PC-Compounds ::= { { id { id cid 70580528 }, 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 }, element { f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 23, 11, 48, 14, 49, 21, 25, 54, 27, 8, 11, 12, 18, 9, 13, 28, 10, 17, 29, 14, 15, 30, 16, 21, 14, 31, 32, 16, 33, 34, 35, 20, 22, 23, 36, 37, 19, 38, 39, 40, 41, 42, 20, 43, 44, 24, 25, 45, 46, 47, 26, 27, 50, 51, 52, 27, 53 }, order { single, single, single, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 14, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 16, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 22, below 23, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 28994, 10, -4 }, { -31267, 10, -4 }, { 1627, 10, -4 }, { -43812, 10, -4 }, { -68413, 10, -4 }, { 60111, 10, -4 }, { -19533, 10, -4 }, { -10796, 10, -4 }, { 304, 10, -3 }, { 1079, 10, -3 }, { -32545, 10, -4 }, { -12088, 10, -4 }, { -20051, 10, -4 }, { 229, 10, -3 }, { 25573, 10, -4 }, { -33985, 10, -4 }, { 10846, 10, -4 }, { -22587, 10, -4 }, { 25108, 10, -4 }, { 32164, 10, -4 }, { -44694, 10, -4 }, { 26467, 10, -4 }, { 33231, 10, -4 }, { 43233, 10, -4 }, { -57955, 10, -4 }, { 44239, 10, -4 }, { 50013, 10, -4 }, { -8961, 10, -4 }, { 1872, 10, -4 }, { 11771, 10, -4 }, { -11246, 10, -4 }, { -17819, 10, -4 }, { -17135, 10, -4 }, { -2006, 10, -3 }, { 7064, 10, -4 }, { -41046, 10, -4 }, { -37163, 10, -4 }, { 5725, 10, -4 }, { 11087, 10, -4 }, { -29687, 10, -4 }, { -13697, 10, -4 }, { -26863, 10, -4 }, { 25074, 10, -4 }, { 30311, 10, -4 }, { 23983, 10, -4 }, { 198, 10, -2 }, { 36654, 10, -4 }, { -30788, 10, -4 }, { -3253, 10, -4 }, { 47518, 10, -4 }, { -57756, 10, -4 }, { -59973, 10, -4 }, { 49289, 10, -4 }, { -76697, 10, -4 } }, y { { -26718, 10, -4 }, { 2579, 10, -4 }, { -20416, 10, -4 }, { -16741, 10, -4 }, { -6231, 10, -4 }, { 3, 10, -1 }, { -1237, 10, -4 }, { 11323, 10, -4 }, { 10388, 10, -4 }, { -1853, 10, -4 }, { 3445, 10, -4 }, { -13115, 10, -4 }, { 22794, 10, -4 }, { -14936, 10, -4 }, { -2882, 10, -4 }, { 18275, 10, -4 }, { 235, 10, -2 }, { -4099, 10, -4 }, { 22632, 10, -4 }, { 1078, 10, -3 }, { -4754, 10, -4 }, { -6053, 10, -4 }, { -13945, 10, -4 }, { 126, 10, -2 }, { 2546, 10, -4 }, { -1216, 10, -3 }, { 128, 10, -3 }, { 12504, 10, -4 }, { 8978, 10, -4 }, { 34, 10, -3 }, { -11651, 10, -4 }, { -22341, 10, -4 }, { 32245, 10, -4 }, { 24347, 10, -4 }, { -22503, 10, -4 }, { 19885, 10, -4 }, { 2448, 10, -3 }, { 31748, 10, -4 }, { 26058, 10, -4 }, { 3053, 10, -4 }, { -3685, 10, -4 }, { -14088, 10, -4 }, { 21799, 10, -4 }, { 32008, 10, -4 }, { -16493, 10, -4 }, { 176, 10, -4 }, { -447, 10, -3 }, { -68, 10, -2 }, { -28809, 10, -4 }, { 22445, 10, -4 }, { 10529, 10, -4 }, { 6656, 10, -4 }, { -20531, 10, -4 }, { -1152, 10, -4 } }, z { { 18, 10, -4 }, { -19632, 10, -4 }, { 13655, 10, -4 }, { 289, 10, -4 }, { -6161, 10, -4 }, { -17439, 10, -4 }, { 163, 10, -3 }, { -5, 10, -2 }, { 6116, 10, -4 }, { 48, 10, -4 }, { -547, 10, -3 }, { -4777, 10, -4 }, { 3466, 10, -4 }, { 581, 10, -4 }, { 5596, 10, -4 }, { -1343, 10, -4 }, { 4083, 10, -4 }, { 16605, 10, -4 }, { 9363, 10, -4 }, { 3294, 10, -4 }, { -2325, 10, -4 }, { 20703, 10, -4 }, { -1547, 10, -4 }, { -4077, 10, -4 }, { -2565, 10, -4 }, { -8916, 10, -4 }, { -10694, 10, -4 }, { -11309, 10, -4 }, { 16904, 10, -4 }, { -10725, 10, -4 }, { -15612, 