PC-Compounds ::= { { id { id cid 53301897 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 11, 14, 31, 35, 36, 9, 11, 12, 8, 11, 14, 31, 32, 59, 13, 37, 38, 10, 17, 14, 18, 16, 39, 40, 15, 41, 42, 21, 22, 23, 24, 19, 43, 20, 44, 20, 45, 46, 26, 47, 27, 48, 28, 49, 29, 50, 26, 27, 31, 51, 52, 30, 53, 30, 54, 34, 33, 55, 56, 35, 57, 58, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -10448, 10, -4 }, { -44201, 10, -4 }, { 30931, 10, -4 }, { 67932, 10, -4 }, { -26536, 10, -4 }, { -27348, 10, -4 }, { 41031, 10, -4 }, { -21748, 10, -4 }, { -38332, 10, -4 }, { -44479, 10, -4 }, { -20723, 10, -4 }, { -20246, 10, -4 }, { -14167, 10, -4 }, { -3882, 10, -3 }, { -2394, 10, -4 }, { -8009, 10, -4 }, { -44109, 10, -4 }, { -56084, 10, -4 }, { -55662, 10, -4 }, { -61651, 10, -4 }, { 10172, 10, -4 }, { -4081, 10, -4 }, { 4368, 10, -4 }, { -9021, 10, -4 }, { 19364, 10, -4 }, { 2105, 10, -3 }, { 6798, 10, -4 }, { 15732, 10, -4 }, { 2343, 10, -4 }, { 14721, 10, -4 }, { 30709, 10, -4 }, { 52836, 10, -4 }, { 65665, 10, -4 }, { 26875, 10, -4 }, { 67579, 10, -4 }, { 69951, 10, -4 }, { -15241, 10, -4 }, { -3004, 10, -3 }, { -17207, 10, -4 }, { -26968, 10, -4 }, { -1065, 10, -3 }, { -2083, 10, -3 }, { -39977, 10, -4 }, { -60928, 10, -4 }, { -59933, 10, -4 }, { -70621, 10, -4 }, { 11612, 10, -4 }, { -13803, 10, -4 }, { 5329, 10, -4 }, { -18511, 10, -4 }, { 30714, 10, -4 }, { 5264, 10, -4 }, { 25311, 10, -4 }, { 1448, 10, -4 }, { 52852, 10, -4 }, { 5217, 10, -3 }, { 65669, 10, -4 }, { 74117, 10, -4 }, { 3991, 10, -3 }, { 27342, 10, -4 }, { 26696, 10, -4 }, { 36064, 10, -4 }, { 59535, 10, -4 }, { 77084, 10, -4 }, { 61758, 10, -4 }, { 79518, 10, -4 }, { 70134, 10, -4 } }, y { { 7207, 10, -4 }, { 26435, 10, -4 }, { -1617, 10, -4 }, { -937, 10, -4 }, { -6543, 10, -4 }, { 17114, 10, -4 }, { 226, 10, -3 }, { 30312, 10, -4 }, { -8009, 10, -4 }, { 3242, 10, -4 }, { 5988, 10, -4 }, { -18519, 10, -4 }, { 36112, 10, -4 }, { 16626, 10, -4 }, { 27644, 10, -4 }, { -22542, 10, -4 }, { -20586, 10, -4 }, { 2024, 10, -4 }, { -21819, 10, -4 }, { -10514, 10, -4 }, { 29914, 10, -4 }, { 17545, 10, -4 }, { -23186, 10, -4 }, { -25666, 10, -4 }, { 11985, 10, -4 }, { 22084, 10, -4 }, { 9716, 10, -4 }, { -26954, 10, -4 }, { -29434, 10, -4 }, { -30076, 10, -4 }, { 3818, 10, -4 }, { -5724, 10, -4 }, { 2442, 10, -4 }, { -34111, 10, -4 }, { 912, 10, -3 }, { 4649, 10, -4 }, { 29976, 10, -4 }, { 37055, 10, -4 }, { -15853, 10, -4 }, { -26974, 10, -4 }, { 46195, 10, -4 }, { 37452, 10, -4 }, { -29912, 10, -4 }, { 10737, 10, -4 }, { -31635, 10, -4 }, { -11452, 10, -4 }, { 37779, 10, -4 }, { 15679, 10, -4 }, { -20787, 10, -4 }, { -25315, 10, -4 }, { 24375, 10, -4 }, { 1871, 10, -4 }, { -2741, 10, -3 }, { -31857, 10, -4 }, { -13712, 10, -4 }, { -10505, 10, -4 }, { 10141, 10, -4 }, { -4267, 10, -4 }, { 5955, 10, -4 }, { -28854, 10, -4 }, { -44893, 10, -4 }, { -31782, 10, -4 }, { 1626, 10, -3 }, { 14584, 10, -4 }, { 11437, 10, -4 }, { 9943, 10, -4 }, { -3501, 10, -4 } }, z { { -21461, 10, -4 }, { 4071, 10, -4 }, { 2714, 10, -3 }, { -1537, 10, -3 }, { -12089, 10, -4 }, { -906, 10, -3 }, { 6629, 10, -4 }, { -11864, 10, -4 }, { -4215, 10, -4 }, { 1301, 10, -4 }, { -14695, 10, -4 }, { -17661, 10, -4 }, { 51, 10, -4 }, { -1015, 10, -4 }, { 4222, 10, -4 }, { -9949, 10, -4 }, { -1719, 10, -4 }, { 9104, 10, -4 }, { 6046, 10, -4 }, { 11457, 