PC-Compounds ::= { { id { id cid 60367312 }, 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 }, element { s, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33 }, aid2 { 13, 17, 32, 12, 22, 8, 12, 13, 10, 13, 38, 20, 22, 46, 11, 34, 35, 10, 12, 16, 14, 17, 36, 37, 15, 39, 18, 22, 18, 40, 41, 42, 43, 20, 21, 24, 25, 23, 44, 45, 28, 29, 26, 47, 27, 48, 27, 49, 50, 30, 51, 31, 52, 33, 53, 33, 54, 55, 56, 57, 58 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 37859, 10, -4 }, { 88633, 10, -4 }, { 44286, 10, -4 }, { -19731, 10, -4 }, { 41591, 10, -4 }, { 205, 10, -2 }, { -25591, 10, -4 }, { 55368, 10, -4 }, { 23408, 10, -4 }, { 15388, 10, -4 }, { 65554, 10, -4 }, { 3734, 10, -3 }, { 33387, 10, -4 }, { 2177, 10, -4 }, { -2981, 10, -4 }, { 18234, 10, -4 }, { 79903, 10, -4 }, { 5037, 10, -4 }, { -46651, 10, -4 }, { -39356, 10, -4 }, { -40215, 10, -4 }, { -16724, 10, -4 }, { -40818, 10, -4 }, { -60198, 10, -4 }, { -4561, 10, -3 }, { -66453, 10, -4 }, { -5916, 10, -3 }, { -52579, 10, -4 }, { -29613, 10, -4 }, { -53132, 10, -4 }, { -30165, 10, -4 }, { 10224, 10, -3 }, { -41925, 10, -4 }, { 57408, 10, -4 }, { 56788, 10, -4 }, { 64683, 10, -4 }, { 634, 10, -2 }, { 14348, 10, -4 }, { -3635, 10, -4 }, { 24282, 10, -4 }, { 81101, 10, -4 }, { 82381, 10, -4 }, { 1187, 10, -4 }, { -45277, 10, -4 }, { -29941, 10, -4 }, { -21889, 10, -4 }, { -66031, 10, -4 }, { -40728, 10, -4 }, { -77002, 10, -4 }, { -64047, 10, -4 }, { -61375, 10, -4 }, { -20299, 10, -4 }, { -62283, 10, -4 }, { -21426, 10, -4 }, { 103983, 10, -4 }, { 105049, 10, -4 }, { 108465, 10, -4 }, { -4235, 10, -3 } }, y { { -23631, 10, -4 }, { 3442, 10, -4 }, { 873, 10, -3 }, { 33069, 10, -4 }, { -621, 10, -3 }, { -6873, 10, -4 }, { 12211, 10, -4 }, { -11128, 10, -4 }, { 8422, 10, -4 }, { 2949, 10, -4 }, { -13, 10, -2 }, { 3764, 10, -4 }, { -11743, 10, -4 }, { 7221, 10, -4 }, { 17028, 10, -4 }, { 1826, 10, -3 }, { -6256, 10, -4 }, { 22537, 10, -4 }, { 3503, 10, -4 }, { 13808, 10, -4 }, { -9534, 10, -4 }, { 2151, 10, -3 }, { -1979, 10, -3 }, { 5269, 10, -4 }, { 25879, 10, -4 }, { 1734, 10, -3 }, { 27647, 10, -4 }, { -2694, 10, -3 }, { -22086, 10, -4 }, { -36389, 10, -4 }, { -31532, 10, -4 }, { -491, 10, -4 }, { -38684, 10, -4 }, { -12353, 10, -4 }, { -21047, 10, -4 }, { 8463, 10, -4 }, { 664, 10, -4 }, { -1065, 10, -3 }, { 2991, 10, -4 }, { 22695, 10, -4 }, { -15777, 10, -4 }, { -7745, 10, -4 }, { 30152, 10, -4 }, { -13821, 10, -4 }, { -827, 10, -3 }, { 3023, 10, -4 }, { -2635, 10, -4 }, { 34319, 10, -4 }, { 18717, 10, -4 }, { 37036, 10, -4 }, { -25317, 10, -4 }, { -16778, 10, -4 }, { -41969, 10, -4 }, { -3335, 10, -3 }, { -9887, 10, -4 }, { -1547, 10, -4 }, { 7285, 10, -4 }, { -46049, 10, -4 } }, z { { 20559, 10, -4 }, { 8146, 10, -4 }, { -18551, 10, -4 }, { -7032, 10, -4 }, { -643, 10, -4 }, { 10202, 10, -4 }, { 1979, 10, -4 }, { -1782, 10, -4 }, { -8248, 10, -4 }, { 1693, 10, -4 }, { 3839, 10, -4 }, { -971, 10, -3 }, { 9459, 10, -4 }, { 3254, 10, -4 }, { -5213, 10, -4 }, { -16748, 10, -4 }, { 2509, 10, -4 }, { -152, 10, -2 }, { 10841, 10, -4 }, { 4912, 10, -4 }, { 14291, 10, -4 }, { -3632, 10, -4 }, { 3166, 10, -4 }, { 1365, 10, -3 }, { 1791, 10, -4 }, { 10528, 10, -4 }, { 4599, 10, -4 }, { 9, 10, -2 }, { -4814, 10, -4 }, { -9348, 10, -4 }, { -15062, 10, -4 }, { 6992, 10, -4 }, { -17329, 10, -4 }, { -12505, 10, -4 }, { 2549, 10, -4 }, { -1088, 10, -4 }, { 14422, 10, -4 }, { 17354, 10, -4 }, { 11403, 10, -4 }, { -24609, 10, -4 }, { 781, 10, -3 }, { -8065, 10, -4 }, { -21935, 10, -4 }, { 23072, 10, -4 }, { 17917, 10, -4 }, { 3978, 10, -4 }, { 18299, 10, -4 }, { -2852, 10, -4 }, { 12718, 10, -4 }, { 2163, 10, -4 }, { 7066, 10, -4 }, { -3126, 10, -4 }, { -11103, 10, -4 }, { -2125, 10, -3 }, { 12324, 10, -4 }, { -3531, 10, -4 }, { 115, 10, -2 }, { -253, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039921D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1009563, 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 { 50774, 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 { "10622 236 18266173010775295551", "11007060 377 13254796832711233244", "11135926 11 18040992913052075118", "11524674 6 17917433078146673077", "12559416 138 18187640336115125883", "14279260 333 17748829587701752754", "14394314 77 18334858294669769944", "15250474 111 18335985350175918623", "15264996 74 18130497596908464383", "15274700 242 17531514387669630610", "15320294 125 18335145267779307655", "15537594 2 18186805751154463219", "15728490 51 18335420162960903634", "16110190 28 18335144154950137553", "18608769 82 18410570670439447600", "19315958 150 18130232531988564667", "20511986 3 18186801374873244049", "208703 8 18336828718655391683", "21033648 29 15410074940526947055", "21703447 108 17840301448342356145", "21795232 338 18201432610431674834", "24771293 8 18261391200710148220", "3146121 3 18266457793135358340", "397830 11 17917422190267641984", "4403749 210 17846770841315289806", "44880168 125 18197210348084254863", "4625314 4 18342177753020221412", "484985 159 18410564111966384231", "5028188 123 18341619231293821956", "5080951 261 18340757196169881037", "508706 21 18131084748833742071", "6691757 9 18130790036883368937", "68570916 9 18337956800648038580", "9953998 17 18272087189014966776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65042, 10, -2 }, { 2243, 10, -2 }, { 415, 10, -2 }, { 159, 10, -2 }, { 4728, 10, -2 }, { 23, 10, -1 }, { 13, 10, -2 }, { 337, 10, -2 }, { -73, 10, -1 }, { -954, 10, -2 }, { 166, 10, -2 }, { -6, 10, -2 }, { 52, 10, -2 }, { -38, 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 { 139516, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3605, 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 { 1, 20, 87, 4, 81, 64, 69, 33, 57, 51, 6, 83, 26, 42, 58, 16, 65, 32, 71, 80, 25, 35, 72, 39, 56, 74, 24, 54, 38, 27, 78, 21, 68, 92, 29, 60, 85, 37, 93, 10, 17, 75, 36, 13, 82, 90, 63, 61, 12, 48, 5, 67, 28, 45, 53, 3, 79, 70, 66, 34, 9, 22, 73, 40, 86, 94, 31, 55, 52, 88, 77, 43, 50, 2, 15, 14, 44, 41, 59, 76, 49, 89, 30, 11, 91, 18, 8, 84, 19, 47, 46, 23, 62, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.38", "10 0.12", "12 0.54", "13 0.5", "14 -0.15", "15 0.09", "16 -0.15", "17 0.28", "18 -0.15", "19 -0.14", "2 -0.56", "20 0.12", "21 0.29", "22 0.54", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "33 -0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "6 -0.55", "7 -0.55", "8 0.3", "9 0.09" } }, { 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 { 9, 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 acceptor", "1 6 donor", "1 7 donor", "6 19 20 24 25 26 27 rings", "6 23 28 29 30 31 33 rings", "6 5 6 9 10 12 13 rings", "6 9 10 14 15 16 18 rings" } } }, count { heavy-atom 33, 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 10 } } }