PC-Compounds ::= { { id { id cid 4661807 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 24, 14, 21, 7, 8, 11, 13, 14, 44, 15, 19, 21, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 12, 38, 39, 13, 40, 41, 42, 43, 16, 17, 18, 17, 20, 45, 23, 25, 46, 47, 23, 48, 22, 24, 26, 49, 27, 50, 51, 52, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 37587, 10, -4 }, { -18916, 10, -4 }, { 46649, 10, -4 }, { -57331, 10, -4 }, { -27847, 10, -4 }, { 28102, 10, -4 }, { -50831, 10, -4 }, { -58618, 10, -4 }, { -57909, 10, -4 }, { -63057, 10, -4 }, { -4986, 10, -3 }, { -49173, 10, -4 }, { -41578, 10, -4 }, { -17267, 10, -4 }, { 18475, 10, -4 }, { -4036, 10, -4 }, { 5613, 10, -4 }, { 21454, 10, -4 }, { 27371, 10, -4 }, { -1004, 10, -4 }, { 37811, 10, -4 }, { 37258, 10, -4 }, { 11693, 10, -4 }, { 37841, 10, -4 }, { 36448, 10, -4 }, { 37205, 10, -4 }, { 38266, 10, -4 }, { 3755, 10, -3 }, { 38104, 10, -4 }, { -52148, 10, -4 }, { -40103, 10, -4 }, { -65948, 10, -4 }, { -49023, 10, -4 }, { -6634, 10, -3 }, { -51133, 10, -4 }, { -59058, 10, -4 }, { -73991, 10, -4 }, { -3977, 10, -3 }, { -54911, 10, -4 }, { -59319, 10, -4 }, { -44168, 10, -4 }, { -41732, 10, -4 }, { -46335, 10, -4 }, { -26196, 10, -4 }, { 2467, 10, -4 }, { 17339, 10, -4 }, { 30727, 10, -4 }, { -8045, 10, -4 }, { 13931, 10, -4 }, { 33364, 10, -4 }, { 46837, 10, -4 }, { 36138, 10, -4 }, { 36904, 10, -4 }, { 3865, 10, -3 }, { 37459, 10, -4 }, { 38404, 10, -4 } }, y { { -3823, 10, -4 }, { -2949, 10, -3 }, { 987, 10, -4 }, { 10109, 10, -4 }, { -19547, 10, -4 }, { -9425, 10, -4 }, { 12815, 10, -4 }, { 23178, 10, -4 }, { 25388, 10, -4 }, { 32181, 10, -4 }, { 624, 10, -4 }, { -12954, 10, -4 }, { -23344, 10, -4 }, { -22907, 10, -4 }, { -11118, 10, -4 }, { -1813, 10, -3 }, { -15942, 10, -4 }, { -8882, 10, -4 }, { -18946, 10, -4 }, { -15725, 10, -4 }, { 736, 10, -4 }, { 12656, 10, -4 }, { -11187, 10, -4 }, { 11852, 10, -4 }, { -30857, 10, -4 }, { 25187, 10, -4 }, { 23627, 10, -4 }, { 3686, 10, -3 }, { 3608, 10, -3 }, { 4753, 10, -4 }, { 14818, 10, -4 }, { 23078, 10, -4 }, { 26718, 10, -4 }, { 22863, 10, -4 }, { 31897, 10, -4 }, { 42314, 10, -4 }, { 32902, 10, -4 }, { 4387, 10, -4 }, { -663, 10, -4 }, { -16678, 10, -4 }, { -12112, 10, -4 }, { -32978, 10, -4 }, { -24735, 10, -4 }, { -13643, 10, -4 }, { -17283, 10, -4 }, { -22446, 10, -4 }, { -13828, 10, -4 }, { -17604, 10, -4 }, { -9588, 10, -4 }, { -36507, 10, -4 }, { -27737, 10, -4 }, { -37602, 10, -4 }, { 25986, 10, -4 }, { 23259, 10, -4 }, { 4655, 10, -3 }, { 45165, 10, -4 } }, z { { -18708, 10, -4 }, { 8134, 10, -4 }, { 20855, 10, -4 }, { 931, 10, -4 }, { -10815, 10, -4 }, { 11255, 10, -4 }, { 13751, 10, -4 }, { -5506, 10, -4 }, { 1858, 10, -3 }, { 5928, 10, -4 }, { -7195, 10, -4 }, { -187, 10, -4 }, { -8387, 10, -4 }, { -2289, 10, -4 }, { 689, 10, -4 }, { -5987, 10, -4 }, { 3868, 10, -4 }, { -12901, 10, -4 }, { 22388, 10, -4 }, { -19309, 10, -4 }, { 12242, 10, -4 }, { 3499, 10, -4 }, { -22763, 10, -4 }, { -10429, 10, -4 }, { 20109, 10, -4 }, { 979, 10, -3 }, { -18005, 10, -4 }, { 2174, 10, -4 }, { -11715, 10, -4 }, { 21031, 10, -4 }, { 12574, 10, -4 }, { -13634, 10, -4 }, { -9491, 10, -4 }, { 25119, 10, -4 }, { 24199, 10, -4 }, { 4849, 10, -4 }, { 6296, 10, -4 }, { -9299, 10, -4 }, { -1685, 10, -3 }, { 1701, 