PC-Compounds ::= { { id { id cid 3282696 }, 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 }, element { f, o, n, 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, h, 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, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 13, 7, 8, 11, 5, 15, 24, 41, 24, 27, 9, 13, 10, 12, 10, 14, 15, 16, 29, 17, 30, 18, 31, 32, 33, 34, 17, 35, 36, 19, 20, 21, 37, 22, 38, 23, 39, 23, 40, 25, 26, 42, 28, 43, 28, 44, 45 }, order { single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 15, rtop 10, rbottom 34, parity any, type planar } }, 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 }, conformers { { x { { 68357, 10, -4 }, { 35435, 10, -4 }, { 10093, 10, -4 }, { -28684, 10, -4 }, { -39601, 10, -4 }, { -62686, 10, -4 }, { 16592, 10, -4 }, { -3318, 10, -4 }, { 742, 10, -3 }, { -5142, 10, -4 }, { 15369, 10, -4 }, { -11882, 10, -4 }, { 30576, 10, -4 }, { 10166, 10, -4 }, { -17671, 10, -4 }, { 7257, 10, -4 }, { -6815, 10, -4 }, { 40704, 10, -4 }, { 3632, 10, -3 }, { 53951, 10, -4 }, { 45759, 10, -4 }, { 63391, 10, -4 }, { 59295, 10, -4 }, { -52075, 10, -4 }, { -53997, 10, -4 }, { -66652, 10, -4 }, { -74839, 10, -4 }, { -77325, 10, -4 }, { 25925, 10, -4 }, { -22417, 10, -4 }, { 20441, 10, -4 }, { 3501, 10, -4 }, { 8575, 10, -4 }, { -17597, 10, -4 }, { 10897, 10, -4 }, { -13153, 10, -4 }, { 25905, 10, -4 }, { 57435, 10, -4 }, { 42579, 10, -4 }, { 73932, 10, -4 }, { -38652, 10, -4 }, { -45831, 10, -4 }, { -68198, 10, -4 }, { -82825, 10, -4 }, { -87275, 10, -4 } }, y { { 1536, 10, -3 }, { -5772, 10, -4 }, { -13208, 10, -4 }, { 4677, 10, -4 }, { 12706, 10, -4 }, { 17764, 10, -4 }, { -2443, 10, -4 }, { -9883, 10, -4 }, { 7667, 10, -4 }, { 2988, 10, -4 }, { -25599, 10, -4 }, { -19747, 10, -4 }, { -2142, 10, -4 }, { 21001, 10, -4 }, { 10018, 10, -4 }, { -34859, 10, -4 }, { -31719, 10, -4 }, { 255, 10, -3 }, { 6602, 10, -4 }, { 2605, 10, -4 }, { 10975, 10, -4 }, { 6979, 10, -4 }, { 11165, 10, -4 }, { 9046, 10, -4 }, { -3818, 10, -4 }, { -7696, 10, -4 }, { 13641, 10, -4 }, { 1142, 10, -4 }, { -27404, 10, -4 }, { -17861, 10, -4 }, { 21937, 10, -4 }, { 2297, 10, -3 }, { 28806, 10, -4 }, { 20319, 10, -4 }, { -44615, 10, -4 }, { -39371, 10, -4 }, { 66, 10, -2 }, { -586, 10, -4 }, { 14232, 10, -4 }, { 7129, 10, -4 }, { 22039, 10, -4 }, { -10903, 10, -4 }, { -17585, 10, -4 }, { 20901, 10, -4 }, { -1666, 10, -4 } }, z { { -24153, 10, -4 }, { 23944, 10, -4 }, { 4268, 10, -4 }, { 2718, 10, -4 }, { 3466, 10, -4 }, { 447, 10, -4 }, { 9865, 10, -4 }, { 2615, 10, -4 }, { 1177, 10, -3 }, { 7201, 10, -4 }, { 622, 10, -4 }, { -3081, 10, -4 }, { 13046, 10, -4 }, { 17551, 10, -4 }, { 7191, 10, -4 }, { -4741, 10, -4 }, { -6604, 10, -4 }, { 3072, 10, -4 }, { -9303, 10, -4 }, { 6724, 10, -4 }, { -18596, 10, -4 }, { -2567, 10, -4 }, { -15228, 10, -4 }, { -671, 10, -4 }, { -6126, 10, -4 }, { -10388, 10, -4 }, { -3803, 10, -4 }, { -9239, 10, -4 }, { 2242, 10, -4 }, { -4658, 10, -4 }, { 21195, 10, -4 }, { 26014, 10, -4 }, { 10037, 10, -4 }, { 11194, 10, -4 }, { -7721, 10, -4 }, { -10955, 10, -4 }, { -12312, 10, -4 }, { 16494, 10, -4 }, { -28456, 10, -4 }, { 48, 10, -4 }, { 7322, 10, -4 }, { -7133, 10, -4 }, { -14598, 10, -4 }, { -2689, 10, -4 }, { -12496, 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 "0032170800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832356, 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 { 45773, 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 { "10693767 