PC-Compounds ::= { { id { id cid 71180218 }, 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 }, element { f, f, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 20, 23, 10, 15, 37, 9, 17, 10, 17, 18, 25, 29, 33, 9, 10, 13, 12, 12, 14, 16, 34, 14, 35, 36, 18, 38, 39, 20, 21, 19, 22, 26, 29, 23, 24, 40, 28, 41, 27, 27, 42, 30, 31, 32, 43, 44, 30, 45, 46, 47, 48, 49, 50, 33, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -44338, 10, -4 }, { -71316, 10, -4 }, { 15327, 10, -4 }, { -2383, 10, -4 }, { 17229, 10, -4 }, { 45603, 10, -4 }, { 22703, 10, -4 }, { -4752, 10, -4 }, { -10201, 10, -4 }, { 9111, 10, -4 }, { -32335, 10, -4 }, { -24042, 10, -4 }, { -13024, 10, -4 }, { -26823, 10, -4 }, { 28526, 10, -4 }, { -46674, 10, -4 }, { 10905, 10, -4 }, { 38673, 10, -4 }, { 19211, 10, -4 }, { -5219, 10, -3 }, { -54984, 10, -4 }, { 40423, 10, -4 }, { -66015, 10, -4 }, { -6881, 10, -3 }, { 5472, 10, -3 }, { 31325, 10, -4 }, { -74326, 10, -4 }, { 49894, 10, -4 }, { 15386, 10, -4 }, { 57222, 10, -4 }, { 62407, 10, -4 }, { 39132, 10, -4 }, { 34417, 10, -4 }, { -28402, 10, -4 }, { -9071, 10, -4 }, { -33068, 10, -4 }, { 11313, 10, -4 }, { 29396, 10, -4 }, { 30713, 10, -4 }, { -50893, 10, -4 }, { 34657, 10, -4 }, { -75283, 10, -4 }, { 349, 10, -2 }, { -8509, 10, -3 }, { 5156, 10, -3 }, { 6116, 10, -4 }, { 64637, 10, -4 }, { 60553, 10, -4 }, { 59448, 10, -4 }, { 73132, 10, -4 }, { 48604, 10, -4 }, { 4013, 10, -3 } }, y { { 4279, 10, -4 }, { 7039, 10, -4 }, { -22123, 10, -4 }, { 14767, 10, -4 }, { 1139, 10, -4 }, { -11602, 10, -4 }, { 46667, 10, -4 }, { -8909, 10, -4 }, { 3865, 10, -4 }, { -9566, 10, -4 }, { -6295, 10, -4 }, { 4923, 10, -4 }, { -20237, 10, -4 }, { -1889, 10, -3 }, { -23389, 10, -4 }, { -4792, 10, -4 }, { 12812, 10, -4 }, { -23104, 10, -4 }, { 24532, 10, -4 }, { 513, 10, -4 }, { -8655, 10, -4 }, { -34354, 10, -4 }, { 1959, 10, -4 }, { -721, 10, -3 }, { -11402, 10, -4 }, { 25319, 10, -4 }, { -1902, 10, -4 }, { -33762, 10, -4 }, { 35379, 10, -4 }, { -22104, 10, -4 }, { 1267, 10, -4 }, { 36769, 10, -4 }, { 47069, 10, -4 }, { 14789, 10, -4 }, { -3021, 10, -3 }, { -27762, 10, -4 }, { -30134, 10, -4 }, { -32925, 10, -4 }, { -15631, 10, -4 }, { -12756, 10, -4 }, { -43405, 10, -4 }, { -10203, 10, -4 }, { 17208, 10, -4 }, { -776, 10, -4 }, { -4237, 10, -3 }, { 35485, 10, -4 }, { -21522, 10, -4 }, { 5481, 10, -4 }, { 8736, 10, -4 }, { -585, 10, -4 }, { 3761, 10, -3 }, { 56213, 10, -4 } }, z { { -19525, 10, -4 }, { -21676, 10, -4 }, { 9078, 10, -4 }, { 288, 10, -3 }, { 6098, 10, -4 }, { 1677, 10, -4 }, { -5963, 10, -4 }, { 5879, 10, -4 }, { 3783, 10, -4 }, { 6954, 10, -4 }, { 3567, 10, -4 }, { 2656, 10, -4 }, { 6807, 10, -4 }, { 5645, 10, -4 }, { 1434, 10, -3 }, { 2335, 10, -4 }, { 4087, 10, -4 }, { 3248, 10, -4 }, { 311, 10, -3 }, { -9327, 10, -4 }, { 12851, 10, -4 }, { -4649, 10, -4 }, { -10471, 10, -4 }, { 11706, 10, -4 }, { -8304, 10, -4 }, { 9891, 10, -4 }, { 44, 10, -4 }, { -14813, 10, -4 }, { -4617, 10, -4 }, { -16741, 10, -4 }, { -10078, 10, -4 }, { 8754, 10, -4 }, { 775, 10, -4 }, { 1093, 10, -4 }, { 8502, 10, -4 }, { 6345, 10, -4 }, { 4335, 10, -4 }, { 1969, 10, -3 }, { 21787, 10, -4 }, { 22055, 10, -4 }, { -3064, 10, -4 }, { 19898, 10, -4 }, { 16185, 10, -4 }, { -85, 10, -3 }, { -21218, 10, -4 }, { -10278, 10, -4 }, { -24636, 10, -4 }, { -20009, 10, -4 }, { -2637, 10, -4 }, { -8914, 10, -4 }, { 13958, 10, -4 }, { -439, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E1FBA00000001" }, { 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 { 1089275, 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 { 5092, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18265615566943704059", "10290309 65 17690572200633729856", "10411042 1 18193554472227666746", "10675989 125 18268434706014594752", "10816530 90 18261673761880814808", "11297010 23 18268421506936217532", "11377469 6 17987234435168831363", "11386260 185 18337377297890743493", "11621639 179 18042393652475056997", "12166972 35 18060139804100508619", "12403259 415 18040709273901983459", "12788726 201 17901676969094213298", "13533116 47 18130787888413719224", "13540713 4 18116161141470321451", "1361 2 18272373057864969262", "13757389 114 17479755818374419440", "14068700 675 17988077777418863258", "14117953 113 18340774836597824676", "14415361 349 17632860832905072966", "14790565 3 17402622848867159216", "14840074 17 17775002341326174039", "14931854 50 18262257542736845758", "15183329 4 18411983529336809019", "15198563 99 18123198900851564164", "15400415 2 17692255548936591928", "15439362 3 18267025149324194752", "15475509 8 18127423258294380091", "15927050 60 17981049927244817654", "15968369 26 18191872426006484244", "16988056 13 18408321099228687140", "16994733 274 15140972746087743886", "18365409 1 17199120907281407185", "20642791 35 18409166640696906634", "21033648 29 17531238479465854483", "21049683 271 18187941580851601404", "21365058 113 18338526235236653326", "21781055 127 16414656899525730739", "21792961 116 17968949574132376962", "22121540 332 17677591121267939726", "22311459 1 18338801117987976763", "23522609 53 17274004396146032362", "23559900 14 18411136973765015698", "23576562 1 18336262431802084343", "244849 19 17749968772406451419", "24771293 8 18272362071475146608", "24771750 20 18045518653309495748", "3534868 343 18118980083521537310", "376196 1 17903910403121338760", "394071 54 18341609343556478858", "4017518 198 17985552393850154724", "4093350 32 17418098736824912504", "4144715 1 18115313392741657545", "5081480 168 18261945293433106077", "6669772 16 18268713994852269564" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63967, 10, -2 }, { 1772, 10, -2 }, { 502, 10, -2 }, { 14, 10, -1 }, { 2499, 10, -2 }, { 563, 10, -2 }, { 48, 10, -2 }, { -604, 10, -2 }, { 65, 10, -1 }, { -1208, 10, -2 }, { 22, 10, -2 }, { 7, 10, -1 }, { -37, 10, -2 }, { 246, 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 { 1436253, 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 { 3378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 156, 234, 110, 127, 202, 17, 129, 55, 180, 212, 85, 118, 49, 93, 123, 216, 232, 214, 128, 188, 241, 145, 138, 154, 68, 47, 220, 107, 245, 131, 223, 165, 244, 187, 113, 65, 48, 189, 80, 198, 62, 58, 64, 72, 79, 225, 140, 204, 130, 178, 146, 57, 249, 61, 177, 152, 218, 148, 73, 201, 191, 92, 236, 97, 179, 193, 237, 100, 221, 137, 133, 243, 175, 150, 69, 226, 83, 45, 21, 41, 209, 86, 103, 50, 26, 38, 142, 235, 109, 195, 190, 7, 149, 203, 53, 197, 228, 27, 210, 168, 230, 14, 160, 119, 147, 143, 117, 43, 104, 91, 199, 90, 25, 200, 233, 141, 6, 78, 121, 82, 96, 151, 224, 231, 211, 5, 194, 250, 34, 239, 37, 206, 207, 10, 184, 173, 217, 120, 51, 18, 24, 172, 182, 153, 63, 32, 2, 171, 111, 163, 31, 192, 15, 205, 98, 136, 246, 19, 242, 76, 174, 219, 70, 13, 162, 213, 95, 101, 114, 36, 155, 84, 52, 77, 161, 186, 11, 30, 105, 240, 251, 16, 23, 185, 247, 94, 115, 112, 124, 44, 181, 66, 28, 12, 238, 169, 166, 71, 248, 81, 88, 46, 158, 144, 42, 167, 3, 139, 170, 22, 89, 215, 183, 126, 74, 135, 164, 99, 8, 159, 125, 20, 75, 229, 176, 40, 59, 122, 54, 35, 116, 134, 208, 102, 106, 227, 60, 39, 108, 87, 4, 196, 157, 29, 56, 222, 9, 132, 67, 33 } } } } }, 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 { "43", "1 -0.19", "10 0.41", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.51", "17 0.62", "18 0.17", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.87", "30 -0.15", "31 0.14", "32 -0.15", "33 0.16", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "51 0.15", "52 0.15", "6 -0.62", "7 -0.62", "9 0.31" } }, { 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 { 5, 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 { "10", "1 3 donor", "1 6 acceptor", "1 7 acceptor", "3 3 5 10 cation", "3 4 5 17 cation", "6 16 20 21 23 24 27 rings", "6 4 5 8 9 10 17 rings", "6 6 18 22 25 28 30 rings", "6 7 19 26 29 32 33 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 3 } } }