10, -4 }, { 9526, 10, -4 }, { -3175, 10, -4 }, { -18153, 10, -4 }, { -18894, 10, -4 }, { 14169, 10, -4 }, { 24755, 10, -4 }, { 31499, 10, -4 }, { -27355, 10, -4 }, { -33294, 10, -4 }, { 1125, 10, -3 }, { 18616, 10, -4 }, { 28722, 10, -4 }, { 2063, 10, -3 }, { -28868, 10, -4 }, { 7077, 10, -4 }, { -17658, 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 "0047222F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 900646, 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 { 40614, 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 { "100830 2 18410865390589435889", "10674148 151 18263372546554803948", "10981352 41 13696172708156600937", "11399510 152 17241911800143696953", "12047536 79 14923942341384326591", "12107183 9 18266161843285657707", "12422481 6 17604145909834336117", "13383661 66 12649663638865251152", "14251764 38 18270403909679877797", "14347329 18 18130233738995648665", "14739800 52 18266730462368166051", "14848178 5 8790611364528634349", "14932702 115 17847058896277227465", "15082195 135 17917997161670806175", "15163728 17 18202012057296789479", "15238133 3 18411695500408485106", "15975801 100 17897178931054196996", "16067690 210 18113615707875690089", "16708801 149 18272086038180529145", "20691028 202 17916599618479616193", "20775438 99 11887664096336362644", "21302155 148 18341613746035548245", "21458453 9 18117025280933208505", "21599406 157 12679170606003294673", "22122407 14 18336546135212511657", "23559900 14 18130516231743095694", "249057 25 18339906178781778503", "2748736 6 18341045225831505501", "2838139 119 18129381660391688620", "316301 35 10953457453347852029", "3680242 22 18336827472992900601", "4144715 1 18338244872088036126", "484985 159 9837130418870446444", "5104073 3 17459461320121141155", "57591035 28 17192381952894711101", "8863177 126 12107786311199898159", "9849439 229 18339928117838359391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 1512, 10, -2 }, { 466, 10, -2 }, { 223, 10, -2 }, { 2548, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 1333, 10, -2 }, { -339, 10, -2 }, { 3, 10, -2 }, { -62, 10, -2 }, { -222, 10, -2 }, { -63, 10, -2 }, { -345, 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 { 1214751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3215, 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, 69, 61, 11, 25, 63, 8, 53, 75, 22, 6, 39, 37, 42, 73, 58, 64, 52, 36, 57, 67, 71, 2, 17, 29, 44, 13, 10, 47, 74, 23, 56, 4, 49, 48, 40, 65, 14, 26, 27, 28, 72, 68, 70, 38, 5, 24, 54, 18, 50, 45, 3, 19, 59, 51, 46, 7, 55, 12, 30, 66, 20, 41, 32, 15, 31, 9, 60, 16, 33, 34, 62, 21, 35, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "11 0.27", "13 0.3", "14 0.54", "15 0.12", "16 0.09", "17 -0.15", "18 0.1", "19 0.3", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 -0.15", "24 0.1", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "44 0.37", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.48", "7 0.27", "8 0.27" } }, { 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 { 84, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 4 7 8 9 10 rings", "6 15 16 17 18 20 23 rings", "6 22 24 26 27 28 29 rings", "7 1 6 15 18 21 22 24 rings" } } }, count { heavy-atom 29, 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 2 } } }