8 17560802065702665310", "10906281 52 18262528005106081881", "11297750 10 12686745063964881904", "11719270 70 18270667676543675315", "11991303 11 18187081810352136223", "12236239 1 18040998479651119498", "12522641 126 18338518517693080110", "13257819 37 18342183283988799678", "13383665 225 18191878834056473405", "13540713 4 17771619337367826322", "13540713 5 17770510732993539443", "13617811 41 18412824676869595848", "13685833 64 15052016762126878701", "13782708 43 11887660789665263677", "13968360 50 18409446947247775250", "14767858 380 18342455945998210045", "14840074 17 18040715883303011669", "15131766 46 16589725667542288436", "15183329 4 16415765215050220007", "15301273 46 12540690406118151968", "15352257 5 14836115590109362397", "15629462 23 15841287990482382171", "15961568 22 17821730499133025509", "17492 54 18410579487041578504", "18335252 114 17967252001356565108", "18681886 176 18341884238801963025", "19841028 212 13326309035223972732", "20105231 36 17703795842988053119", "20157964 124 17095521777705807952", "20505436 4 17895194446184508274", "20771845 171 18261675878783084234", "21344244 181 16774082881619441166", "21344244 246 17916313732329159390", "21360443 126 18408038529325388223", "21781051 124 18413111675179647651", "22122407 14 17095538304482130540", "23569917 315 18342740672145007014", "23569943 247 16485589614878091462", "23576562 1 18191310587632480909", "27425 322 17749963271002029502", "2838139 119 17530682125812541437", "3103668 31 18053660558652829495", "33382 64 13901913288789676692", "3472631 163 18335990873830974228", "4058900 60 18334862688711704555", "4073 2 11022662914218190583", "4325135 7 18040992926105483397", "439807 62 12319738077355551703", "45377200 153 15912746411587642503", "465052 167 13039190303713589280", "484989 97 18198346354354658531", "5486654 2 18343860018315617611", "57359948 33 18117552930460772789", "57527306 92 16950281840795964052", "58260988 647 15195298512246929742", "59755656 215 17561362872772782423", "9658208 31 17988065807292878674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54316, 10, -2 }, { 1884, 10, -2 }, { 263, 10, -2 }, { 161, 10, -2 }, { 2284, 10, -2 }, { 278, 10, -2 }, { -23, 10, -2 }, { -1049, 10, -2 }, { -1014, 10, -2 }, { 33, 10, -2 }, { -17, 10, -2 }, { -298, 10, -2 }, { -64, 10, -2 }, { -155, 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 { 1204121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2923, 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 { 2, 31, 45, 72, 57, 68, 74, 11, 43, 41, 76, 60, 65, 59, 25, 67, 29, 37, 71, 33, 69, 61, 58, 56, 70, 38, 62, 36, 26, 53, 30, 55, 54, 79, 3, 73, 17, 66, 42, 16, 64, 35, 47, 18, 63, 48, 22, 19, 40, 51, 32, 4, 75, 50, 21, 7, 46, 78, 1, 52, 6, 12, 24, 10, 14, 39, 8, 28, 34, 77, 5, 15, 44, 49, 20, 23, 9, 13, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.09", "11 -0.18", "12 -0.11", "13 0.57", "14 0.18", "15 0.48", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 0.41", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 0.15", "3 0.33", "30 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.49", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.46", "6 -0.62", "7 -0.24", "8 -0.2", "9 -0.18" } }, { 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 { 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 { "9", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 18 19 20 21 22 23 rings", "6 3 8 11 12 16 17 rings", "6 6 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }