PC-Compounds ::= { { id { id cid 70698665 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 17, 17, 21, 9, 14, 18, 10, 17, 42, 18, 22, 11, 12, 13, 9, 10, 15, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 21, 22, 20, 41, 19, 40, 43, 20, 44, 45, 23, 46, 24, 25, 26, 47, 27, 48, 28, 49, 28, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -31048, 10, -4 }, { -3905, 10, -3 }, { 11368, 10, -4 }, { 1776, 10, -4 }, { -23032, 10, -4 }, { -5471, 10, -4 }, { -39576, 10, -4 }, { -7313, 10, -4 }, { 3572, 10, -4 }, { -21343, 10, -4 }, { -54076, 10, -4 }, { -35919, 10, -4 }, { -37217, 10, -4 }, { 6948, 10, -4 }, { -5279, 10, -4 }, { 16491, 10, -4 }, { -31733, 10, -4 }, { -5607, 10, -4 }, { 18526, 10, -4 }, { 764, 10, -3 }, { 15297, 10, -4 }, { 2339, 10, -4 }, { 29234, 10, -4 }, { 36807, 10, -4 }, { 34544, 10, -4 }, { 49692, 10, -4 }, { 47428, 10, -4 }, { 55002, 10, -4 }, { -28394, 10, -4 }, { -24569, 10, -4 }, { -60931, 10, -4 }, { -57147, 10, -4 }, { -55933, 10, -4 }, { -40272, 10, -4 }, { -25054, 10, -4 }, { -39507, 10, -4 }, { -43442, 10, -4 }, { -2671, 10, -3 }, { -39375, 10, -4 }, { 25114, 10, -4 }, { -13639, 10, -4 }, { -17885, 10, -4 }, { -10637, 10, -4 }, { 28583, 10, -4 }, { 9226, 10, -4 }, { 4157, 10, -4 }, { 32927, 10, -4 }, { 29109, 10, -4 }, { 55593, 10, -4 }, { 51586, 10, -4 }, { 65038, 10, -4 } }, y { { -11058, 10, -4 }, { 983, 10, -4 }, { -3934, 10, -4 }, { 8501, 10, -4 }, { 9654, 10, -4 }, { -5968, 10, -4 }, { -21943, 10, -4 }, { 27702, 10, -4 }, { 20588, 10, -4 }, { 22549, 10, -4 }, { -17154, 10, -4 }, { -26566, 10, -4 }, { -33142, 10, -4 }, { -3622, 10, -4 }, { 39865, 10, -4 }, { 25637, 10, -4 }, { -16, 10, -4 }, { 6597, 10, -4 }, { 37801, 10, -4 }, { 44915, 10, -4 }, { -6244, 10, -4 }, { -12392, 10, -4 }, { -11889, 10, -4 }, { -1419, 10, -3 }, { -14825, 10, -4 }, { -19427, 10, -4 }, { -2006, 10, -3 }, { -22361, 10, -4 }, { 29215, 10, -4 }, { 22329, 10, -4 }, { -25712, 10, -4 }, { -10926, 10, -4 }, { -11365, 10, -4 }, { -36426, 10, -4 }, { -27419, 10, -4 }, { -20076, 10, -4 }, { -41904, 10, -4 }, { -36264, 10, -4 }, { -29702, 10, -4 }, { 20322, 10, -4 }, { 45548, 10, -4 }, { 7703, 10, -4 }, { 14619, 10, -4 }, { 41745, 10, -4 }, { 54388, 10, -4 }, { -23024, 10, -4 }, { -11999, 10, -4 }, { -13025, 10, -4 }, { -21217, 10, -4 }, { -22305, 10, -4 }, { -26427, 10, -4 } }, z { { 958, 10, -3 }, { -8266, 10, -4 }, { 16245, 10, -4 }, { -10325, 10, -4 }, { 6104, 10, -4 }, { -25533, 10, -4 }, { 6011, 10, -4 }, { 1236, 10, -4 }, { -3811, 10, -4 }, { -187, 10, -4 }, { 6584, 10, -4 }, { -8085, 10, -4 }, { 16122, 10, -4 }, { -672, 10, -3 }, { 7754, 10, -4 }, { -2339, 10, -4 }, { 153, 10, -3 }, { -21673, 10, -4 }, { 418, 10, -3 }, { 9226, 10, -4 }, { 4572, 10, -4 }, { -16254, 10, -4 }, { 3416, 10, -4 }, { 14901, 10, -4 }, { -9143, 10, -4 }, { 13828, 10, -4 }, { -10218, 10, -4 }, { 1268, 10, -4 }, { 4929, 10, -4 }, { -10638, 10, -4 }, { 6589, 10, -4 }, { -1854, 10, -4 }, { 15706, 10, -4 }, { -10112, 10, -4 }, { -923, 10, -3 }, { -1611, 10, -3 }, { 14034, 10, -4 }, { 16073, 10, -4 }, { 26302, 10, -4 }, { -6292, 10, -4 }, { 11744, 10, -4 }, { 14644, 10, -4 }, { -26911, 10, -4 }, { 5305, 10, -4 }, { 14296, 10, -4 }, { -16932, 10, -4 }, { 24811, 10, -4 }, { -18354, 10, -4 }, { 22769, 10, -4 }, { -19997, 10, -4 }, { 43, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C6A900000001" }, { 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 { 956841, 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 { 40596, 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 { "10074138 170 17906999695793020104", "10906281 52 17840876174458494549", "1100329 8 18337393721397296433", "11552529 35 18190740821877092730", "11578080 2 17749654277605514109", "12035759 4 11026612269537939840", "12082328 90 18196373608090455406", "12633257 1 18340782450830717049", "12788726 201 18336281054595786150", "12969540 37 18115867571622942794", "13140716 1 18342462495518024313", "14068700 675 18411133658667870243", "14081887 123 18124032334474925866", "14713325 29 17911241620601473638", "14787075 74 18188502383954416276", "14844126 61 18191026699031277881", "14955137 171 18270678800682947816", "15163728 17 10231756733937710218", "20101258 96 18271235037528067012", "20600515 1 18192159204624656765", "20775530 9 17895196670571606595", "21033648 29 17417514818461844723", "21344244 181 9099505919010186936", "21452121 71 18261402143173436385", "22956985 138 18118684563346783242", "23419403 2 18043227206346603005", "23559900 14 18336819879490565345", "25222932 49 17333379403358984143", "3178227 256 18120386350614914033", "3552219 110 18115043952115409382", "392239 28 18335135354984174392", "469060 322 17915713471166357182", "57091435 65 18125725840111257141", "57527452 28 15839830008157696109" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54368, 10, -2 }, { 936, 10, -2 }, { 526, 10, -2 }, { 17, 10, -1 }, { 145, 10, -2 }, { 599, 10, -2 }, { -58, 10, -2 }, { -1295, 10, -2 }, { 268, 10, -2 }, { -13, 10, -2 }, { 19, 10, -1 }, { 12, 10, -2 }, { -72, 10, -2 }, { 66, 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 { 1175705, 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 { 2981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 125, 3, 18, 103, 72, 90, 98, 73, 122, 84, 113, 12, 137, 36, 89, 105, 101, 114, 48, 140, 81, 130, 42, 135, 49, 65, 59, 5, 87, 132, 20, 55, 40, 86, 62, 78, 99, 9, 58, 53, 109, 28, 56, 133, 11, 123, 51, 118, 43, 44, 8, 38, 77, 82, 70, 74, 85, 71, 7, 111, 16, 119, 54, 33, 139, 10, 30, 106, 127, 46, 128, 76, 41, 102, 112, 32, 64, 24, 83, 31, 143, 142, 94, 136, 17, 75, 91, 88, 104, 67, 126, 57, 107, 4, 121, 92, 108, 95, 63, 124, 116, 79, 37, 50, 45, 61, 21, 93, 6, 131, 19, 97, 39, 100, 96, 52, 29, 13, 134, 26, 117, 129, 27, 110, 138, 34, 66, 120, 15, 115, 69, 60, 68, 80, 14, 141, 25, 22, 47, 23, 2, 35 } } } } }, 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 -0.43", "10 0.44", "14 -0.24", "15 -0.15", "16 -0.15", "17 0.78", "18 0.04", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 0.08", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 0.33", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.57", "7 0.28", "8 -0.14", "9 -0.02" } }, { 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 { 8, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 6 18 cation", "4 7 11 12 13 hydrophobe", "5 4 6 14 18 22 rings", "6 23 24 25 26 27 28 rings", "6 8 9 15 16 19 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 2 } } }