PC-Compounds ::= { { id { id cid 70629573 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 49, 16, 50, 15, 16, 6, 7, 9, 27, 8, 10, 28, 11, 12, 15, 13, 14, 16, 17, 19, 18, 20, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 21, 41, 22, 42, 23, 43, 24, 44, 25, 45, 26, 46, 25, 47, 26, 48, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 10, below 28, 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 }, conformers { { x { { -25799, 10, -4 }, { -24096, 10, -4 }, { -38374, 10, -4 }, { -379, 10, -2 }, { -2956, 10, -4 }, { -2775, 10, -4 }, { -14932, 10, -4 }, { -14425, 10, -4 }, { 10454, 10, -4 }, { 10899, 10, -4 }, { -11379, 10, -4 }, { -19057, 10, -4 }, { -18907, 10, -4 }, { -10618, 10, -4 }, { -27546, 10, -4 }, { -26852, 10, -4 }, { 14423, 10, -4 }, { 15171, 10, -4 }, { 18679, 10, -4 }, { 19016, 10, -4 }, { 26618, 10, -4 }, { 2756, 10, -3 }, { 30873, 10, -4 }, { 31404, 10, -4 }, { 34843, 10, -4 }, { 35677, 10, -4 }, { -4034, 10, -4 }, { -3805, 10, -4 }, { -20068, 10, -4 }, { -9117, 10, -4 }, { -3327, 10, -4 }, { -24042, 10, -4 }, { -26126, 10, -4 }, { -10342, 10, -4 }, { -25963, 10, -4 }, { -24024, 10, -4 }, { -10328, 10, -4 }, { -19202, 10, -4 }, { -815, 10, -3 }, { -2548, 10, -4 }, { 8388, 10, -4 }, { 9191, 10, -4 }, { 15659, 10, -4 }, { 15779, 10, -4 }, { 29753, 10, -4 }, { 30925, 10, -4 }, { 37189, 10, -4 }, { 37639, 10, -4 }, { -34028, 10, -4 }, { -31956, 10, -4 }, { 44328, 10, -4 }, { 45312, 10, -4 } }, y { { 20769, 10, -4 }, { -21113, 10, -4 }, { 11526, 10, -4 }, { -12465, 10, -4 }, { 7608, 10, -4 }, { -7804, 10, -4 }, { 16697, 10, -4 }, { -17204, 10, -4 }, { 14642, 10, -4 }, { -14442, 10, -4 }, { 31838, 10, -4 }, { 12948, 10, -4 }, { -13386, 10, -4 }, { -32192, 10, -4 }, { 15892, 10, -4 }, { -16592, 10, -4 }, { 25174, 10, -4 }, { -24865, 10, -4 }, { 10502, 10, -4 }, { -10033, 10, -4 }, { 31567, 10, -4 }, { -30878, 10, -4 }, { 16894, 10, -4 }, { -16044, 10, -4 }, { 27426, 10, -4 }, { -26466, 10, -4 }, { 7568, 10, -4 }, { -7779, 10, -4 }, { 3761, 10, -3 }, { 35963, 10, -4 }, { 34146, 10, -4 }, { 3373, 10, -4 }, { 2029, 10, -3 }, { 12882, 10, -4 }, { -20783, 10, -4 }, { -3864, 10, -4 }, { -13136, 10, -4 }, { -38136, 10, -4 }, { -36343, 10, -4 }, { -3428, 10, -3 }, { 28263, 10, -4 }, { -28172, 10, -4 }, { 3003, 10, -4 }, { -2625, 10, -4 }, { 39705, 10, -4 }, { -38935, 10, -4 }, { 13806, 10, -4 }, { -12748, 10, -4 }, { 20217, 10, -4 }, { -2068, 10, -3 }, { 32417, 10, -4 }, { -31163, 10, -4 } }, z { { -1787, 10, -3 }, { 17945, 10, -4 }, { -1563, 10, -4 }, { 2155, 10, -4 }, { -2229, 10, -4 }, { 2174, 10, -4 }, { 3518, 10, -4 }, { -3711, 10, -4 }, { 231, 10, -4 }, { -28, 10, -3 }, { 3879, 10, -4 }, { 17941, 10, -4 }, { -1798, 10, -3 }, { -4164, 10, -4 }, { -5311, 10, -4 }, { 5425, 10, -4 }, { -8008, 10, -4 }, { 7948, 10, -4 }, { 10707, 10, -4 }, { -1073, 10, -3 }, { -5771, 10, -4 }, { 5724, 10, -4 }, { 12946, 10, -4 }, { -12955, 10, -4 }, { 4706, 10, -4 }, { -4727, 10, -4 }, { -1316, 10, -3 }, { 13104, 10, -4 }, { 7349, 10, -4 }, { -5989, 10, -4 }, { 10929, 10, -4 }, { 18817, 10, -4 }, { 22015, 10, -4 }, { 24578, 10, -4 }, { -21974, 10, -4 }, { -18659, 10, -4 }, { -24788, 10, -4 }, { -7601, 10, -4 }, { 5645, 10, -4 }, { -11266, 10, -4 }, { -16497, 10, -4 }, { 16393, 10, -4 }, { 17944, 10, -4 }, { -17967, 10, -4 }, { -12244, 10, -4 }, { 12183, 10, -4 }, { 21224, 10, -4 }, { -21215, 10, -4 }, { -23181, 10, -4 }, { 23798, 10, -4 }, { 6463, 10, -4 }, { -6474, 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 "0435B8C500000001" }, { 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 { 1234344, 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 { 56061, 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 { "10930396 42 17249447766703608322", "10967382 1 18267586990500255210", "1100329 8 18267308621038243745", "11578080 2 17604977144751025756", "11680986 33 18411134714633258217", "12035758 1 18266457594595568376", "12156800 1 12552210736297055083", "12553582 1 17907584623014628834", "12788726 201 17544756729763680074", "13122387 1 17979637827543239140", "13140716 1 18341059519123333979", "13149001 5 18266737982924453820", "13583140 156 16664053516098361730", "14178342 30 17696199479442724707", "14223421 5 18409734001254634514", "14790565 3 17620207433970302048", "14955137 171 17552953657097865536", "15219462 58 16226052235904127416", "15420108 30 17915201198270669091", "1601671 61 17478047159882146145", "16752209 62 18051398871359418448", "16945 1 17614862711661907870", "17492 54 18047477716362301396", "18981168 100 18334858328818141316", "19591789 44 17256810521068371794", "20028762 73 16760299683227728654", "20510252 161 17910675702462076328", "20600515 1 17770231461962778934", "20691752 17 18043794408338934429", "20905425 154 18200316640299342758", "21421861 104 18335135440145386163", "22182313 1 18408037420854047477", "2334 1 18412262869387284193", "23419403 2 16254952821682568766", "23558518 356 18270680853471567377", "23559900 14 18410851019131990745", "23566358 2 18413669123389920716", "2748010 2 18411418401507479311", "2818148 4 18121818051058048782", "3027735 51 18124872614624298268", "3178227 256 17905063451996877585", "350125 39 18340219530398715233", "484985 159 15298223658315776312", "589210 1 18413107264247363844", "59755656 215 18340772653815136116", "70251023 43 18343586252326071695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51159, 10, -2 }, { 586, 10, -2 }, { 474, 10, -2 }, { 142, 10, -2 }, { 31, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -4, 10, -2 }, { 3, 10, -2 }, { -239, 10, -2 }, { 0, 10, 0 }, { 35, 10, -2 }, { -1, 10, -2 }, { 58, 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 { 1084372, 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 { 2832, 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, 118, 101, 123, 106, 34, 56, 36, 5, 51, 117, 28, 108, 76, 92, 47, 70, 41, 120, 16, 45, 62, 110, 88, 7, 64, 119, 21, 121, 81, 94, 86, 43, 3, 95, 77, 6, 55, 99, 100, 111, 124, 23, 109, 61, 31, 37, 10, 75, 112, 44, 18, 65, 74, 115, 66, 50, 122, 91, 40, 68, 102, 4, 57, 39, 53, 60, 52, 90, 38, 116, 72, 69, 32, 98, 97, 73, 20, 84, 2, 105, 48, 114, 12, 87, 78, 35, 46, 63, 107, 14, 93, 104, 82, 113, 85, 9, 67, 80, 54, 79, 89, 26, 103, 96, 19, 71, 83, 42, 30, 27, 22, 8, 13, 49, 29, 33, 58, 59, 15, 11, 17, 24, 25 } } } } }, 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 { "34", "1 -0.65", "10 -0.14", "15 0.66", "16 0.66", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 0.14", "50 0.5", "51 0.15", "52 0.15", "6 0.14", "7 0.06", "8 0.06", "9 -0.14" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 15 anion", "3 2 4 16 anion", "3 7 11 12 hydrophobe", "3 8 13 14 hydrophobe", "4 5 6 7 8 hydrophobe", "6 10 18 20 22 24 26 rings", "6 9 17 19 21 23 25 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }