PC-Compounds ::= { { id { id cid 53383698 }, 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 { o, o, o, n, n, n, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 17, 20, 27, 20, 11, 12, 13, 14, 15, 20, 9, 16, 18, 17, 19, 43, 10, 16, 10, 16, 17, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 19, 21, 22, 23, 44, 24, 45, 24, 25, 26, 46, 47, 48, 49, 50, 51, 28, 52, 53, 29, 30, 31, 54, 32, 55, 33, 56, 33, 57, 58 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 16, bottom 17, below 34, parity any, 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, 55, 56, 57, 58 }, conformers { { x { { -15972, 10, -4 }, { 40231, 10, -4 }, { 32979, 10, -4 }, { -7471, 10, -4 }, { 17707, 10, -4 }, { -38382, 10, -4 }, { -26276, 10, -4 }, { -33441, 10, -4 }, { -47067, 10, -4 }, { -44226, 10, -4 }, { -17333, 10, -4 }, { -4058, 10, -4 }, { 4607, 10, -4 }, { 595, 10, -3 }, { 14846, 10, -4 }, { -29647, 10, -4 }, { -20117, 10, -4 }, { -39037, 10, -4 }, { -33274, 10, -4 }, { 30531, 10, -4 }, { -46593, 10, -4 }, { -35395, 10, -4 }, { -48323, 10, -4 }, { -4273, 10, -3 }, { -56122, 10, -4 }, { -4431, 10, -3 }, { 53688, 10, -4 }, { 62938, 10, -4 }, { 66035, 10, -4 }, { 68441, 10, -4 }, { 74637, 10, -4 }, { 77042, 10, -4 }, { 8014, 10, -3 }, { -13075, 10, -4 }, { 183, 10, -4 }, { -12832, 10, -4 }, { 2485, 10, -4 }, { 9166, 10, -4 }, { 1423, 10, -4 }, { 8871, 10, -4 }, { 2397, 10, -3 }, { 10991, 10, -4 }, { -25625, 10, -4 }, { -51113, 10, -4 }, { -31142, 10, -4 }, { -59885, 10, -4 }, { -49846, 10, -4 }, { -64819, 10, -4 }, { -39382, 10, -4 }, { -54894, 10, -4 }, { -39829, 10, -4 }, { 54549, 10, -4 }, { 5632, 10, -3 }, { 61793, 10, -4 }, { 66088, 10, -4 }, { 77044, 10, -4 }, { 81324, 10, -4 }, { 86835, 10, -4 } }, y { { -8358, 10, -4 }, { -3708, 10, -4 }, { -17589, 10, -4 }, { -9926, 10, -4 }, { -8061, 10, -4 }, { -11503, 10, -4 }, { 5937, 10, -4 }, { -3239, 10, -3 }, { -19105, 10, -4 }, { -31676, 10, -4 }, { -15814, 10, -4 }, { -19357, 10, -4 }, { -5967, 10, -4 }, { -13108, 10, -4 }, { 531, 10, -4 }, { -19959, 10, -4 }, { -5984, 10, -4 }, { 2563, 10, -4 }, { 10441, 10, -4 }, { -10384, 10, -4 }, { 8731, 10, -4 }, { 24375, 10, -4 }, { 2256, 10, -3 }, { 304, 10, -2 }, { 28683, 10, -4 }, { 45244, 10, -4 }, { -554, 10, -3 }, { 2426, 10, -4 }, { 15613, 10, -4 }, { -3361, 10, -4 }, { 23016, 10, -4 }, { 4041, 10, -4 }, { 17229, 10, -4 }, { -2477, 10, -3 }, { -28596, 10, -4 }, { -22127, 10, -4 }, { 1458, 10, -4 }, { -1468, 10, -3 }, { -4599, 10, -4 }, { -2044, 10, -3 }, { 2779, 10, -4 }, { 10012, 10, -4 }, { 12757, 10, -4 }, { 2795, 10, -4 }, { 30636, 10, -4 }, { 21119, 10, -4 }, { 35553, 10, -4 }, { 34086, 10, -4 }, { 49891, 10, -4 }, { 48002, 10, -4 }, { 4957, 10, -3 }, { -224, 10, -3 }, { -16182, 10, -4 }, { 20238, 10, -4 }, { -1362, 10, -3 }, { 33287, 10, -4 }, { -462, 10, -4 }, { 22992, 10, -4 } }, z { { 34812, 10, -4 }, { -8131, 10, -4 }, { -24788, 10, -4 }, { 3335, 10, -4 }, { -10094, 10, -4 }, { -984, 10, -4 }, { 20603, 10, -4 }, { 3247, 10, -4 }, { -8082, 10, -4 }, { -5101, 10, -4 }, { 12386, 10, -4 }, { -7422, 10, -4 }, { 10732, 10, -4 }, { -17134, 10, -4 }, { 1414, 10, -4 }, { 5464, 10, -4 }, { 234, 10, -2 }, { -903, 10, -4 }, { 9189, 10, -4 }, { -15127, 10, -4 }, { -11087, 10, -4 }, { 8806, 10, -4 }, { -11379, 10, -4 }, { -1408, 10, -4 }, { -22543, 10, -4 }, { -1452, 10, -4 }, { -12683, 10, -4 }, { -3956, 10, -4 }, { -7281, 10, -4 }, { 7478, 10, -4 }, { 831, 10, -4 }, { 1559, 10, -3 }, { 12266, 10, -4 }, { 17158, 10, -4 }, { -326, 10, -3 }, { -13363, 10, -4 }, { 18494, 10, -4 }, { 15626, 10, -4 }, { -22375, 10, -4 }, { -24723, 10, -4 }, { 7014, 10, -4 }, { -2532, 10, -4 }, { 28131, 10, -4 }, { -19012, 10, -4 }, { 16647, 10, -4 }, { -29519, 10, -4 }, { -28313, 10, -4 }, { -18664, 10, -4 }, { 716, 10, -3 }, { -97, 10, -3 }, { -10456, 10, -4 }, { -2311, 10, -3 }, { -12263, 10, -4 }, { -16154, 10, -4 }, { 10185, 10, -4 }, { -1753, 10, -4 }, { 24498, 10, -4 }, { 18585, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E921200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 959638, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50806, 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 { "10076449 9 17203322360807657039", "10291535 26 18410579483305689113", "10554248 39 17274830100226025414", "10577160 103 18200580527380039101", "11103572 155 9222969092304765348", "11387372 6 9655574115406204269", "11443803 9 17968088687066449757", "12422481 6 18335708247961439860", "13911987 19 16702019764358837911", "14251764 30 9367047966051890204", "14420673 8 10881393240633536286", "14767858 380 15985098605299643172", "14950920 106 12974191574072704733", "15021287 119 14129064733493851582", "15183329 4 15936126392027647122", "15289351 153 16917353616214091378", "16993427 108 15795148209262275713", "20511986 3 18336257969035897690", "21033648 144 18130516244585240389", "21033648 29 18264222343185450320", "21756936 100 17458350719520211811", "22122407 14 18189341328759823700", "22956985 138 16973363042363569911", "249057 25 17676774283324349286", "2748736 6 18272366435146607484", "32027 91 17913226264907744118", "4144715 1 18335993047089804142", "4169191 19 16516260668655977076", "44249763 50 18413389826083149828", "563151 74 15719953510897455337", "6376802 90 18411423890476534998", "9981440 41 18187376397853101875", "999808 66 11674877780292824592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62665, 10, -2 }, { 2029, 10, -2 }, { 385, 10, -2 }, { 219, 10, -2 }, { 4478, 10, -2 }, { 231, 10, -2 }, { 73, 10, -2 }, { 1484, 10, -2 }, { -4, 10, -1 }, { -753, 10, -2 }, { -69, 10, -2 }, { -35, 10, -2 }, { -43, 10, -2 }, { 241, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1364919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 339, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 93, 16, 100, 6, 61, 49, 13, 75, 95, 86, 9, 60, 72, 26, 62, 27, 53, 99, 106, 3, 73, 71, 45, 12, 120, 24, 56, 104, 22, 52, 84, 111, 41, 58, 54, 39, 101, 103, 87, 78, 36, 11, 17, 109, 83, 63, 5, 64, 23, 31, 114, 107, 115, 14, 113, 8, 80, 59, 82, 77, 110, 65, 34, 118, 25, 97, 70, 121, 92, 50, 4, 94, 88, 76, 38, 112, 91, 15, 81, 66, 48, 10, 79, 43, 98, 67, 116, 33, 102, 105, 42, 44, 57, 47, 69, 29, 28, 20, 37, 51, 55, 119, 90, 32, 89, 68, 85, 40, 122, 108, 96, 117, 74, 2, 7, 46, 30, 35, 18, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.57", "11 0.51", "12 0.27", "13 0.27", "14 0.3", "15 0.3", "16 0.01", "17 0.57", "18 -0.02", "19 0.12", "2 -0.43", "20 0.78", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.14", "25 0.14", "26 0.14", "27 0.42", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.81", "43 0.37", "44 0.15", "45 0.15", "5 -0.66", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.59", "7 -0.55", "8 -0.34", "9 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 7 donor", "3 6 8 16 cation", "5 6 8 9 10 16 rings", "6 18 19 21 22 23 24 rings", "6 28 29 30 31 32 33 rings", "6 4 5 12 13 14 15 rings", "7 6 7 11 16 17 18 19 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }