PC-Compounds ::= { { id { id cid 10595354 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 22, 7, 8, 11, 9, 10, 12, 15, 17, 48, 16, 49, 50, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 44, 45, 46, 47, 18, 19, 22, 23, 20, 21, 24, 22, 25, 51, 52, 53, 26, 54, 27, 55, 27, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -37417, 10, -4 }, { -27212, 10, -4 }, { 23412, 10, -4 }, { 48396, 10, -4 }, { -11479, 10, -4 }, { 86833, 10, -4 }, { 334, 10, -2 }, { 2995, 10, -3 }, { 41857, 10, -4 }, { 38417, 10, -4 }, { 15357, 10, -4 }, { 56435, 10, -4 }, { 7701, 10, -4 }, { 67526, 10, -4 }, { -167, 10, -3 }, { 76459, 10, -4 }, { -20895, 10, -4 }, { -18422, 10, -4 }, { -34981, 10, -4 }, { -4601, 10, -3 }, { -43368, 10, -4 }, { -29503, 10, -4 }, { -4639, 10, -4 }, { -59261, 10, -4 }, { -53956, 10, -4 }, { -6979, 10, -3 }, { -67139, 10, -4 }, { 39932, 10, -4 }, { 2873, 10, -3 }, { 22362, 10, -4 }, { 36271, 10, -4 }, { 35572, 10, -4 }, { 49111, 10, -4 }, { 43452, 10, -4 }, { 31865, 10, -4 }, { 21619, 10, -4 }, { 8229, 10, -4 }, { 50242, 10, -4 }, { 61104, 10, -4 }, { 14288, 10, -4 }, { 1621, 10, -4 }, { 73685, 10, -4 }, { 63422, 10, -4 }, { 4226, 10, -4 }, { -6872, 10, -4 }, { 70375, 10, -4 }, { 81177, 10, -4 }, { -14774, 10, -4 }, { 92741, 10, -4 }, { 92901, 10, -4 }, { -4178, 10, -4 }, { 2932, 10, -4 }, { -1824, 10, -4 }, { -61596, 10, -4 }, { -52147, 10, -4 }, { -80056, 10, -4 }, { -75337, 10, -4 } }, y { { -22873, 10, -4 }, { 2946, 10, -3 }, { -15865, 10, -4 }, { -1637, 10, -4 }, { -15722, 10, -4 }, { 22036, 10, -4 }, { -1562, 10, -3 }, { -14653, 10, -4 }, { -2859, 10, -4 }, { -1897, 10, -4 }, { -2804, 10, -3 }, { 10551, 10, -4 }, { -28584, 10, -4 }, { 10144, 10, -4 }, { -16647, 10, -4 }, { 22566, 10, -4 }, { -5811, 10, -4 }, { 7416, 10, -4 }, { -10852, 10, -4 }, { -1126, 10, -4 }, { 12518, 10, -4 }, { 1742, 10, -3 }, { 13497, 10, -4 }, { -5674, 10, -4 }, { 21675, 10, -4 }, { 3459, 10, -4 }, { 1712, 10, -3 }, { -2444, 10, -3 }, { -15505, 10, -4 }, { -14181, 10, -4 }, { -23401, 10, -4 }, { 5898, 10, -4 }, { -3817, 10, -4 }, { -1648, 10, -4 }, { 6905, 10, -4 }, { -37009, 10, -4 }, { -28303, 10, -4 }, { 19505, 10, -4 }, { 1135, 10, -3 }, { -2975, 10, -3 }, { -37737, 10, -4 }, { 1173, 10, -4 }, { 9652, 10, -4 }, { -7514, 10, -4 }, { -18013, 10, -4 }, { 31533, 10, -4 }, { 2353, 10, -3 }, { -247, 10, -2 }, { 13873, 10, -4 }, { 30173, 10, -4 }, { 22261, 10, -4 }, { 6633, 10, -4 }, { 16629, 10, -4 }, { -16281, 10, -4 }, { 32382, 10, -4 }, { -87, 10, -4 }, { 24229, 10, -4 } }, z { { -1371, 10, -4 }, { 739, 10, -4 }, { 3877, 10, -4 }, { 6911, 10, -4 }, { -1527, 10, -4 }, { -12922, 10, -4 }, { -6877, 10, -4 }, { 16966, 10, -4 }, { -6175, 10, -4 }, { 17675, 10, -4 }, { 3208, 10, -4 }, { 758, 10, -3 }, { -10025, 10, -4 }, { -2948, 10, -4 }, { -11997, 10, -4 }, { -2694, 10, -4 }, { -922, 10, -4 }, { -385, 10, -4 }, { -89, 10, -3 }, { -266, 10, -4 }, { 279, 10, -4 }, { 248, 10, -4 }, { -365, 10, -4 }, { -229, 10, -4 }, { 862, 10, -4 }, { 353, 10, -4 }, { 897, 10, -4 }, { -6392, 10, -4 }, { -16769, 10, -4 }, { 2487, 10, -3 }, { 19014, 10, -4 }, { -8295, 10, -4 }, { -14298, 10, -4 }, { 27416, 10, -4 }, { 17154, 10, -4 }, { 4134, 10, -4 }, { 11541, 10, -4 }, { 6171, 10, -4 }, { 17476, 10, -4 }, { -18688, 10, -4 }, { -9883, 10, -4 }, { -1482, 10, -4 }, { -13082, 10, -4 }, { -13069, 10, -4 }, { -21564, 10, -4 }, { -4308, 10, -4 }, { 7148, 10, -4 }, { 1956, 10, -4 }, { -1139, 10, -3 }, { -12014, 10, -4 }, { 6196, 10, -4 }, { 3525, 10, -4 }, { -10466, 10, -4 }, { -649, 10, -4 }, { 1294, 10, -4 }, { 38, 10, -3 }, { 1349, 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 "00A1AC1A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593169, 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 { 55844, 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 18334296470076492139", "10753850 27 10231759981370621454", "10904742 90 18408603678406949320", "10906281 52 18271250426643957883", "12596602 18 17821443539092291211", "12633257 1 16153714241047452838", "13402501 40 18272646818921459243", "13757389 114 18128815429036527679", "14257110 125 18411418406456541860", "14341114 328 18113890555216410770", "14394314 77 18411423878193233849", "1454969 45 18341324561460198583", "14840074 17 17917137335104053829", "14931854 50 17346886641575089480", "15357212 105 17343242730986588065", "15510800 12 12107775273661728784", "15575132 122 18410852161925782924", "1577012 14 18335977649726688234", "15961568 22 18409730642711846892", "16992610 120 18115039597678084468", "19611394 137 18116163327529489059", "20511986 3 17894904088851198359", "21033648 29 17988627636792176738", "21133410 127 18188491255736935876", "23559900 14 17766839421236505103", "23569943 247 8358248251551064029", "335352 9 18412256256419848685", "34797466 226 17703792471079711063", "4073 2 18187650218950385594", "4169191 19 18410853236095452989", "46194498 28 17702673120940226478", "5104073 3 18194968435960122595", "57527585 21 17344049785643731581", "5758199 1 17821729464330060880", "5776283 40 18270684311490239080", "5911458 16 18114188592457550380", "59682541 52 16917078729147371142", "6438161 24 9367341522486637869", "7808743 9 18341044211992162258", "9689198 14 18335146423194042654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52398, 10, -2 }, { 2076, 10, -2 }, { 314, 10, -2 }, { 107, 10, -2 }, { 1928, 10, -2 }, { 32, 10, -2 }, { -24, 10, -2 }, { -1706, 10, -2 }, { 178, 10, -2 }, { 115, 10, -2 }, { 5, 10, -1 }, { 169, 10, -2 }, { 27, 10, -2 }, { -126, 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 { 1094814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2967, 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 "2012.02.08" }, value ivec { 1, 147, 175, 5, 157, 110, 86, 9, 210, 160, 189, 213, 41, 82, 159, 180, 204, 120, 137, 11, 34, 135, 18, 195, 154, 3, 97, 75, 21, 83, 148, 2, 165, 182, 212, 145, 17, 127, 103, 81, 44, 87, 72, 179, 119, 48, 196, 207, 93, 107, 101, 106, 39, 171, 116, 7, 218, 29, 220, 74, 162, 214, 64, 24, 219, 42, 140, 183, 26, 163, 8, 111, 56, 22, 209, 40, 16, 109, 36, 200, 33, 187, 185, 128, 6, 78, 190, 105, 193, 73, 126, 43, 60, 208, 4, 161, 216, 99, 136, 108, 112, 211, 201, 117, 31, 58, 172, 91, 221, 104, 199, 139, 186, 132, 20, 30, 77, 124, 118, 141, 32, 198, 85, 155, 84, 92, 150, 65, 15, 12, 113, 206, 94, 96, 62, 35, 19, 70, 152, 138, 197, 90, 61, 53, 100, 14, 173, 10, 52, 205, 144, 47, 134, 67, 102, 174, 27, 50, 88, 63, 122, 37, 115, 133, 49, 142, 143, 23, 69, 181, 164, 28, 38, 156, 222, 76, 55, 59, 217, 192, 89, 95, 166, 46, 98, 25, 68, 54, 178, 57, 123, 131, 149, 188, 51, 129, 45, 158, 146, 191, 80, 121, 203, 79, 215, 170, 151, 194, 168, 177, 184, 13, 114, 202, 66, 176, 130, 125, 169, 153, 71, 167 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "15 0.37", "16 0.27", "17 0.11", "18 -0.12", "19 0.47", "2 -0.57", "20 0.09", "21 0.09", "22 0.47", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.81", "48 0.4", "49 0.36", "5 -0.87", "50 0.36", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.99", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 92, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 20 21 24 25 26 27 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 27, 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 16 } } }