PC-Compounds ::= { { id { id cid 19630018 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 20, 27, 16, 24, 9, 16, 34, 6, 14, 24, 42, 28, 29, 10, 11, 14, 12, 13, 12, 30, 13, 31, 32, 33, 19, 16, 17, 18, 21, 35, 22, 36, 37, 38, 39, 21, 22, 40, 41, 24, 25, 26, 28, 43, 29, 44, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 14, rtop 19, rbottom 8, parity opposite, 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, 46, 47, 48, 49 }, conformers { { x { { 93056, 10, -4 }, { 39505, 10, -4 }, { -51167, 10, -4 }, { 3094, 10, -3 }, { -32911, 10, -4 }, { -4622, 10, -3 }, { -9621, 10, -3 }, { -10257, 10, -4 }, { 17206, 10, -4 }, { -5298, 10, -4 }, { -1485, 10, -4 }, { 8434, 10, -4 }, { 12247, 10, -4 }, { -24573, 10, -4 }, { 54915, 10, -4 }, { 41319, 10, -4 }, { 574, 10, -2 }, { 64963, 10, -4 }, { -29482, 10, -4 }, { 80497, 10, -4 }, { 70278, 10, -4 }, { 77841, 10, -4 }, { -69254, 10, -4 }, { -54757, 10, -4 }, { -78307, 10, -4 }, { -73192, 10, -4 }, { 103026, 10, -4 }, { -917, 10, -2 }, { -86813, 10, -4 }, { -11919, 10, -4 }, { -5026, 10, -4 }, { 12158, 10, -4 }, { 18317, 10, -4 }, { 33423, 10, -4 }, { 49881, 10, -4 }, { 63037, 10, -4 }, { -37054, 10, -4 }, { -33772, 10, -4 }, { -21504, 10, -4 }, { 72313, 10, -4 }, { 85301, 10, -4 }, { -49417, 10, -4 }, { -75368, 10, -4 }, { -66414, 10, -4 }, { 112389, 10, -4 }, { 104764, 10, -4 }, { 100678, 10, -4 }, { -99402, 10, -4 }, { -90653, 10, -4 } }, y { { -13282, 10, -4 }, { 20213, 10, -4 }, { -20109, 10, -4 }, { -972, 10, -4 }, { -1007, 10, -4 }, { 134, 10, -3 }, { 394, 10, -4 }, { 6131, 10, -4 }, { 1401, 10, -4 }, { -6756, 10, -4 }, { 16652, 10, -4 }, { -9121, 10, -4 }, { 14287, 10, -4 }, { 8593, 10, -4 }, { 258, 10, -3 }, { 8231, 10, -4 }, { -8603, 10, -4 }, { 8555, 10, -4 }, { 22323, 10, -4 }, { -8051, 10, -4 }, { -13954, 10, -4 }, { 3204, 10, -4 }, { -5654, 10, -4 }, { -8905, 10, -4 }, { -15785, 10, -4 }, { 7391, 10, -4 }, { -6763, 10, -4 }, { -12236, 10, -4 }, { 9903, 10, -4 }, { -15107, 10, -4 }, { 26746, 10, -4 }, { -19211, 10, -4 }, { 2296, 10, -3 }, { -10758, 10, -4 }, { -13283, 10, -4 }, { 17296, 10, -4 }, { 21064, 10, -4 }, { 2775, 10, -3 }, { 28309, 10, -4 }, { -22669, 10, -4 }, { 8275, 10, -4 }, { 10423, 10, -4 }, { -26109, 10, -4 }, { 15601, 10, -4 }, { -12247, 10, -4 }, { 3498, 10, -4 }, { -7242, 10, -4 }, { -19707, 10, -4 }, { 19951, 10, -4 } }, z { { -492, 10, -4 }, { 3044, 10, -4 }, { 6168, 10, -4 }, { -1527, 10, -4 }, { -724, 10, -4 }, { -1017, 10, -4 }, { 1743, 10, -4 }, { -3472, 10, -4 }, { -2176, 10, -4 }, { -5449, 10, -4 }, { -846, 10, -4 }, { -48, 10, -2 }, { -199, 10, -4 }, { -4158, 10, -4 }, { 586, 10, -4 }, { 985, 10, -4 }, { -7212, 10, -4 }, { 8024, 10, -4 }, { -888, 10, -3 }, { -146, 10, -4 }, { -7579, 10, -4 }, { 7656, 10, -4 }, { 2322, 10, -4 }, { 2635, 10, -4 }, { 232, 10, -4 }, { 4132, 10, -4 }, { 7363, 10, -4 }, { 31, 10, -4 }, { 3755, 10, -4 }, { -759, 10, -3 }, { 1047, 10, -4 }, { -6382, 10, -4 }, { 195, 10, -3 }, { -267, 10, -3 }, { -13484, 10, -4 }, { 14182, 10, -4 }, { -16681, 10, -4 }, { -411, 10, -4 }, { -13327, 10, -4 }, { -13742, 