10, -4 }, { -3273, 10, -4 }, { -1229, 10, -4 }, { 14315, 10, -4 }, { -5737, 10, -4 }, { 6867, 10, -4 }, { -9803, 10, -4 }, { 9177, 10, -4 }, { -6594, 10, -4 }, { 20892, 10, -4 }, { 2293, 10, -3 }, { 17971, 10, -4 }, { 20289, 10, -4 }, { 7052, 10, -4 }, { 22897, 10, -4 }, { 26737, 10, -4 }, { 24484, 10, -4 }, { -22143, 10, -4 }, { 1313, 10, -3 }, { -5626, 10, -4 }, { -10027, 10, -4 }, { 7364, 10, -4 }, { -13595, 10, -4 }, { -5787, 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 "0434F93000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 88916, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61003, 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 { "10366900 7 18260552229269838857", "10498660 4 17822004285754019148", "10693767 8 18131351869650272558", "11961588 58 17603874442004882316", "12011746 2 18408326604864505260", "12236239 1 17967251975006109461", "12403259 415 18334286578925617181", "12553582 1 18272357681301255132", "12596602 18 13984661464686761333", "12730499 353 18408608092805525114", "12788726 201 18335419028473009161", "13140716 1 18124296461930859915", "13224815 77 18335979800629649313", "13533116 47 17489306437959747785", "13944108 23 16317514724288399189", "14931854 50 18410019801822419604", "15163728 17 16444452487268567877", "15196674 1 18412261696882642745", "15788980 27 12607402169836170634", "16752209 62 18341045220908517952", "16945 1 18343011225018688896", "17492 54 18188224164715773436", "18186145 218 18260258629547723073", "18608769 82 18189623898383275123", "19862831 5 18411700963496304080", "200 152 17775284958499882049", "20775530 9 15624273944649889308", "20871999 31 18410582760223512396", "21267235 1 18343871008477473695", "221357 26 18343021086000083620", "2215653 11 18341888602472586573", "22393880 68 18336821996472066540", "23522609 53 18127722407273218617", "23559900 14 18339640152243125857", "2748010 2 17906452482842344640", "2871803 45 18409727365519645161", "296302 2 14779268622359548208", "3004659 81 18261676961779279734", "350125 39 18340771451477903313", "4280585 95 17406283127450172982", "4340502 62 15574433223763966776", "46194498 28 17917717911455902644", "465052 167 17917715724958443487", "474 4 17168438150797397668", "5104073 3 18343015554298439577", "59755656 215 18409450301743405407", "9709674 26 18339358685750432586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51903, 10, -2 }, { 1184, 10, -2 }, { 228, 10, -2 }, { 132, 10, -2 }, { 61, 10, -1 }, { 35, 10, -2 }, { -18, 10, -2 }, { -147, 10, -2 }, { 488, 10, -2 }, { -75, 10, -2 }, { -37, 10, -2 }, { -74, 10, -2 }, { -17, 10, -2 }, { 14, 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 { 1127271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2838, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "22", "1 -0.15", "11 0.34", "14 0.28", "15 0.28", "19 0.14", "2 -0.68", "20 -0.28", "21 0.45", "23 0.01", "24 -0.14", "25 0.34", "26 -0.14", "27 0.54", "3 -0.68", "4 -0.57", "48 0.4", "49 0.4", "5 -0.68", "50 0.15", "53 0.15", "54 0.4", "6 -0.57" } }, { 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 { 34, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 13 16 rings", "6 15 20 23 24 26 27 rings", "6 7 8 9 10 12 14 rings", "6 9 10 15 17 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }