PC-Compound ::= { id { id cid 980413 }, 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, 40, 41, 42, 43 }, element { s, s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 16, 18, 17, 19, 17, 22, 25, 21, 16, 18, 34, 18, 21, 37, 10, 11, 26, 27, 12, 28, 29, 13, 30, 31, 14, 15, 14, 32, 33, 16, 17, 20, 35, 36, 38, 39, 40, 22, 23, 24, 41, 25, 42, 43 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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, 40, 41, 42, 43 }, conformers { { x { { 20433, 10, -4 }, { -6471, 10, -4 }, { 5181, 10, -4 }, { 23386, 10, -4 }, { -50356, 10, -4 }, { -23738, 10, -4 }, { -1198, 10, -4 }, { -23777, 10, -4 }, { 5987, 10, -3 }, { 47146, 10, -4 }, { 60317, 10, -4 }, { 34949, 10, -4 }, { 48447, 10, -4 }, { 3573, 10, -3 }, { 21388, 10, -4 }, { 12485, 10, -4 }, { 17085, 10, -4 }, { -10102, 10, -4 }, { 321, 10, -4 }, { -12751, 10, -4 }, { -30042, 10, -4 }, { -4473, 10, -3 }, { -536, 10, -2 }, { -66244, 10, -4 }, { -63732, 10, -4 }, { 68689, 10, -4 }, { 60271, 10, -4 }, { 46165, 10, -4 }, { 48126, 10, -4 }, { 60193, 10, -4 }, { 697, 10, -2 }, { 47795, 10, -4 }, { 50163, 10, -4 }, { -5438, 10, -4 }, { 7689, 10, -4 }, { -1269, 10, -4 }, { -30055, 10, -4 }, { -11364, 10, -4 }, { -20194, 10, -4 }, { -16712, 10, -4 }, { -51583, 10, -4 }, { -75972, 10, -4 }, { -70028, 10, -4 } }, y { { 21048, 10, -4 }, { 28062, 10, -4 }, { -20478, 10, -4 }, { -27653, 10, -4 }, { 12356, 10, -4 }, { -6877, 10, -4 }, { 6146, 10, -4 }, { 12093, 10, -4 }, { -1013, 10, -4 }, { -8877, 10, -4 }, { 12545, 10, -4 }, { -205, 10, -4 }, { 21484, 10, -4 }, { 13593, 10, -4 }, { -4637, 10, -4 }, { 5882, 10, -4 }, { -18397, 10, -4 }, { 15003, 10, -4 }, { -3394, 10, -3 }, { -34187, 10, -4 }, { 1723, 10, -4 }, { 2227, 10, -4 }, { -5986, 10, -4 }, { -528, 10, -4 }, { 10616, 10, -4 }, { -6956, 10, -4 }, { 672, 10, -4 }, { -17318, 10, -4 }, { -12988, 10, -4 }, { 10839, 10, -4 }, { 17712, 10, -4 }, { 29929, 10, -4 }, { 25573, 10, -4 }, { -2628, 10, -4 }, { -40281, 10, -4 }, { -37607, 10, -4 }, { 18597, 10, -4 }, { -30287, 10, -4 }, { -27805, 10, -4 }, { -44359, 10, -4 }, { -14801, 10, -4 }, { -425, 10, -3 }, { 17979, 10, -4 } }, z { { 1242, 10, -4 }, { -15663, 10, -4 }, { -5563, 10, -4 }, { 6384, 10, -4 }, { -307, 10, -3 }, { 9589, 10, -4 }, { 631, 10, -4 }, { -3833, 10, -4 }, { -1504, 10, -4 }, { 2017, 10, -4 }, { 5696, 10, -4 }, { 1537, 10, -4 }, { 1768, 10, -4 }, { 1661, 10, -4 }, { 1172, 10, -4 }, { 975, 10, -4 }, { 1061, 10, -4 }, { -5735, 10, -4 }, { -6057, 10, -4 }, { -1369, 10, -3 }, { 3432, 10, -4 }, { 3612, 10, -4 }, { 9506, 10, -4 }, { 6246, 10, -4 }, { -1415, 10, -4 }, { 1143, 10, -4 }, { -12343, 10, -4 }, { -4901, 10, -4 }, { 12141, 10, -4 }, { 16539, 10, -4 }, { 3382, 10, -4 }, { 8722, 10, -4 }, { -8267, 10, -4 }, { 3524, 10, -4 }, { -11107, 10, -4 }, { 4144, 10, -4 }, { -851, 10, -3 }, { -23827, 10, -4 }, { -883, 10, -3 }, { -14326, 10, -4 }, { 1542, 10, -3 }, { 9119, 10, -4 }, { -6194, 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 "000EF5BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 530018, 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 { 45764, 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 { "10 15 18261385698698981840", "10165383 225 18342738542003875304", "10411042 1 17835241143581449358", "10493431 412 18341893034483105991", "10835480 77 18262792961749893861", "10906281 52 17896342284140772077", "1100329 8 18269835491958853536", "11421498 54 17059783208374335674", "11488393 25 17842567249248721494", "11578080 2 17272556486073003434", "11719270 70 18411695465653354770", "11963148 33 18113333128559823130", "12236239 1 17489588956776898473", "12516196 113 18408324397731869681", "12596602 18 17632860849936650593", "12788726 201 17346041069719943265", "12838862 33 18339906178185510504", "13140716 1 18265330801710093504", "13402501 40 18333169466252531377", "13836976 161 18410579487257758670", "14117953 113 18408606941907212605", "14790565 3 18338236097490462340", "14840074 17 18408321103333120397", "16728300 4 17535162485910197074", "19141452 34 18341048626785714196", "19591789 44 18338514137083958910", "20261772 1 18409728495512606386", "21033650 10 15575843772945174645", "21197605 99 18337961215716403715", "21236236 1 18128532850353058526", "21267235 1 18410295766788696416", "21344244 181 17775018851502174582", "21521721 280 18342178899217567624", "21623969 137 18409735058222582843", "22224240 67 18343297097794029697", "23557571 272 17313385565431841117", "23558518 356 17760362597462727032", "23559900 14 18335979861377006777", "25222932 49 17604153726638418027", "3178227 256 18410302422991136112", "335352 9 18413109468462528774", "33824 294 18409730638305706818", "338550 245 18263647436101080110", "34934 24 18333446564620696283", "350125 39 18409729547864392716", "4073 2 18041005072278200291", "4340502 62 18273217507999830804", "5104073 3 18191020114667636617", "5486654 2 18342461469273710204", "58260988 647 16629142970372128278", "59755656 215 18335424534810440462", "59755656 520 18272646882966329718", "6669772 16 18202569454232264782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48875, 10, -2 }, { 1461, 10, -2 }, { 336, 10, -2 }, { 98, 10, -2 }, { 1014, 10, -2 }, { 258, 10, -2 }, { -24, 10, -2 }, { -484, 10, -2 }, { 38, 10, -1 }, { -93, 10, -2 }, { -141, 10, -2 }, { 49, 10, -2 }, { 2, 10, -2 }, { 31, 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 { 1019055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 35, 16, 34, 21, 20, 3, 8, 23, 19, 40, 29, 10, 33, 31, 38, 7, 26, 15, 28, 22, 12, 25, 4, 36, 37, 24, 30, 17, 2, 27, 18, 6, 13, 11, 5, 14, 9, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.08", "10 0.18", "12 -0.18", "13 0.18", "14 -0.14", "15 -0.09", "16 0.1", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "21 0.71", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.43", "34 0.37", "37 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.49" } }, { 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 { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 14 15 16 rings", "5 5 22 23 24 25 rings", "6 9 10 11 12 13 14 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 11 } }