10, -4 }, { -1391, 10, -4 }, { 13696, 10, -4 }, { -1635, 10, -3 }, { 3608, 10, -4 }, { 1194, 10, -3 }, { 2468, 10, -4 }, { 17554, 10, -4 }, { -9194, 10, -4 }, { 10763, 10, -4 }, { 4363, 10, -4 }, { 15954, 10, -4 }, { 9035, 10, -4 }, { 8233, 10, -4 }, { 12009, 10, -4 }, { -5332, 10, -4 }, { -28281, 10, -4 }, { -20673, 10, -4 }, { -14343, 10, -4 }, { -27884, 10, -4 }, { -19188, 10, -4 }, { -2488, 10, -4 }, { 8661, 10, -4 }, { -5373, 10, -4 }, { 13433, 10, -4 }, { 7889, 10, -4 }, { 17503, 10, -4 }, { -8751, 10, -4 }, { 18177, 10, -4 }, { -26905, 10, -4 }, { 8845, 10, -4 }, { -193, 10, -3 }, { 24919, 10, -4 }, { -14307, 10, -4 }, { 2132, 10, -3 }, { 1545, 10, -4 }, { 18863, 10, -4 }, { 16037, 10, -4 }, { 10182, 10, -4 }, { -2751, 10, -4 }, { 21598, 10, -4 }, { 13897, 10, -4 }, { 6539, 10, -4 }, { -7416, 10, -4 }, { -5322, 10, -4 }, { -30842, 10, -4 }, { -2872, 10, -3 }, { -35566, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032D52890000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 924965, 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 { 45698, 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 { "10290309 65 18269274573615180247", "10674148 151 17203335481779447040", "11578080 2 17460295691318420727", "12422481 6 17913174643199662194", "13111901 137 18270419234455480462", "13402501 40 18343018899919661306", "14117953 113 18341883139717408431", "14840074 17 18342740684875648808", "15064986 96 17846223198936761887", "15274700 242 18116968089011174768", "16112460 7 18201440354242399352", "19319366 153 17461993564288236304", "20721686 56 18268698420868499699", "21796203 349 18046377307503755113", "27425 322 17170677661945420265", "35225 105 16979861104833385619", "392239 28 18334579066435923115", "44880168 125 17632577167051208206", "469060 322 18187658971987797533", "5265222 85 18270682095065152140", "5776283 40 18265345087283458228", "9896288 288 17987525814367143633" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70244, 10, -2 }, { 1412, 10, -2 }, { 44, 10, -1 }, { 201, 10, -2 }, { 1449, 10, -2 }, { 3, 10, -2 }, { 48, 10, -2 }, { 47, 10, -2 }, { 139, 10, -2 }, { -169, 10, -2 }, { -5, 10, -2 }, { 224, 10, -2 }, { 2, 10, -1 }, { -8, 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 { 1508518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3857, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 66, 72, 96, 69, 15, 24, 30, 38, 74, 20, 88, 37, 67, 45, 79, 57, 56, 18, 42, 9, 78, 84, 87, 63, 92, 86, 13, 81, 68, 94, 35, 11, 36, 59, 14, 65, 89, 41, 26, 76, 4, 25, 28, 8, 48, 39, 90, 49, 29, 71, 52, 77, 62, 82, 1, 47, 34, 95, 55, 85, 75, 61, 6, 50, 64, 46, 58, 44, 16, 54, 83, 5, 22, 27, 40, 70, 32, 23, 53, 43, 73, 31, 12, 51, 91, 7, 21, 80, 17, 60, 33, 3, 19, 93, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.14", "14 0.54", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.14", "31 0.54", "32 0.3", "34 0.14", "35 0.28", "36 0.28", "4 -0.56", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "59 0.37", "6 -0.42", "7 -0.73", "8 0.3", "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 { 11, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 15 21 22 25 26 27 rings", "6 16 23 24 28 29 30 rings", "6 5 6 9 10 11 14 rings", "6 9 10 17 18 19 20 rings" } } }, count { heavy-atom 36, 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 5 } } }