10, -4 }, { 13678, 10, -4 }, { -4118, 10, -4 }, { -1259, 10, -4 }, { 6109, 10, -4 }, { 59, 10, -2 }, { 3949, 10, -4 }, { 1805, 10, -3 }, { -1582, 10, -4 }, { 5183, 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 "012B87C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1093439, 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 { 50754, 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 16630527340777613093", "10050765 1 18122908625333551085", "10076449 9 14562528483677029359", "10162869 55 14189567542792969969", "10299344 5 17749107789986911225", "106641 1 17704071802350743422", "10674148 151 18187081767248703585", "10883706 142 14764629707594199252", "11135609 127 9727335945549331298", "11135926 11 18410003339456127223", "11315181 36 11241964881641160903", "11672396 167 12613293341424804464", "12013929 2 18412544289173147737", "12082328 90 13623799528263751055", "12539745 222 18131073688517858473", "12643181 29 18040157344819443499", "13885169 127 18412546488328531929", "14118638 360 16298374726687251561", "14150022 121 17703516498241677817", "14251764 46 17918555726067056706", "14344974 52 12035740829397084430", "15247644 1 17313104154964452363", "15301273 46 18272650147389290201", "15510794 2 18341613694469268262", "155225 1 10375872978464848403", "16067689 302 18271810056846960830", "1754911 235 11314308360579773795", "1818759 1 17385726889246040898", "18335252 98 18413107239342944382", "18643901 69 18040152912117359605", "19301679 30 17274271522364707628", "20105231 36 18202289061972265502", "21150785 3 12829488155665033817", "21267235 1 18408885135771573076", "21315763 28 18342459275114971785", "21362267 313 11023566661226039734", "21792934 111 18130783469119445816", "21792961 116 18337946810274371005", "22224240 67 17560801048169624367", "232437 2 18408886239203563219", "246663 6 18186803577784700200", "249057 3 15430042084150151071", "3178227 256 17847059991440652148", "33684 2 18334575737313515739", "4073 2 18042410299931559811", "439807 62 18261111864368519330", "54039377 194 15936414459973998067", "5758199 1 11167947957181201949", "57828716 8 17918266576960274159", "59521270 166 17603580799718196927", "6126387 218 18131072615508425505", "67123 10 18411700989281691708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55927, 10, -2 }, { 363, 10, -1 }, { 175, 10, -2 }, { 79, 10, -2 }, { 173, 10, -2 }, { 28, 10, -2 }, { 1, 10, -2 }, { -1333, 10, -2 }, { -697, 10, -2 }, { 86, 10, -2 }, { 11, 10, -2 }, { -5, 10, -1 }, { 2, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1208957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3043, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.3", "15 0.09", "16 0.54", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.09", "24 0.54", "25 -0.15", "26 -0.15", "27 0.28", "28 0.16", "29 0.16", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.51", "6 -0.37", "7 -0.62", "8 0.09", "9 0.12" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "6 15 17 18 20 21 22 rings", "6 7 23 25 26 28 29 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }