PC-Compounds ::= { { id { id cid 56593096 }, 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, n, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 8, 9, 12, 10, 11, 14, 6, 7, 14, 16, 17, 23, 24, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 15, 16, 18, 17, 39, 19, 21, 20, 40, 22, 41, 22, 42, 43, 44, 45, 46, 24, 25, 47, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -18392, 10, -4 }, { 23454, 10, -4 }, { -3248, 10, -4 }, { -2634, 10, -3 }, { 61985, 10, -4 }, { -37758, 10, -4 }, { -26793, 10, -4 }, { 18623, 10, -4 }, { 13188, 10, -4 }, { 7209, 10, -4 }, { 1564, 10, -4 }, { 36417, 10, -4 }, { 45907, 10, -4 }, { -15731, 10, -4 }, { 39727, 10, -4 }, { 58744, 10, -4 }, { 52537, 10, -4 }, { 42868, 10, -4 }, { 68168, 10, -4 }, { 52485, 10, -4 }, { 56543, 10, -4 }, { 65149, 10, -4 }, { -45716, 10, -4 }, { -39074, 10, -4 }, { -59007, 10, -4 }, { -68919, 10, -4 }, { -62007, 10, -4 }, { -81832, 10, -4 }, { -74919, 10, -4 }, { -84831, 10, -4 }, { 26689, 10, -4 }, { 15162, 10, -4 }, { 9473, 10, -4 }, { 17389, 10, -4 }, { 10894, 10, -4 }, { 3108, 10, -4 }, { -6318, 10, -4 }, { 4782, 10, -4 }, { 3255, 10, -3 }, { 33062, 10, -4 }, { 78162, 10, -4 }, { 50106, 10, -4 }, { 55624, 10, -4 }, { 66943, 10, -4 }, { 50216, 10, -4 }, { 72715, 10, -4 }, { -42327, 10, -4 }, { -66898, 10, -4 }, { -54473, 10, -4 }, { -89557, 10, -4 }, { -77255, 10, -4 }, { -94885, 10, -4 } }, y { { -11612, 10, -4 }, { -2206, 10, -4 }, { 2828, 10, -4 }, { 2625, 10, -4 }, { -12225, 10, -4 }, { -4577, 10, -4 }, { 15565, 10, -4 }, { -7421, 10, -4 }, { -11, 10, -3 }, { 1292, 10, -4 }, { 8253, 10, -4 }, { -5283, 10, -4 }, { 471, 10, -3 }, { -2869, 10, -4 }, { -18649, 10, -4 }, { 738, 10, -4 }, { -2156, 10, -3 }, { 18333, 10, -4 }, { 10668, 10, -4 }, { 28053, 10, -4 }, { -358, 10, -2 }, { 24212, 10, -4 }, { 4216, 10, -4 }, { 16414, 10, -4 }, { 754, 10, -4 }, { 10554, 10, -4 }, { -12399, 10, -4 }, { 7201, 10, -4 }, { -15752, 10, -4 }, { -5952, 10, -4 }, { -7455, 10, -4 }, { -17752, 10, -4 }, { -9879, 10, -4 }, { 4992, 10, -4 }, { 11353, 10, -4 }, { -2937, 10, -4 }, { 8341, 10, -4 }, { 18566, 10, -4 }, { -26581, 10, -4 }, { 21645, 10, -4 }, { 792, 10, -3 }, { 38569, 10, -4 }, { -41348, 10, -4 }, { -36536, 10, -4 }, { -40522, 10, -4 }, { 3173, 10, -3 }, { 25719, 10, -4 }, { 20868, 10, -4 }, { -20235, 10, -4 }, { 14825, 10, -4 }, { -25989, 10, -4 }, { -8563, 10, -4 } }, z { { -22955, 10, -4 }, { -447, 10, -3 }, { -12384, 10, -4 }, { -755, 10, -3 }, { 8315, 10, -4 }, { -5975, 10, -4 }, { -3507, 10, -4 }, { -17311, 10, -4 }, { 5845, 10, -4 }, { -22453, 10, -4 }, { 397, 10, -4 }, { -185, 10, -4 }, { 2363, 10, -4 }, { -14792, 10, -4 }, { 1518, 10, -4 }, { 6654, 10, -4 }, { 5749, 10, -4 }, { 735, 10, -4 }, { 9182, 10, -4 }, { 3336, 10, -4 }, { 7718, 10, -4 }, { 7564, 10, -4 }, { 142, 10, -4 }, { 1635, 10, -4 }, { 4331, 10, -4 }, { 486, 10, -3 }, { 7876, 10, -4 }, { 8935, 10, -4 }, { 1195, 10, -3 }, { 12479, 10, -4 }, { -2474, 10, -3 }, { -1603, 10, -3 }, { 9196, 10, -4 }, { 14598, 10, -4 }, { -24804, 10, -4 }, { -31685, 10, -4 }, { 7956, 10, -4 }, { -1447, 10, -4 }, { -321, 10, -4 }, { -2596, 10, -4 }, { 12505, 10, -4 }, { 2059, 10, -4 }, { -1674, 10, -4 }, { 11066, 10, -4 }, { 153, 10, -2 }, { 9614, 10, -4 }, { 6055, 10, -4 }, { 2078, 10, -4 }, { 7636, 10, -4 }, { 933, 10, -3 }, { 14726, 10, -4 }, { 15651, 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 "035F8AC800000001" }, { 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 { 106845, 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 { 50838, 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 18060140946915074109", "106641 1 18272091638985882345", "10816530 90 15482384352871366856", "10939801 23 18060419161748753488", "11386260 185 10087639325854782530", "12596602 18 18409167688763775065", "13073987 5 18410573955087115488", "13177829 20 18410576214756507553", "13533116 47 18334575712055479962", "13668630 136 16588031225750674995", "13673619 4 15647054872147571239", "13726171 33 16987147452500334632", "13782708 43 17894908473585643802", "14068700 675 14273453682716752199", "14251764 18 17846213384714502709", "14294032 229 16558745780293409245", "14347424 109 18341892970132715986", "14849402 71 18271526528174191081", "15183329 4 9223239541862361877", "15392192 104 17895765126609199772", "15419008 91 17603850218374035853", "15475509 35 17386275482041988682", "1577012 14 17632571677819389317", "16992779 147 18199178672104974944", "18222031 100 15719397217821173700", "20028762 73 16877664573426590818", "20105231 36 18270968951894750734", "20505436 4 18059569261530916846", "20554085 129 15410894050402839894", "21130935 74 18335424552127953883", "21344244 78 17531248374522704428", "21424621 283 13614524039518594751", "21781055 127 16056610824607005614", "21792934 111 18186801358141794109", "22224240 67 18187363251100334531", "23081809 10 17632002122248393439", "23569943 247 17099454580343081378", "23576562 1 11023240102826806379", "3383291 50 17023193764454019995", "3663271 9 18412266116720268073", "397830 11 18259981570003309861", "4066623 53 11241970395304217950", "4073 2 18261394511317498666", "4093350 32 17918277558822020518", "4340502 62 18333729130983187114", "5104073 3 18339927013166848065", "5385378 56 15913053075313420470", "54076057 127 18341896290907456546", "5470011 282 8862936178689281483", "6126387 218 18334011693430596881", "6438161 24 12035724349075268052", "68570916 9 18339643468463890855", "86090 222 17386858205592772362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58163, 10, -2 }, { 2524, 10, -2 }, { 251, 10, -2 }, { 147, 10, -2 }, { 3153, 10, -2 }, { 78, 10, -2 }, { -89, 10, -2 }, { 85, 10, -2 }, { 1426, 10, -2 }, { -563, 10, -2 }, { 82, 10, -2 }, { 5, 10, -1 }, { 33, 10, -2 }, { 46, 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 { 1286641, 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 { 3107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 121, 70, 123, 130, 80, 138, 71, 54, 115, 126, 55, 104, 96, 77, 117, 141, 75, 28, 124, 20, 29, 137, 83, 36, 89, 140, 120, 10, 101, 103, 65, 99, 53, 107, 79, 86, 51, 112, 100, 135, 8, 109, 82, 143, 16, 93, 97, 110, 59, 142, 64, 118, 78, 9, 133, 74, 44, 42, 87, 129, 49, 58, 144, 3, 56, 127, 131, 17, 111, 14, 114, 22, 139, 26, 40, 37, 69, 57, 92, 81, 34, 76, 134, 108, 73, 15, 91, 30, 136, 98, 128, 33, 88, 50, 38, 52, 46, 27, 132, 62, 94, 113, 41, 39, 47, 21, 116, 60, 32, 45, 125, 2, 31, 95, 90, 122, 61, 43, 66, 12, 18, 7, 102, 35, 106, 72, 119, 11, 105, 85, 19, 48, 6, 5, 68, 63, 84, 25, 24, 4, 67, 13, 23 } } } } }, 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 { "40", "1 -0.57", "10 0.3", "11 0.3", "12 0.1", "14 0.64", "15 -0.15", "16 0.31", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 0.14", "22 -0.15", "23 0.23", "24 0.14", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "39 0.15", "4 0.83", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.71", "7 -0.71", "8 0.37", "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 { "10", "1 1 acceptor", "1 2 cation", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 6 7 23 24 rings", "6 13 16 18 19 20 22 rings", "6 2 3 8 9 10 11 rings", "6 25 26 27 28 29 30 rings", "6 5 12 13 15 16 17 rings" } } }, count { heavy-atom 30, 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 } } }