PC-Compounds ::= { { id { id cid 24982775 }, 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 }, element { s, s, o, o, o, 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, 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, 1, 1, 2, 2, 2, 2, 5, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 3, 4, 9, 18, 6, 7, 25, 30, 23, 11, 16, 17, 16, 23, 24, 44, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 18, 19, 20, 22, 41, 21, 42, 22, 23, 43, 26, 27, 28, 29, 28, 45, 29, 46, 47, 48, 49, 50, 51 }, order { double, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -37451, 10, -4 }, { 79526, 10, -4 }, { -36226, 10, -4 }, { -34697, 10, -4 }, { 13966, 10, -4 }, { 83285, 10, -4 }, { 84544, 10, -4 }, { -44361, 10, -4 }, { -52081, 10, -4 }, { 20091, 10, -4 }, { -48361, 10, -4 }, { -52846, 10, -4 }, { -67232, 10, -4 }, { -69962, 10, -4 }, { -68468, 10, -4 }, { -53934, 10, -4 }, { -3061, 10, -3 }, { -25993, 10, -4 }, { -2078, 10, -3 }, { -12521, 10, -4 }, { -3116, 10, -4 }, { -7245, 10, -4 }, { 10929, 10, -4 }, { 34236, 10, -4 }, { 62092, 10, -4 }, { 40711, 10, -4 }, { 41688, 10, -4 }, { 5464, 10, -3 }, { 55616, 10, -4 }, { 84561, 10, -4 }, { -4035, 10, -3 }, { -56421, 10, -4 }, { -46083, 10, -4 }, { -52255, 10, -4 }, { -69617, 10, -4 }, { -7409, 10, -3 }, { -63471, 10, -4 }, { -80288, 10, -4 }, { -74483, 10, -4 }, { -7233, 10, -3 }, { -23358, 10, -4 }, { -9484, 10, -4 }, { -393, 10, -4 }, { 16474, 10, -4 }, { 35643, 10, -4 }, { 36769, 10, -4 }, { 59486, 10, -4 }, { 61226, 10, -4 }, { 95468, 10, -4 }, { 81105, 10, -4 }, { 80307, 10, -4 } }, y { { -22887, 10, -4 }, { 2593, 10, -4 }, { -28131, 10, -4 }, { -31331, 10, -4 }, { -16195, 10, -4 }, { -5607, 10, -4 }, { 16224, 10, -4 }, { 6349, 10, -4 }, { -16224, 10, -4 }, { 3627, 10, -4 }, { 19898, 10, -4 }, { 28162, 10, -4 }, { 25264, 10, -4 }, { 10737, 10, -4 }, { 943, 10, -4 }, { -3455, 10, -4 }, { 3635, 10, -4 }, { -9543, 10, -4 }, { 13661, 10, -4 }, { -12792, 10, -4 }, { -2622, 10, -4 }, { 10603, 10, -4 }, { -5769, 10, -4 }, { 338, 10, -3 }, { 2895, 10, -4 }, { -7257, 10, -4 }, { 13774, 10, -4 }, { -7499, 10, -4 }, { 1353, 10, -3 }, { -5962, 10, -4 }, { 25072, 10, -4 }, { 19316, 10, -4 }, { 26672, 10, -4 }, { 38784, 10, -4 }, { 31672, 10, -4 }, { 28217, 10, -4 }, { 7851, 10, -4 }, { 10173, 10, -4 }, { -7972, 10, -4 }, { 5041, 10, -4 }, { 24213, 10, -4 }, { -23202, 10, -4 }, { 18963, 10, -4 }, { 11619, 10, -4 }, { -15661, 10, -4 }, { 22115, 10, -4 }, { -15911, 10, -4 }, { 21695, 10, -4 }, { -6537, 10, -4 }, { -362, 10, -4 }, { -16015, 10, -4 } }, z { { 2588, 10, -4 }, { -1311, 10, -4 }, { 16065, 10, -4 }, { -8895, 10, -4 }, { -9212, 10, -4 }, { -12739, 10, -4 }, { -233, 10, -4 }, { 481, 10, -3 }, { 685, 10, -4 }, { 1747, 10, -4 }, { 8908, 10, -4 }, { -312, 10, -3 }, { -7417, 10, -4 }, { -11313, 10, -4 }, { 303, 10, -4 }, { 211, 10, -3 }, { 2931, 10, -4 }, { 1671, 10, -4 }, { 187, 10, -3 }, { -294, 10, -4 }, { -1144, 10, -4 }, { -99, 10, -4 }, { -3187, 10, -4 }, { 102, 10, -3 }, { -411, 10, -4 }, { -5265, 10, -4 }, { 659, 10, -3 }, { -598, 10, -3 }, { 5875, 10, -4 }, { 13447, 10, -4 }, { 14303, 10, -4 }, { 16332, 10, -4 }, { -11622, 10, -4 }, { -447, 10, -4 }, { -15996, 10, -4 }, { 624, 10, -4 }, { -19669, 10, -4 }, { -14973, 10, -4 }, { -19, 10, -2 }, { 969, 10, -3 }, { 2212, 10, -4 }, { -1052, 10, -4 }, { -1187, 10, -4 }, { 6879, 10, -4 }, { -9787, 10, -4 }, { 11528, 10, -4 }, { -10856, 10, -4 }, { 10334, 10, -4 }, { 13476, 10, -4 }, { 22157, 10, -4 }, { 1335, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017D34F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758094, 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 { 55886, 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 18334014994830989992", "100830 39 18411136918231575593", "10299344 5 18040152921108129698", "10319926 262 18341884225974661442", "10411042 1 17977386363735042115", "10666366 153 18202572748845979950", "10669705 176 18412829066789714236", "10835480 77 18342739568321444541", "11135926 11 18186791470346525431", "11315181 36 18059860579871153577", "11524674 6 16845293864599478446", "11719270 70 17988925553473726798", "12539745 222 16660649613948393731", "12616971 3 16877951559109663822", "13811026 1 18344144804459126704", "13885169 127 18410293609976544608", "14251764 18 18335138687852343672", "14856354 85 15791737421208435795", "14933364 13 18342460361525309440", "15021287 119 17167869672862610901", "15131766 46 15432604032538076311", "15142383 8 18410572873820642276", "15183329 4 18343584014789840192", "15461852 350 17917989503475189613", "16989713 51 17559388269975172527", "17093844 174 18410855481671648363", "21033648 29 18129930282772118912", "21150785 3 13470683754871300304", "21236236 1 18413108368776606433", "21792961 116 17703515407334885456", "23522609 53 17896061922172664476", "23559900 14 18201150061966712113", "23569943 247 12749869169351862532", "249057 3 18334858329261597261", "335352 9 18411134749815962085", "4073 2 18260271888792579642", "44389302 135 18188195513844290754", "44802255 64 17385991864040192183", "4625314 4 18408606972768347364", "5028188 123 18187936110134158182", "54039377 194 11455595618225092581", "58260988 114 15430898638880311459", "59755656 215 18341898446331946150", "6009941 240 18187648020237852923", "6086070 43 16988550338262225522", "9831232 110 18272663333751701742", "99344 41 18409446973576533890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5808, 10, -1 }, { 2583, 10, -2 }, { 259, 10, -2 }, { 98, 10, -2 }, { 39, 10, 0 }, { 58, 10, -2 }, { -6, 10, -2 }, { -796, 10, -2 }, { 12, 10, -1 }, { -52, 10, -1 }, { -5, 10, -2 }, { 23, 10, -2 }, { 18, 10, -2 }, { 113, 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 { 1233431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 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 { 1, 14, 25, 9, 13, 10, 15, 18, 8, 7, 22, 2, 16, 21, 19, 12, 24, 4, 23, 3, 26, 17, 6, 20, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.5", "10 -0.55", "11 0.37", "15 0.06", "16 0.44", "17 0.1", "18 -0.01", "19 -0.15", "2 1.2", "20 -0.15", "21 0.09", "22 -0.15", "23 0.54", "24 0.12", "25 -0.01", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.11", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.52", "9 -0.64" } }, { 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 { "11", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 1 8 9 16 17 18 rings", "6 17 18 19 20 21 22 rings", "6 24 25 26 27 28 29 rings", "7 8 11 12 13 14 15 16 rings" } } }, count { heavy-atom 30, 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 } } }