PC-Compound ::= { id { id cid 4524837 }, 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, 68, 69, 70, 71 }, element { s, s, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 25, 25, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 22, 26, 23, 27, 28, 34, 29, 35, 28, 29, 30, 31, 26, 30, 57, 27, 31, 58, 32, 33, 14, 16, 41, 42, 15, 17, 43, 44, 18, 45, 46, 19, 47, 48, 20, 49, 50, 21, 51, 52, 22, 24, 23, 25, 22, 53, 54, 23, 55, 56, 26, 28, 27, 29, 32, 33, 36, 37, 39, 59, 60, 40, 61, 62, 38, 63, 38, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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, 68, 69, 70, 71 }, conformers { { x { { 48327, 10, -4 }, { -4797, 10, -3 }, { 20756, 10, -4 }, { -15148, 10, -4 }, { 10289, 10, -4 }, { -20375, 10, -4 }, { 33861, 10, -4 }, { -3375, 10, -3 }, { 22325, 10, -4 }, { -23368, 10, -4 }, { -395, 10, -4 }, { 64236, 10, -4 }, { -65468, 10, -4 }, { 49216, 10, -4 }, { -50295, 10, -4 }, { 72761, 10, -4 }, { -71099, 10, -4 }, { 45595, 10, -4 }, { -46406, 10, -4 }, { 69835, 10, -4 }, { -68802, 10, -4 }, { 55091, 10, -4 }, { -54876, 10, -4 }, { 32465, 10, -4 }, { -33934, 10, -4 }, { 32516, 10, -4 }, { -3345, 10, -3 }, { 20318, 10, -4 }, { -22871, 10, -4 }, { 23523, 10, -4 }, { -23966, 10, -4 }, { 10749, 10, -4 }, { -12087, 10, -4 }, { 9003, 10, -4 }, { -3977, 10, -4 }, { 10751, 10, -4 }, { -13155, 10, -4 }, { -1471, 10, -4 }, { 8037, 10, -4 }, { 3208, 10, -4 }, { 66884, 10, -4 }, { 66491, 10, -4 }, { -6767, 10, -3 }, { -7049, 10, -3 }, { 43633, 10, -4 }, { 46552, 10, -4 }, { -4711, 10, -3 }, { -45149, 10, -4 }, { 83406, 10, -4 }, { 70704, 10, -4 }, { -81825, 10, -4 }, { -66269, 10, -4 }, { 74576, 10, -4 }, { 74242, 10, -4 }, { -75902, 10, -4 }, { -70764, 10, -4 }, { 12983, 10, -4 }, { -14797, 10, -4 }, { -48, 10, -4 }, { 9944, 10, -4 }, { -7528, 10, -4 }, { 2855, 10, -4 }, { 19846, 10, -4 }, { -22708, 10, -4 }, { -1891, 10, -4 }, { -738, 10, -4 }, { 7372, 10, -4 }, { 16994, 10, -4 }, { 11867, 10, -4 }, { -3534, 10, -4 }, { 659, 10, -3 } }, y { { -11321, 10, -4 }, { -9266, 10, -4 }, { 28687, 10, -4 }, { 6406, 10, -4 }, { 10622, 10, -4 }, { 27156, 10, -4 }, { -34587, 10, -4 }, { -32745, 10, -4 }, { -14465, 10, -4 }, { -14084, 10, -4 }, { -28589, 10, -4 }, { 29918, 10, -4 }, { 3114, 10, -3 }, { 28165, 10, -4 }, { 29029, 10, -4 }, { 2163, 10, -3 }, { 24547, 10, -4 }, { 13787, 10, -4 }, { 1487, 10, -3 }, { 6592, 10, -4 }, { 9348, 10, -4 }, { 4154, 10, -4 }, { 6127, 10, -4 }, { 8204, 10, -4 }, { 8671, 10, -4 }, { -5347, 10, -4 }, { -4441, 10, -4 }, { 15534, 10, -4 }, { 15037, 10, -4 }, { -28264, 10, -4 }, { -27394, 10, -4 }, { -35878, 10, -4 }, { -35374, 10, -4 }, { 36555, 10, -4 }, { 12077, 10, -4 }, { -49559, 10, -4 }, { -49032, 10, -4 }, { -56187, 10, -4 }, { 47164, 10, -4 }, { 1112, 10, -4 }, { 40521, 10, -4 }, { 26809, 10, -4 }, { 41875, 10, -4 }, { 26885, 10, -4 }, { 32402, 10, -4 }, { 33833, 10, -4 }, { 31904, 10, -4 }, { 35619, 10, -4 }, { 23443, 10, -4 }, { 24933, 10, -4 }, { 26618, 10, -4 }, { 29002, 10, -4 }, { 2724, 10, -4 }, { 1313, 10, -4 }, { 4606, 10, -4 }, { 539, 10, -3 }, { -10736, 10, -4 }, { -10941, 10, -4 }, { 30436, 10, -4 }, { 41304, 10, -4 }, { 19723, 10, -4 }, { 16634, 10, -4 }, { -55167, 10, -4 }, { -5417, 10, -3 }, { -66906, 10, -4 }, { 53506, 10, -4 }, { 42561, 10, -4 }, { 53462, 10, -4 }, { 5089, 10, -4 }, { -366, 10, -3 }, { -6723, 10, -4 } }, z { { -463, 10, -4 }, { 8677, 10, -4 }, { 3294, 10, -4 }, { -17409, 10, -4 }, { 12764, 10, -4 }, { -9183, 10, -4 }, { -2558, 10, -4 }, { 9879, 10, -4 }, { 1643, 10, -4 }, { 43, 10, -4 }, { 1768, 10, -4 }, { 9324, 10, -4 }, { -1842, 10, -4 }, { 659, 10, -3 }, { -3059, 10, -4 }, { -397, 10, -4 }, { 10833, 10, -4 }, { 4492, 10, -4 }, { -125, 10, -4 }, { 844, 10, -4 }, { 10859, 10, -4 }, { 1662, 10, -4 }, { 642, 10, -3 }, { 4813, 10, -4 }, { -3235, 10, -4 }, { 2292, 10, -4 }, { 983, 10, -4 }, { 7382, 10, -4 }, { -9942, 10, -4 }, { -692, 10, -4 }, { 4404, 10, -4 }, { -566, 10, -4 }, { 1906, 10, -4 }, { 5544, 10, -4 }, { -24347, 10, -4 }, { -2756, 10, -4 }, { -171, 10, -4 }, { -2539, 10, -4 }, { -5211, 10, -4 }, { -31918, 10, -4 }, { 8529, 10, -4 }, { 19607, 10, -4 }, { -1778, 10, -4 }, { -10626, 10, -4 }, { 15012, 10, -4 }, { -2416, 10, -4 }, { -13143, 10, -4 }, { 4043, 10, -4 }, { 1469, 10, -4 }, { -10661, 10, -4 }, { 11688, 10, -4 }, { 19626, 10, -4 }, { 9949, 10, -4 }, { -7689, 10, -4 }, { 3972, 10, -4 }, { 20889, 10, -4 }, { 3164, 10, -4 }, { -4448, 10, -4 }, { 5489, 10, -4 }, { 15364, 10, -4 }, { -31341, 10, -4 }, { -17127, 10, -4 }, { -4615, 10, -4 }, { -48, 10, -4 }, { -4226, 10, -4 }, { -367, 10, -3 }, { -15123, 10, -4 }, { -523, 10, -3 }, { -37284, 10, -4 }, { -39106, 10, -4 }, { -25056, 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 "00450B2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836733, 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 { 61013, 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 18263636282071447604", "10305334 12 18272933851511946277", "10439779 11 18268698593099260642", "10675989 125 18195529181756199946", "10864689 126 18339651053455192038", "10940486 97 18190744339255192556", "11135926 11 18338503171763758300", "11399939 17 18045790241150503133", "11513181 2 18272653475778968623", "12677640 9 18197499739291794795", "13402501 40 18408886217659973187", "1361 2 18410854343958885147", "14340393 34 18411426098722461857", "14415360 78 18338216258994772677", "15150948 74 18409727344055806324", "15320467 1 18410855460160044369", "15400415 2 18411698794200586488", "15483637 11 18195526124008848074", "15890870 6 18410575071778183537", "15927050 60 18341890809780464631", "15968369 26 17613972133166258772", "16993438 75 18264210386186883850", "19319366 153 18200020755765427988", "20764821 26 18193531446633692414", "21033648 29 18200300139251607680", "21133410 38 18343015572164441823", "23522609 53 17606405600067634820", "469060 322 16516232059388668686", "5265222 85 18337961202335311044", "5776283 40 18265349317573355694", "653340 110 17836355322247221648", "9896288 288 17548704435652444717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78072, 10, -2 }, { 163, 10, -1 }, { 737, 10, -2 }, { 137, 10, -2 }, { 23, 10, -2 }, { 829, 10, -2 }, { -12, 10, -1 }, { -1746, 10, -2 }, { 539, 10, -2 }, { -6, 10, -2 }, { 12, 10, -2 }, { 5, 10, -1 }, { -56, 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 { 1662311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 42, 32, 15, 39, 29, 31, 43, 30, 2, 37, 20, 18, 40, 35, 4, 26, 33, 45, 27, 7, 19, 24, 12, 23, 38, 14, 28, 21, 10, 17, 11, 8, 34, 16, 36, 44, 46, 9, 5, 41, 3, 13, 47, 25, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.08", "10 -0.49", "11 -0.62", "14 0.18", "15 0.18", "18 -0.18", "19 -0.18", "2 -0.08", "20 0.18", "21 0.18", "22 -0.14", "23 -0.14", "24 -0.09", "25 -0.09", "26 0.1", "27 0.1", "28 0.81", "29 0.81", "3 -0.43", "30 0.54", "31 0.54", "32 0.4", "33 0.4", "34 0.28", "35 0.28", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.43", "5 -0.57", "57 0.37", "58 0.37", "6 -0.57", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 136, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 10 donor", "1 11 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 18 22 24 26 rings", "5 2 19 23 25 27 rings", "6 11 32 33 36 37 38 rings", "6 12 14 16 18 20 22 rings", "6 13 15 17 19 21 23 rings" } } }, count { heavy-atom 40, 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 } }