PC-Compounds ::= { { id { id cid 57756607 }, 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 }, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 12, 15, 27, 17, 28, 7, 20, 26, 11, 21, 10, 24, 23, 9, 10, 14, 18, 16, 12, 13, 19, 20, 23, 15, 29, 17, 17, 30, 24, 31, 22, 32, 33, 22, 25, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 4892, 10, -4 }, { -42286, 10, -4 }, { -58938, 10, -4 }, { 46903, 10, -4 }, { 36642, 10, -4 }, { -21142, 10, -4 }, { 36783, 10, -4 }, { -17734, 10, -4 }, { -3871, 10, -4 }, { -26116, 10, -4 }, { 27577, 10, -4 }, { 13859, 10, -4 }, { 33196, 10, -4 }, { -23271, 10, -4 }, { -37079, 10, -4 }, { -39888, 10, -4 }, { -45394, 10, -4 }, { 1286, 10, -4 }, { 914, 10, -3 }, { 45242, 10, -4 }, { 31683, 10, -4 }, { 18156, 10, -4 }, { 2844, 10, -3 }, { -7702, 10, -4 }, { 41643, 10, -4 }, { 58137, 10, -4 }, { -44587, 10, -4 }, { -65572, 10, -4 }, { -1688, 10, -3 }, { -46559, 10, -4 }, { 1194, 10, -3 }, { -151, 10, -3 }, { 5261, 10, -3 }, { 14597, 10, -4 }, { 19342, 10, -4 }, { -4256, 10, -4 }, { 40338, 10, -4 }, { 51877, 10, -4 }, { 40463, 10, -4 }, { 65334, 10, -4 }, { 62796, 10, -4 }, { 54452, 10, -4 }, { -48784, 10, -4 }, { -35184, 10, -4 }, { -51738, 10, -4 }, { -76283, 10, -4 }, { -64018, 10, -4 }, { -62004, 10, -4 } }, y { { -851, 10, -4 }, { 7011, 10, -4 }, { -1288, 10, -4 }, { -22286, 10, -4 }, { 16894, 10, -4 }, { -12901, 10, -4 }, { -25786, 10, -4 }, { -3776, 10, -4 }, { -4749, 10, -4 }, { -8023, 10, -4 }, { 732, 10, -3 }, { 9205, 10, -4 }, { -5338, 10, -4 }, { 1261, 10, -4 }, { 2117, 10, -4 }, { -7051, 10, -4 }, { -2043, 10, -4 }, { -9773, 10, -4 }, { 21722, 10, -4 }, { -10126, 10, -4 }, { 2893, 10, -3 }, { 31828, 10, -4 }, { -15394, 10, -4 }, { -13678, 10, -4 }, { 3954, 10, -3 }, { -31186, 10, -4 }, { 21078, 10, -4 }, { -12658, 10, -4 }, { 4544, 10, -4 }, { -10258, 10, -4 }, { -10792, 10, -4 }, { 2381, 10, -3 }, { -6068, 10, -4 }, { 4164, 10, -3 }, { -15684, 10, -4 }, { -17709, 10, -4 }, { 42899, 10, -4 }, { 35795, 10, -4 }, { 48097, 10, -4 }, { -26714, 10, -4 }, { -32744, 10, -4 }, { -4064, 10, -3 }, { 23412, 10, -4 }, { 26556, 10, -4 }, { 24169, 10, -4 }, { -105, 10, -2 }, { -21439, 10, -4 }, { -14676, 10, -4 } }, z { { -4495, 10, -4 }, { -21604, 10, -4 }, { -967, 10, -4 }, { -7089, 10, -4 }, { 1136, 10, -4 }, { 25447, 10, -4 }, { -15211, 10, -4 }, { 3405, 10, -4 }, { 5212, 10, -4 }, { 13926, 10, -4 }, { -1851, 10, -4 }, { -1361, 10, -4 }, { -5683, 10, -4 }, { -8487, 10, -4 }, { -10018, 10, -4 }, { 12127, 10, -4 }, { 305, 10, -4 }, { 17072, 10, -4 }, { 2435, 10, -4 }, { -1138, 10, -4 }, { 4785, 10, -4 }, { 5583, 10, -4 }, { -14311, 10, -4 }, { 26789, 10, -4 }, { 8091, 10, -4 }, { -5393, 10, -4 }, { -22252, 10, -4 }, { -6456, 10, -4 }, { -16659, 10, -4 }, { 20117, 10, -4 }, { 18801, 10, -4 }, { 29, 10, -2 }, { 5671, 10, -4 }, { 8537, 10, -4 }, { -20136, 10, -4 }, { 36255, 10, -4 }, { 18427, 10, -4 }, { 7026, 10, -4 }, { 1367, 10, -4 }, { 1507, 10, -4 }, { -15155, 10, -4 }, { -1334, 10, -4 }, { -32075, 10, -4 }, { -21066, 10, -4 }, { -14563, 10, -4 }, { -6881, 10, -4 }, { -108, 10, -4 }, { -16605, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03714BBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056228, 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 { 50787, 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 { "10411042 1 18198627640790573590", "10670039 82 16515686589725289119", "12166972 35 17775286036890263634", "12236239 1 16988573397962561026", "12342043 65 17898320348255724315", "12363563 72 18268446646096939262", "12403259 415 18040149622198946733", "12553582 1 18128562400350462910", "12788726 201 17902230014720908170", "13134695 92 18343026592586130444", "13533116 47 18202004360446012217", "13544592 145 18113341907429900370", "13617811 41 16588020230544629383", "13782708 43 18260835916746083179", "13911987 19 18265923327041054414", "140371 6 18189906485467124908", "14251757 17 18333730217145864873", "14347329 18 16732988582986033909", "17349148 13 17203335493788993278", "1813 80 17702401567279687094", "18222031 100 17988656142801466878", "20511986 3 17060336292877418665", "20645477 70 18341614832419187406", "20832881 197 18263370209100271746", "21033648 29 17821722858375545237", "21065201 7 17385730230720125523", "21279426 13 18188482463247361421", "2132832 1 17703515398186107208", "21781051 124 16298680451313021491", "221357 26 18335136475749260941", "22182313 1 18114470070736996456", "22393880 68 18114731647721185437", "23536364 44 18117559522306942197", "23559900 14 17894641382612409462", "23569914 152 17473789885983846359", "244849 19 18188781659343382314", "3004659 81 17132124545215913895", "3298306 158 17967816002918162667", "4015057 19 18413110571456753643", "46194498 28 18412259558262950535", "495365 180 18199744916049807480", "508706 21 17675923201437650333", "513532 50 18337659897826547690", "57035037 87 16771799101642754672", "57527295 17 18115587028617309387", "59682541 52 18341888610972759621", "6004065 56 18413388735604977322", "613672 6 18197222456161616718", "7399639 24 17617386520291382842", "7471813 234 17775005657109043376", "9658208 31 17675927616532149267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 129, 10, -1 }, { 352, 10, -2 }, { 195, 10, -2 }, { 78, 10, -1 }, { 242, 10, -2 }, { -53, 10, -2 }, { -407, 10, -2 }, { 5, 10, 0 }, { -732, 10, -2 }, { 1, 10, -2 }, { 187, 10, -2 }, { -58, 10, -2 }, { 36, 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 { 1192106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2918, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 23, 24, 43, 42, 52, 29, 25, 41, 54, 51, 48, 46, 49, 39, 18, 22, 21, 17, 40, 12, 15, 13, 38, 45, 36, 27, 55, 30, 47, 31, 33, 57, 53, 50, 10, 19, 11, 59, 26, 34, 44, 14, 58, 8, 28, 7, 35, 2, 32, 9, 20, 16, 3, 37, 6, 4, 5 } } } } }, 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 -0.17", "10 0.31", "11 0.36", "12 0.08", "13 -0.05", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.3", "21 0.17", "22 -0.15", "23 0.14", "24 0.16", "25 0.14", "26 0.26", "27 0.28", "28 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.31", "5 -0.62", "6 -0.62", "7 -0.71", "9 0.08" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 7 13 20 23 rings", "6 5 11 12 19 21 22 rings", "6 6 8 9 10 18 24 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 28, 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 } } }