PC-Compounds ::= { { id { id cid 69798893 }, 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, 59, 60, 61, 62, 63, 64, 65 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 13, 13, 19, 44, 16, 25, 26, 22, 27, 59, 29, 32, 7, 8, 34, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 12, 13, 14, 15, 17, 42, 18, 43, 17, 18, 45, 46, 20, 21, 23, 47, 24, 48, 23, 24, 49, 50, 51, 52, 53, 54, 55, 56, 28, 57, 58, 29, 60, 61, 30, 31, 62, 33, 63, 33, 64, 65 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 24233, 10, -4 }, { 18471, 10, -4 }, { 15581, 10, -4 }, { -37667, 10, -4 }, { -65285, 10, -4 }, { 69589, 10, -4 }, { 62855, 10, -4 }, { 60705, 10, -4 }, { 49467, 10, -4 }, { 46195, 10, -4 }, { 41192, 10, -4 }, { 38241, 10, -4 }, { 2705, 10, -3 }, { 36883, 10, -4 }, { 32075, 10, -4 }, { 23191, 10, -4 }, { 29358, 10, -4 }, { 2455, 10, -3 }, { 4315, 10, -4 }, { -2481, 10, -4 }, { -2832, 10, -4 }, { -2357, 10, -3 }, { -16423, 10, -4 }, { -16774, 10, -4 }, { 9133, 10, -4 }, { 14171, 10, -4 }, { -45264, 10, -4 }, { -60216, 10, -4 }, { -65587, 10, -4 }, { -70468, 10, -4 }, { -75355, 10, -4 }, { -70119, 10, -4 }, { -75214, 10, -4 }, { 71678, 10, -4 }, { 79233, 10, -4 }, { 6938, 10, -3 }, { 61245, 10, -4 }, { 61328, 10, -4 }, { 64823, 10, -4 }, { 51325, 10, -4 }, { 43872, 10, -4 }, { 4153, 10, -3 }, { 33109, 10, -4 }, { 22558, 10, -4 }, { 28582, 10, -4 }, { 19973, 10, -4 }, { 2372, 10, -4 }, { 2343, 10, -4 }, { -21319, 10, -4 }, { -22227, 10, -4 }, { 3592, 10, -4 }, { 16493, 10, -4 }, { 1863, 10, -4 }, { 8013, 10, -4 }, { 9241, 10, -4 }, { 23901, 10, -4 }, { -43394, 10, -4 }, { -42436, 10, -4 }, { -42405, 10, -4 }, { -62204, 10, -4 }, { -65766, 10, -4 }, { -70519, 10, -4 }, { -79263, 10, -4 }, { -69781, 10, -4 }, { -7897, 10, -3 } }, y { { -23725, 10, -4 }, { -14054, 10, -4 }, { 43549, 10, -4 }, { -15695, 10, -4 }, { -2096, 10, -4 }, { -14136, 10, -4 }, { -26981, 10, -4 }, { -2003, 10, -4 }, { -2899, 10, -3 }, { -415, 10, -3 }, { -16433, 10, -4 }, { 8244, 10, -4 }, { -1853, 10, -3 }, { 16312, 10, -4 }, { 11903, 10, -4 }, { 31695, 10, -4 }, { 28037, 10, -4 }, { 23627, 10, -4 }, { -1447, 10, -3 }, { -19858, 10, -4 }, { -9494, 10, -4 }, { -15288, 10, -4 }, { -20266, 10, -4 }, { -9901, 10, -4 }, { 47437, 10, -4 }, { 5204, 10, -3 }, { -21072, 10, -4 }, { -20814, 10, -4 }, { -6866, 10, -4 }, { 23, 10, -3 }, { 13047, 10, -4 }, { 10398, 10, -4 }, { 18302, 10, -4 }, { -14766, 10, -4 }, { -12898, 10, -4 }, { -35573, 10, -4 }, { -2656, 10, -3 }, { 364, 10, -4 }, { 6585, 10, -4 }, { -32648, 10, -4 }, { -36829, 10, -4 }, { 13591, 10, -4 }, { 5825, 10, -4 }, { -10161, 10, -4 }, { 33956, 10, -4 }, { 26047, 10, -4 }, { -23886, 10, -4 }, { -526, 10, -3 }, { -2452, 10, -3 }, { -5984, 10, -4 }, { 56826, 10, -4 }, { 49073, 10, -4 }, { 39896, 10, -4 }, { 6085, 10, -3 }, { 46708, 10, -4 }, { 55785, 10, -4 }, { -15354, 10, -4 }, { -31507, 10, -4 }, { -1215, 10, -3 }, { -26708, 10, -4 }, { -25714, 10, -4 }, { -3951, 10, -4 }, { 18933, 10, -4 }, { 14032, 10, -4 }, { 2827, 10, -3 } }, z { { 16389, 10, -4 }, { -4297, 10, -4 }, { 2313, 10, -4 }, { -4178, 10, -4 }, { -11198, 10, -4 }, { -1313, 10, -4 }, { -5949, 10, -4 }, { -413, 10, -3 }, { 1159, 10, -4 }, { -402, 10, -4 }, { 2057, 10, -4 }, { 304, 10, -4 }, { 563, 10, -3 }, { -10994, 10, -4 }, { 12269, 10, -4 }, { 1639, 10, -4 }, { -10326, 10, -4 }, { 12937, 10, -4 }, { -4263, 10, -4 }, { 6661, 10, -4 }, { -1516, 10, -3 }, { -4204, 10, -4 }, { 6692, 10, -4 }, { -1513, 10, -3 }, { 14697, 10, -4 }, { -935, 10, -3 }, { 6681, 10, -4 }, { 3548, 10, -4 }, { 1448, 10, -4 }, { 12302, 10, -4 }, { 10029, 10, -4 }, { -13019, 10, -4 }, { -2843, 10, -4 }, { 9443, 10, -4 }, { -6366, 10, -4 }, { -4026, 10, -4 }, { -16797, 10, -4 }, { -14829, 10, -4 }, { 132, 10, -3 }, { 11338, 10, -4 }, { -4087, 10, -4 }, { -20438, 10, -4 }, { 21226, 10, -4 }, { -12769, 10, -4 }, { -19392, 10, -4 }, { 22478, 10, -4 }, { 15441, 10, -4 }, { -2373, 10, -3 }, { 15401, 10, -4 }, { -23679, 10, -4 }, { 13603, 10, -4 }, { 22648, 10, -4 }, { 17913, 10, -4 }, { -7223, 10, -4 }, { -17555, 10, -4 }, { -12721, 10, -4 }, { 15856, 10, -4 }, { 8523, 10, -4 }, { -12414, 10, -4 }, { -55, 10, -2 }, { 11645, 10, -4 }, { 2231, 10, -3 }, { 18275, 10, -4 }, { -23237, 10, -4 }, { -4847, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04290BED00000001" }, { 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 { 1132225, 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 { 50747, 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 { "10462385 53 10303811030089413669", "10763959 59 18410574019885826977", "11070050 100 16805313410300673803", "11456790 92 18113615668882965338", "12422481 6 18113897191689833245", "13347071 3 18200313217564491825", "13878862 14 18263904657856289589", "13944108 23 18263086664213854684", "14849402 71 18336271227462433197", "15183329 4 11167940252088935799", "15297060 5 14779549019410511064", "15419008 47 18040432157832172189", "15439362 3 18051693545456646496", "17138139 8 17190895456847076964", "18335252 114 18340760473198395911", "19301679 30 18123185707061092658", "19302320 297 18269288893869185641", "21133410 127 17680982212987822765", "21133410 62 17611176066924323501", "21133410 90 17131823249055537873", "21792938 324 18199445754656573120", "22122407 14 18340498849961038387", "23559900 14 18337668714909771762", "249057 3 18343019990936923798", "2838139 119 18131631188937612193", "3103668 31 18119532037994359236", "4144715 1 18116439330881459507", "4340502 62 8070025571505486274", "4625314 4 18340203099078382471", "58902169 19 18059565898033921791", "6086070 43 18341904021030781915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65333, 10, -2 }, { 2049, 10, -2 }, { 544, 10, -2 }, { 134, 10, -2 }, { 3589, 10, -2 }, { 863, 10, -2 }, { 0, 10, 0 }, { -515, 10, -2 }, { 35, 10, -2 }, { -54, 10, -1 }, { -61, 10, -2 }, { 55, 10, -2 }, { 44, 10, -2 }, { 24, 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 { 1400885, 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 { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 78, 25, 16, 27, 69, 38, 49, 50, 87, 62, 20, 35, 44, 36, 101, 108, 89, 102, 46, 75, 58, 64, 29, 11, 7, 70, 18, 67, 59, 95, 63, 57, 99, 97, 110, 91, 53, 90, 4, 82, 68, 80, 105, 106, 26, 17, 77, 33, 72, 73, 3, 12, 79, 98, 9, 104, 92, 5, 74, 66, 111, 94, 47, 8, 42, 109, 21, 43, 14, 83, 19, 60, 55, 84, 56, 37, 32, 39, 100, 85, 54, 10, 6, 52, 107, 61, 41, 34, 103, 81, 65, 93, 22, 13, 48, 2, 31, 71, 76, 88, 28, 15, 86, 30, 96, 23, 40, 51, 24 } } } } }, 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 { "45", "1 -0.57", "10 -0.17", "11 -0.12", "12 0.03", "13 0.62", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.55", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.37", "26 0.37", "27 0.37", "28 0.14", "29 0.17", "3 -0.84", "30 -0.15", "31 -0.15", "32 0.16", "33 -0.15", "4 -0.87", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "59 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "8 0.14", "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 { 98, 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 2 donor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 12 14 15 16 17 18 rings", "6 19 20 21 22 23 24 rings", "6 5 29 30 31 32 33 rings", "6 6 7 8 9 10 11 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 4 } } }