PC-Compounds ::= { { id { id cid 66882249 }, 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, o, o, o, o, 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, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 10, 14, 19, 22, 14, 28, 29, 28, 9, 9, 14, 15, 18, 25, 11, 12, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 20, 39, 21, 40, 41, 42, 43, 20, 21, 44, 45, 24, 26, 24, 25, 28, 46, 27, 27, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 54614, 10, -4 }, { -15808, 10, -4 }, { 33551, 10, -4 }, { -22128, 10, -4 }, { -42675, 10, -4 }, { -53035, 10, -4 }, { -65404, 10, -4 }, { 37634, 10, -4 }, { -54947, 10, -4 }, { 5912, 10, -3 }, { 74152, 10, -4 }, { 51761, 10, -4 }, { 56169, 10, -4 }, { 41212, 10, -4 }, { 23816, 10, -4 }, { 15443, 10, -4 }, { 18874, 10, -4 }, { 47847, 10, -4 }, { -2815, 10, -4 }, { 2127, 10, -4 }, { 5559, 10, -4 }, { -25453, 10, -4 }, { -34689, 10, -4 }, { -24965, 10, -4 }, { -449, 10, -2 }, { -35664, 10, -4 }, { -45387, 10, -4 }, { -33869, 10, -4 }, { -2014, 10, -3 }, { 78374, 10, -4 }, { 79405, 10, -4 }, { 7633, 10, -3 }, { 56874, 10, -4 }, { 41463, 10, -4 }, { 5145, 10, -3 }, { 62047, 10, -4 }, { 58785, 10, -4 }, { 45764, 10, -4 }, { 18922, 10, -4 }, { 25114, 10, -4 }, { 4829, 10, -3 }, { 45336, 10, -4 }, { 57705, 10, -4 }, { -4071, 10, -4 }, { 1751, 10, -4 }, { -17206, 10, -4 }, { -36089, 10, -4 }, { -53284, 10, -4 }, { -10404, 10, -4 }, { -27905, 10, -4 }, { -2015, 10, -3 } }, y { { 4026, 10, -4 }, { -27987, 10, -4 }, { 9656, 10, -4 }, { 22575, 10, -4 }, { 20208, 10, -4 }, { 19403, 10, -4 }, { 10748, 10, -4 }, { -11446, 10, -4 }, { 10925, 10, -4 }, { 16893, 10, -4 }, { 17595, 10, -4 }, { 27549, 10, -4 }, { 18395, 10, -4 }, { 1352, 10, -4 }, { -15727, 10, -4 }, { -10971, 10, -4 }, { -24606, 10, -4 }, { -20443, 10, -4 }, { -23968, 10, -4 }, { -15088, 10, -4 }, { -28726, 10, -4 }, { -18311, 10, -4 }, { 3525, 10, -4 }, { -6212, 10, -4 }, { 1164, 10, -4 }, { -20673, 10, -4 }, { -10934, 10, -4 }, { 16038, 10, -4 }, { 35042, 10, -4 }, { 27236, 10, -4 }, { 9657, 10, -4 }, { 1603, 10, -3 }, { 37212, 10, -4 }, { 29402, 10, -4 }, { 24869, 10, -4 }, { 26626, 10, -4 }, { 9259, 10, -4 }, { 20732, 10, -4 }, { -4691, 10, -4 }, { -28366, 10, -4 }, { -18912, 10, -4 }, { -3085, 10, -3 }, { -18404, 10, -4 }, { -11527, 10, -4 }, { -35617, 10, -4 }, { -4372, 10, -4 }, { -30079, 10, -4 }, { -12921, 10, -4 }, { 39016, 10, -4 }, { 4218, 10, -3 }, { 33507, 10, -4 } }, z { { 66, 10, -4 }, { -1007, 10, -4 }, { 6474, 10, -4 }, { -8325, 10, -4 }, { -1843, 10, -3 }, { 1735, 10, -3 }, { 1412, 10, -4 }, { -3163, 10, -4 }, { 832, 10, -3 }, { 4317, 10, -4 }, { 1716, 10, -4 }, { -3792, 10, -4 }, { 19234, 10, -4 }, { 1644, 10, -4 }, { -2608, 10, -4 }, { 7483, 10, -4 }, { -12165, 10, -4 }, { -8724, 10, -4 }, { -1538, 10, -4 }, { 8017, 10, -4 }, { -11629, 10, -4 }, { 1261, 10, -4 }, { -3383, 10, -4 }, { -5664, 10, -4 }, { 5823, 10, -4 }, { 10466, 10, -4 }, { 12748, 10, -4 }, { -10826, 10, -4 }, { -15076, 10, -4 }, { 4732, 10, -4 }, { 7151, 10, -4 }, { -8912, 10, -4 }, { -2924, 10, -4 }, { -639, 10, -4 }, { -14417, 10, -4 }, { 23473, 10, -4 }, { 247, 10, -2 }, { 21629, 10, -4 }, { 15611, 10, -4 }, { -20222, 10, -4 }, { -19547, 10, -4 }, { -6457, 10, -4 }, { -4461, 10, -4 }, { 16205, 10, -4 }, { -19118, 10, -4 }, { -13062, 10, -4 }, { 15886, 10, -4 }, { 19953, 10, -4 }, { -1209, 10, -3 }, { -12174, 10, -4 }, { -25908, 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 "03FC8AC900000001" }, { 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 { 1198899, 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 { 45755, 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 { "10 15 18113057151008401016", "10256941 240 16446977996362727284", "10369192 42 18130795615159864414", "10930396 42 17458340875650783273", "11595378 159 17458333131317943496", "12403259 415 18410299090545127878", "12422481 6 18187353355801483812", "12978246 48 18334013934296295564", "13402501 40 18410856551218887449", "13561361 72 18260544520373748404", "14739800 52 18041268864368456234", "14950920 106 16806443789826594480", "15183329 4 14620802595717356600", "15604295 49 17981605177150832112", "15961568 22 18334575780105082965", "16067690 210 17676477380720220088", "16110190 28 18261959668515175932", "18393751 57 18408891720315426587", "19246450 95 17974814369666189506", "19611394 137 17681283466193511435", "20691028 202 18343022181274903137", "20715895 44 18273217495816769946", "21033648 144 18411133632365167271", "21033648 29 17749949952007387783", "21049683 118 16159059813538040113", "21302155 148 18334580178484072388", "21315764 268 18262799558112356438", "21401589 2 18335138700247044763", "21859007 373 18340759387468137204", "22956985 138 16380597619394401091", "23559900 14 18060421279732171334", "24771293 8 18410296909397911073", "25019877 29 17630339742657626079", "2748736 6 18272927250163263792", "2838139 119 18337944602392129574", "3459 39 18057865009617398594", "392239 28 17241052114318503395", "474144 1 17242750920098050700", "50150288 127 16485581901011391561", "5104073 3 18261112976069230578", "57724786 102 18128824048998635491", "7808743 9 18410569630239684274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54576, 10, -2 }, { 1664, 10, -2 }, { 396, 10, -2 }, { 141, 10, -2 }, { 1237, 10, -2 }, { 68, 10, -2 }, { 8, 10, -2 }, { 1293, 10, -2 }, { 437, 10, -2 }, { 7, 10, -2 }, { -134, 10, -2 }, { -67, 10, -2 }, { 54, 10, -2 }, { 233, 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 { 1157498, 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 { 3059, 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, 187, 109, 90, 195, 75, 55, 137, 115, 136, 138, 47, 130, 24, 74, 182, 110, 188, 164, 32, 19, 13, 95, 112, 68, 176, 117, 49, 100, 87, 62, 199, 53, 51, 185, 54, 111, 190, 86, 114, 79, 192, 4, 146, 102, 3, 202, 184, 162, 72, 63, 108, 42, 7, 157, 143, 46, 155, 45, 174, 80, 107, 141, 16, 163, 22, 189, 170, 59, 175, 142, 196, 52, 2, 70, 36, 118, 88, 140, 92, 165, 139, 103, 183, 166, 98, 178, 153, 180, 186, 17, 121, 134, 197, 96, 125, 37, 200, 23, 131, 191, 128, 76, 145, 198, 99, 78, 30, 10, 194, 57, 152, 172, 144, 122, 181, 160, 124, 127, 83, 179, 123, 69, 169, 48, 168, 20, 35, 126, 150, 89, 50, 97, 158, 81, 154, 156, 65, 101, 151, 129, 6, 173, 38, 5, 29, 149, 18, 44, 91, 201, 34, 104, 77, 33, 67, 106, 119, 9, 84, 27, 133, 43, 147, 60, 21, 25, 58, 40, 177, 135, 193, 8, 167, 94, 41, 39, 73, 31, 132, 93, 161, 11, 61, 64, 105, 116, 56, 28, 71, 148, 26, 14, 113, 82, 15, 66, 171, 159, 85, 12, 120 } } } } }, 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 { "33", "1 -0.43", "10 0.28", "14 0.78", "15 0.12", "16 -0.15", "17 -0.15", "18 0.3", "19 0.08", "2 -0.17", "20 -0.15", "21 -0.15", "22 0.08", "23 0.09", "24 -0.15", "25 0.13", "26 -0.15", "27 -0.15", "28 0.63", "29 0.28", "3 -0.57", "39 0.15", "4 -0.43", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.48", "9 0.91" } }, { 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 { 9, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "4 10 11 12 13 hydrophobe", "6 15 16 17 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 } } }