -1912, 10, -3 }, { -12332, 10, -4 }, { -22347, 10, -4 }, { 47006, 10, -4 }, { 31657, 10, -4 }, { -42714, 10, -4 }, { -30493, 10, -4 }, { -32705, 10, -4 } }, y { { -14539, 10, -4 }, { -20899, 10, -4 }, { 6223, 10, -4 }, { 5913, 10, -4 }, { -14885, 10, -4 }, { 19221, 10, -4 }, { 147, 10, -3 }, { -1339, 10, -4 }, { 18764, 10, -4 }, { -2543, 10, -4 }, { 30978, 10, -4 }, { 30648, 10, -4 }, { 42712, 10, -4 }, { 6882, 10, -4 }, { -15617, 10, -4 }, { 42571, 10, -4 }, { -23701, 10, -4 }, { -3796, 10, -3 }, { 3161, 10, -4 }, { -19338, 10, -4 }, { -9949, 10, -4 }, { -47774, 10, -4 }, { -6764, 10, -4 }, { 9448, 10, -4 }, { 31228, 10, -4 }, { -18965, 10, -4 }, { 30645, 10, -4 }, { 52122, 10, -4 }, { 17084, 10, -4 }, { -2314, 10, -3 }, { 51855, 10, -4 }, { -40998, 10, -4 }, { -38063, 10, -4 }, { 10575, 10, -4 }, { -29599, 10, -4 }, { -45019, 10, -4 }, { -57871, 10, -4 }, { -48007, 10, -4 } }, z { { -1477, 10, -3 }, { -8556, 10, -4 }, { 7751, 10, -4 }, { -5357, 10, -4 }, { 4151, 10, -4 }, { 3797, 10, -4 }, { 16453, 10, -4 }, { 2029, 10, -4 }, { -4377, 10, -4 }, { 8621, 10, -4 }, { 6583, 10, -4 }, { -10202, 10, -4 }, { 704, 10, -4 }, { 6001, 10, -4 }, { 4125, 10, -4 }, { -7543, 10, -4 }, { -1132, 10, -4 }, { 3563, 10, -4 }, { -1254, 10, -4 }, { -313, 10, -3 }, { -582, 10, -3 }, { -1636, 10, -4 }, { 2263, 10, -3 }, { 23576, 10, -4 }, { 1309, 10, -3 }, { 10326, 10, -4 }, { -16622, 10, -4 }, { 2624, 10, -4 }, { 9595, 10, -4 }, { 6257, 10, -4 }, { -11963, 10, -4 }, { 18, 10, -3 }, { 14522, 10, -4 }, { -3248, 10, -4 }, { -6589, 10, -4 }, { 1708, 10, -4 }, { 1988, 10, -4 }, { -12583, 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 "000BEA9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 45441, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30553, 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 { "10305334 12 14501540772522915231", "107951 10 17981894042398806111", "11488393 25 17253161229328486258", "12173636 292 18049151168754694780", "12553582 1 18336818788469067763", "12788726 201 18260547792569044387", "13690498 29 18196398995024736470", "138480 1 16032671917321522438", "13941206 138 17761502391393905462", "14251757 5 18408042896800401455", "14790565 3 18266740182571175557", "14863182 85 16966325072585698287", "15463212 79 18043815282212230954", "15475509 35 12672913340573899141", "15475509 8 18342173384896154399", "19591789 44 18195236729534397705", "20645476 183 17974566896985107184", "20645477 70 17327439828539289251", "20775438 99 17837164425271548277", "21524375 3 17538564305570660848", "21665056 4 18051412868420121554", "22393880 68 18268154163409251430", "22849339 104 18124897680502123582", "23557571 272 18270381859391529680", "23559900 14 17984975991774117938", "314173 41 18192705880999993707", "4280585 95 18121765386517556466", "458136 41 17403459576878052705", "46194498 28 17543609282095773247", "5895379 119 13414593289840601711", "6287921 2 17549544458161411963", "6443956 14 17975972386715621149", "7364860 26 17472694106197040803", "81228 2 18340188770264817969", "8272917 22 17328298560047467851", "84936 182 8716625274029484807", "9981440 41 17760080722742913105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43381, 10, -2 }, { 718, 10, -2 }, { 632, 10, -2 }, { 111, 10, -2 }, { 1192, 10, -2 }, { 38, 10, -1 }, { -3, 10, -2 }, { 223, 10, -2 }, { 349, 10, -2 }, { -981, 10, -2 }, { 77, 10, -2 }, { 46, 10, -2 }, { -21, 10, -2 }, { 72, 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 { 931216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 8, 13, 16, 12, 15, 5, 14, 2, 7, 6, 9, 10, 3, 4 } } } } }, 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 -0.18", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 0.05", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.49", "6 -0.15", "7 0.4", "8 0.25", "9 0.23" } }, { 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 { 5, 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 { "6", "1 2 acceptor", "1 22 hydrophobe", "1 5 donor", "5 3 4 6 8 9 rings", "6 10 14 15 19 20 21 rings", "6 6 9 11 12 13 16 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 3 } } }