PC-Compounds ::= { { id { id cid 53557542 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 11, 12, 13, 20, 8, 9, 10, 13, 14, 39, 17, 20, 42, 16, 18, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 19, 16, 21, 20, 18, 22, 24, 25, 40, 26, 41, 23, 43, 27, 28, 27, 44, 26, 45, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 5837, 10, -3 }, { 32666, 10, -4 }, { -30944, 10, -4 }, { 39937, 10, -4 }, { 10156, 10, -4 }, { -37225, 10, -4 }, { -16153, 10, -4 }, { 44872, 10, -4 }, { 39892, 10, -4 }, { 26589, 10, -4 }, { 58752, 10, -4 }, { 53894, 10, -4 }, { 23801, 10, -4 }, { 3552, 10, -4 }, { -10277, 10, -4 }, { -18577, 10, -4 }, { -34672, 10, -4 }, { -24071, 10, -4 }, { 11092, 10, -4 }, { -29566, 10, -4 }, { -16568, 10, -4 }, { -42572, 10, -4 }, { -39835, 10, -4 }, { -21423, 10, -4 }, { 4801, 10, -4 }, { -9029, 10, -4 }, { -29267, 10, -4 }, { -48196, 10, -4 }, { 45509, 10, -4 }, { 3802, 10, -3 }, { 32878, 10, -4 }, { 36792, 10, -4 }, { 26071, 10, -4 }, { 18904, 10, -4 }, { 66108, 10, -4 }, { 62181, 10, -4 }, { 53751, 10, -4 }, { 61077, 10, -4 }, { 4111, 10, -4 }, { 21809, 10, -4 }, { -27327, 10, -4 }, { -44818, 10, -4 }, { -50798, 10, -4 }, { -13232, 10, -4 }, { 10659, 10, -4 }, { -13924, 10, -4 }, { -27042, 10, -4 }, { -56824, 10, -4 }, { -51802, 10, -4 }, { -42451, 10, -4 } }, y { { -27399, 10, -4 }, { 17912, 10, -4 }, { 21797, 10, -4 }, { -8683, 10, -4 }, { 11306, 10, -4 }, { 424, 10, -4 }, { 578, 10, -4 }, { -20094, 10, -4 }, { -12039, 10, -4 }, { -4724, 10, -4 }, { -24126, 10, -4 }, { -16248, 10, -4 }, { 9528, 10, -4 }, { 23095, 10, -4 }, { 23329, 10, -4 }, { 11311, 10, -4 }, { -11029, 10, -4 }, { -10835, 10, -4 }, { 34585, 10, -4 }, { 11811, 10, -4 }, { 35053, 10, -4 }, { -22426, 10, -4 }, { -33819, 10, -4 }, { -22331, 10, -4 }, { 46311, 10, -4 }, { 46544, 10, -4 }, { -33776, 10, -4 }, { -46054, 10, -4 }, { -1745, 10, -3 }, { -28615, 10, -4 }, { -20255, 10, -4 }, { -3439, 10, -4 }, { -4485, 10, -4 }, { -11721, 10, -4 }, { -16165, 10, -4 }, { -33001, 10, -4 }, { -19323, 10, -4 }, { -8014, 10, -4 }, { 3295, 10, -4 }, { 35276, 10, -4 }, { 35381, 10, -4 }, { 203, 10, -4 }, { -22412, 10, -4 }, { -22436, 10, -4 }, { 55265, 10, -4 }, { 55668, 10, -4 }, { -42592, 10, -4 }, { -45652, 10, -4 }, { -46992, 10, -4 }, { -55113, 10, -4 } }, z { { 5477, 10, -4 }, { -4199, 10, -4 }, { -17125, 10, -4 }, { -5482, 10, -4 }, { -3282, 10, -4 }, { -11306, 10, -4 }, { 7181, 10, -4 }, { -13315, 10, -4 }, { 8824, 10, -4 }, { -9925, 10, -4 }, { -8419, 10, -4 }, { 13196, 10, -4 }, { -5472, 10, -4 }, { 93, 10, -3 }, { 2729, 10, -4 }, { 29, 10, -3 }, { -3724, 10, -4 }, { 5336, 10, -4 }, { 3316, 10, -4 }, { -10205, 10, -4 }, { 6915, 10, -4 }, { -5363, 10, -4 }, { 218, 10, -3 }, { 12848, 10, -4 }, { 7504, 10, -4 }, { 9303, 10, -4 }, { 11276, 10, -4 }, { 513, 10, -4 }, { -23933, 10, -4 }, { -12329, 10, -4 }, { 1079, 10, -3 }, { 14864, 10, -4 }, { -20889, 10, -4 }, { -6425, 10, -4 }, { -10104, 10, -4 }, { -13833, 10, -4 }, { 23701, 10, -4 }, { 12248, 10, -4 }, { -4913, 10, -4 }, { 2182, 10, -4 }, { 843, 10, -3 }, { -18049, 10, -4 }, { -12474, 10, -4 }, { 19998, 10, -4 }, { 9372, 10, -4 }, { 12578, 10, -4 }, { 17231, 10, -4 }, { 7235, 10, -4 }, { -9787, 10, -4 }, { 2728, 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 "0331392600000001" }, { 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 { 826964, 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 { 55853, 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 { "10940486 97 18046647615960855572", "1100329 8 18410576141763708361", "11135609 149 17906989018942613999", "11409948 41 17550654953039696063", "114674 6 17759243289987883747", "12107183 9 18127434400410036011", "12202916 173 18056740075482254751", "12293681 25 18122879144599358645", "12403259 226 18263922301476679911", "12712778 12 18190163629959616290", "12788726 201 18193552259881068203", "13140716 1 18412267224711209640", "13631057 29 18336839688259789636", "13955234 65 17622450862707351561", "140371 6 18269277855001212620", "14508693 111 18186795869046807762", "14659021 117 18267295440015922376", "14844126 61 18192438476267008416", "14863182 85 17181941476130920173", "14866123 147 18340212878227655473", "14910700 183 17550943024652798968", "15250474 111 18045500808190411570", "15927050 60 17261595076382856581", "17859628 70 17836089240269613299", "19611394 137 18341879768342076722", "20775530 9 18262251030532488526", "21133410 32 16228329385215888746", "21133410 58 18125146385090479631", "21285901 2 17392461596294079413", "22440779 20 16123080631780053516", "22956985 138 18193548090032767824", "23559900 14 18336817688762066037", "23569914 152 18125406849477062207", "23572383 38 18339627993586122262", "3178227 256 18194416502825396241", "32027 91 18267015249619918839", "3383291 50 18267587893050283113", "3421961 26 18052823842844965065", "345986 75 17629783402763588475", "395649 100 18265341604339625894", "4017518 198 17400361144641955534", "404807 14 18339934791907022323", "44062 13 18334011679380273879", "463206 1 18335425711363247043", "49967989 163 18266474105278750406", "508706 21 17984430637742662862", "5309563 4 18197787802083400468", "613672 6 18342164570879633382", "6673363 416 18270980007662738764", "6700243 42 16300898290800204583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53869, 10, -2 }, { 1142, 10, -2 }, { 689, 10, -2 }, { 125, 10, -2 }, { 1171, 10, -2 }, { 409, 10, -2 }, { -8, 10, -2 }, { -1834, 10, -2 }, { -102, 10, -2 }, { -317, 10, -2 }, { 191, 10, -2 }, { 19, 10, -2 }, { -2, 10, -1 }, { 96, 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 { 1168715, 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 { 2916, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 22, 55, 50, 75, 20, 82, 7, 70, 23, 51, 4, 67, 35, 43, 78, 42, 60, 74, 38, 12, 34, 9, 41, 47, 26, 80, 44, 17, 59, 58, 71, 48, 40, 79, 3, 25, 81, 72, 30, 68, 10, 5, 64, 46, 32, 8, 62, 24, 33, 52, 57, 63, 15, 21, 13, 69, 56, 54, 84, 85, 36, 83, 66, 76, 53, 18, 86, 77, 39, 49, 29, 19, 73, 31, 37, 11, 27, 14, 28, 6, 16, 65, 2, 45 } } } } }, 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 { "37", "1 -0.56", "10 0.33", "11 0.28", "12 0.28", "13 0.57", "14 0.12", "15 0.09", "16 0.36", "17 0.12", "18 0.18", "19 -0.15", "2 -0.57", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.57", "39 0.37", "4 -0.81", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 -0.55", "7 -0.63", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 1 4 8 9 11 12 rings", "6 14 15 19 21 25 26 rings", "6 17 18 22 23 24 27 rings", "6 6 7 16 17 18 20 rings" } } }, count { heavy-atom 28, 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 132 } } }