PC-Compounds ::= { { id { id cid 57825372 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 28, 28, 28, 27, 28, 9, 10, 13, 11, 12, 14, 13, 17, 16, 17, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 37, 38, 39, 16, 18, 19, 20, 21, 40, 22, 41, 23, 24, 22, 42, 43, 25, 44, 26, 45, 27, 46, 27, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 75821, 10, -4 }, { 58441, 10, -4 }, { 62978, 10, -4 }, { 55331, 10, -4 }, { -29687, 10, -4 }, { -47402, 10, -4 }, { -7316, 10, -4 }, { -1338, 10, -4 }, { -28961, 10, -4 }, { -35632, 10, -4 }, { -42511, 10, -4 }, { -48968, 10, -4 }, { -20182, 10, -4 }, { -60082, 10, -4 }, { -2438, 10, -3 }, { -14285, 10, -4 }, { 1442, 10, -4 }, { -37884, 10, -4 }, { -18098, 10, -4 }, { 15324, 10, -4 }, { -41412, 10, -4 }, { -31506, 10, -4 }, { 24084, 10, -4 }, { 20009, 10, -4 }, { 37529, 10, -4 }, { 33453, 10, -4 }, { 42213, 10, -4 }, { 63017, 10, -4 }, { -2124, 10, -3 }, { -26112, 10, -4 }, { -3739, 10, -3 }, { -28654, 10, -4 }, { -41297, 10, -4 }, { -49725, 10, -4 }, { -56392, 10, -4 }, { -52582, 10, -4 }, { -63547, 10, -4 }, { -67942, 10, -4 }, { -58827, 10, -4 }, { -45821, 10, -4 }, { -10537, 10, -4 }, { -51828, 10, -4 }, { -34173, 10, -4 }, { 20726, 10, -4 }, { 13454, 10, -4 }, { 44306, 10, -4 }, { 36961, 10, -4 } }, y { { -4681, 10, -4 }, { -1317, 10, -4 }, { -21572, 10, -4 }, { -5744, 10, -4 }, { -9017, 10, -4 }, { -3139, 10, -3 }, { -2415, 10, -4 }, { 20891, 10, -4 }, { -1954, 10, -3 }, { -12987, 10, -4 }, { -26501, 10, -4 }, { -2015, 10, -3 }, { 1253, 10, -4 }, { -38487, 10, -4 }, { 14442, 10, -4 }, { 24205, 10, -4 }, { 7763, 10, -4 }, { 18025, 10, -4 }, { 37522, 10, -4 }, { 4294, 10, -4 }, { 31408, 10, -4 }, { 41165, 10, -4 }, { 13218, 10, -4 }, { -8003, 10, -4 }, { 9845, 10, -4 }, { -11376, 10, -4 }, { -2452, 10, -4 }, { -84, 10, -2 }, { -26822, 10, -4 }, { -15245, 10, -4 }, { -4219, 10, -4 }, { -19553, 10, -4 }, { -34883, 10, -4 }, { -19539, 10, -4 }, { -12989, 10, -4 }, { -23786, 10, -4 }, { -42448, 10, -4 }, { -32051, 10, -4 }, { -4709, 10, -3 }, { 10605, 10, -4 }, { 4535, 10, -3 }, { 34216, 10, -4 }, { 51636, 10, -4 }, { 22834, 10, -4 }, { -15142, 10, -4 }, { 16826, 10, -4 }, { -21007, 10, -4 } }, z { { 156, 10, -3 }, { 14374, 10, -4 }, { 6785, 10, -4 }, { -7849, 10, -4 }, { -79, 10, -4 }, { -1337, 10, -4 }, { -1643, 10, -4 }, { -295, 10, -4 }, { 10104, 10, -4 }, { -12905, 10, -4 }, { 11611, 10, -4 }, { -10651, 10, -4 }, { -137, 10, -4 }, { 316, 10, -4 }, { 1335, 10, -4 }, { 1188, 10, -4 }, { -163, 10, -3 }, { 2892, 10, -4 }, { 2635, 10, -4 }, { -3217, 10, -4 }, { 4319, 10, -4 }, { 4189, 10, -4 }, { -9396, 10, -4 }, { 1411, 10, -4 }, { -10949, 10, -4 }, { -142, 10, -4 }, { -6322, 10, -4 }, { 3832, 10, -4 }, { 7314, 10, -4 }, { 19788, 10, -4 }, { -19258, 10, -4 }, { -18258, 10, -4 }, { 18579, 10, -4 }, { 161, 10, -2 }, { -6875, 10, -4 }, { -20347, 10, -4 }, { -9294, 10, -4 }, { 4431, 10, -4 }, { 6984, 10, -4 }, { 3078, 10, -4 }, { 2567, 10, -4 }, { 5535, 10, -4 }, { 5298, 10, -4 }, { -13202, 10, -4 }, { 6341, 10, -4 }, { -15789, 10, -4 }, { 3462, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372585C00000001" }, { 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 { 101038, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40774, 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 { "10050765 1 18339364170630385101", "10319926 262 18270948065188546456", "10411042 1 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"16087824 20 18339643331906645821", "16992727 255 18189601771497997333", "16992752 21 18339371871606045206", "17492 89 18411707582125349110", "17686467 74 18335977675660405712", "1813 80 17913793849140407069", "18927931 339 18342461438844682927", "19301679 30 18339939176994797727", "19427546 20 18408608041419028493", "20028762 73 18410857707140934558", "21130935 74 18338509739576181090", "21236236 1 18411418388791499378", "2132832 1 18261395593380400868", "21424621 283 17485655849293044273", "21478907 32 18339366383165516945", "21585481 151 18121490264795282250", "21639891 77 18130785650962787121", "21703447 108 18267857453608581064", "23536364 44 18335125528257334535", "23559900 14 18338506551750240633", "23622692 118 18408604798565362076", "25147074 1 18114195133233643788", "255183 313 18197236771461408865", "3004659 81 17895467141335455335", "329604 57 18335424624809730998", "3504750 166 17826781557167108922", "3610482 184 17897474759868931244", "397830 11 18060126666528643104", "4073 2 18339646625507875062", "4409770 3 18408603627083983557", "463206 1 18120375625390439999", "484985 159 18408039611693810239", "5104073 3 18342460352788013688", "5309563 4 18268152144474247031", "5364581 5 18271513291480604576", "5924683 9 18411981342871069949", "5969126 39 18272079526787808775", "6058803 2 18188782651961187124", "6691757 9 18198346161086788257", "67856867 119 18335424586762265036", "77188 2 18195529423071498781", "7970288 3 18267303316802041327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52861, 10, -2 }, { 154, 10, -1 }, { 465, 10, -2 }, { 1, 10, 0 }, { 2467, 10, -2 }, { 203, 10, -2 }, { -3, 10, -2 }, { -1309, 10, -2 }, { 145, 10, -2 }, { -1039, 10, -2 }, { 8, 10, -1 }, { 4, 10, -2 }, { -32, 10, -2 }, { -117, 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 { 1159705, 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 { 2872, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 13, 4, 12, 5, 10, 11, 3, 7, 9, 2, 8 } } } } }, 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 -0.34", "10 0.37", "11 0.27", "12 0.27", "13 0.41", "14 0.27", "16 0.31", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.34", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 1.3", "3 -0.34", "4 -0.36", "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 -0.84", "6 -0.81", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 { 52, 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 { "8", "1 4 acceptor", "1 6 cation", "3 5 7 13 cation", "3 7 8 17 cation", "6 15 16 18 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 5 6 9 10 11 12 rings", "6 7 8 13 15 16 17 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 1 } } }