PC-Compounds ::= { { id { id cid 53316319 }, 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 }, element { f, o, n, n, n, c, c, c, 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, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 24, 21, 25, 4, 7, 11, 9, 7, 14, 7, 8, 9, 10, 12, 13, 15, 16, 17, 18, 14, 26, 27, 28, 29, 30, 19, 31, 20, 32, 22, 33, 23, 34, 21, 35, 21, 36, 24, 37, 24, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 39, 40, 41 }, conformers { { x { { 74054, 10, -4 }, { -65888, 10, -4 }, { 18855, 10, -4 }, { 12429, 10, -4 }, { 14124, 10, -4 }, { -2367, 10, -4 }, { 105, 10, -2 }, { -13053, 10, -4 }, { -477, 10, -4 }, { -26663, 10, -4 }, { 32789, 10, -4 }, { -9911, 10, -4 }, { -10728, 10, -4 }, { 3461, 10, -4 }, { -3298, 10, -3 }, { -33525, 10, -4 }, { 39632, 10, -4 }, { 39887, 10, -4 }, { -46161, 10, -4 }, { -46706, 10, -4 }, { -53023, 10, -4 }, { 5357, 10, -3 }, { 53825, 10, -4 }, { 60667, 10, -4 }, { -72313, 10, -4 }, { -17683, 10, -4 }, { -17277, 10, -4 }, { -6221, 10, -4 }, { -16841, 10, -4 }, { 6053, 10, -4 }, { -27774, 10, -4 }, { -28737, 10, -4 }, { 34662, 10, -4 }, { 34844, 10, -4 }, { -51031, 10, -4 }, { -51444, 10, -4 }, { 58913, 10, -4 }, { 59357, 10, -4 }, { -67345, 10, -4 }, { -73274, 10, -4 }, { -82464, 10, -4 } }, y { { -2882, 10, -4 }, { -7453, 10, -4 }, { -415, 10, -3 }, { -15841, 10, -4 }, { 19371, 10, -4 }, { 149, 10, -3 }, { 6554, 10, -4 }, { 10487, 10, -4 }, { -12353, 10, -4 }, { 5848, 10, -4 }, { -3829, 10, -4 }, { 23945, 10, -4 }, { -22814, 10, -4 }, { 27685, 10, -4 }, { 5224, 10, -4 }, { 1997, 10, -4 }, { 7512, 10, -4 }, { -1485, 10, -3 }, { 751, 10, -4 }, { -2476, 10, -4 }, { -3099, 10, -4 }, { 7834, 10, -4 }, { -1453, 10, -3 }, { -3189, 10, -4 }, { -11233, 10, -4 }, { 31484, 10, -4 }, { -23286, 10, -4 }, { -32725, 10, -4 }, { -20892, 10, -4 }, { 38137, 10, -4 }, { 8184, 10, -4 }, { 2421, 10, -4 }, { 16129, 10, -4 }, { -23793, 10, -4 }, { 286, 10, -4 }, { -5312, 10, -4 }, { 1661, 10, -3 }, { -23098, 10, -4 }, { -19799, 10, -4 }, { -2739, 10, -4 }, { -14435, 10, -4 } }, z { { 894, 10, -4 }, { -3036, 10, -4 }, { -67, 10, -3 }, { -241, 10, -3 }, { 241, 10, -3 }, { -392, 10, -4 }, { 586, 10, -4 }, { 594, 10, -4 }, { -2227, 10, -4 }, { -345, 10, -4 }, { -275, 10, -4 }, { 2491, 10, -4 }, { -3901, 10, -4 }, { 3295, 10, -4 }, { -12765, 10, -4 }, { 11172, 10, -4 }, { -4647, 10, -4 }, { 4494, 10, -4 }, { -13669, 10, -4 }, { 10269, 10, -4 }, { -2151, 10, -4 }, { -4252, 10, -4 }, { 4888, 10, -4 }, { 515, 10, -4 }, { 9132, 10, -4 }, { 3339, 10, -4 }, { 4851, 10, -4 }, { -5136, 10, -4 }, { -12771, 10, -4 }, { 4769, 10, -4 }, { -21842, 10, -4 }, { 20928, 10, -4 }, { -8976, 10, -4 }, { 807, 10, -3 }, { -23371, 10, -4 }, { 19604, 10, -4 }, { -777, 10, -3 }, { 862, 10, -3 }, { 13812, 10, -4 }, { 15981, 10, -4 }, { 6567, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ADF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858658, 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 { 35634, 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 18114174285974026736", "10906281 52 18270137754402774701", "1100329 8 18340205309709250627", "11315181 36 14129068010305790039", "11578080 2 16986295343420133922", "11646440 116 18202285818147882457", "11796584 16 16950285121971032547", "11963148 33 18412256246596525183", "12166972 35 17967817145769268948", "12236239 1 17561084735344538409", "12516196 113 18413669114710529440", "13140716 1 18270399532801981850", "13583140 156 17240768376036458680", "13685833 64 18408606976583104233", "13862211 1 18412825776507207054", "14787075 74 18334577936294677410", "14790565 3 18341621390597625136", "14849402 71 17560516342992918664", "15196674 1 18339361847258078708", "15927050 60 17695344072571321572", "17349148 13 18131353011741599244", "17492 89 18122060893432335634", "1813 80 18130519564743147213", "19489759 90 16081088160494898173", "200 152 18409725132163024973", "20028762 73 17988921223693343503", "21033648 29 18187628215769461957", "21049683 271 18261398900547767453", "21150785 3 16877665673264973326", "21236236 1 18340769230605329937", "21267235 1 18411985737376903390", "21521721 280 18200877378180979008", "21623969 137 18410017628173821935", "21641784 216 18188506678637467604", "21792934 111 18341600495523493832", "21792961 116 18261664875345384405", "23402539 116 18272646818494379620", "23522609 53 18196965277261232513", "23536379 177 16225761896140505260", "23559900 14 17168145689093967769", "23569943 247 17344087173044140646", "283562 15 18340207362756645281", "3004659 81 18040714758295671576", "3178227 256 18338245942083051683", "329604 57 18333453135794162412", "335352 9 18412542141794969167", "34797466 226 16515692164376301293", "350125 39 18338801225324430063", "3545911 37 18408603656916457582", "4093350 32 16558755667588270160", "4340502 62 17022902350263570114", "465052 167 18411704300369284535", "474229 33 18411699872274021542", "5104073 3 18197211448228087104", "5283173 99 17677323905630721581", "57527295 17 18044631176323241397", "59682541 35 18412258476448215400", "59755656 215 18410016495009474342", "7495541 125 18188496877616178681", "8863177 126 18117002281156595203", "9849439 229 15119050533862461475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4864, 10, -1 }, { 161, 10, -1 }, { 207, 10, -2 }, { 94, 10, -2 }, { 93, 10, -2 }, { 72, 10, -2 }, { -7, 10, -2 }, { -604, 10, -2 }, { 118, 10, -2 }, { 48, 10, -2 }, { 18, 10, -2 }, { -109, 10, -2 }, { -1, 10, -2 }, { -4, 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 { 109085, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, 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 { "32", "1 -0.19", "11 -0.02", "12 -0.15", "13 0.18", "14 0.16", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.19", "25 0.28", "26 0.15", "3 0.59", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.71", "5 -0.57", "7 0.11", "9 0.11" } }, { 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 { 3, 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 2 acceptor", "1 4 acceptor", "3 3 5 7 cation", "5 3 4 6 7 9 rings", "6 10 15 16 19 20 21 rings", "6 11 17 18 22 23 24 rings", "6 5 6 7 8 12 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 1 } } }