PC-Compounds ::= { { id { id cid 55342790 }, 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 }, element { f, o, o, 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, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 20, 8, 8, 9, 10, 18, 14, 15, 20, 16, 17, 21, 24, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 19, 22, 20, 23, 26, 27, 25, 49, 24, 50, 25, 51, 28, 29, 52, 30, 53, 30, 54, 55 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 40336, 10, -4 }, { -15542, 10, -4 }, { -52426, 10, -4 }, { -38663, 10, -4 }, { -22682, 10, -4 }, { 125, 10, -3 }, { 29142, 10, -4 }, { -43293, 10, -4 }, { -16538, 10, -4 }, { -29168, 10, -4 }, { -6931, 10, -4 }, { -19544, 10, -4 }, { -13649, 10, -4 }, { 12006, 10, -4 }, { 5327, 10, -4 }, { 24708, 10, -4 }, { 1912, 10, -3 }, { -2772, 10, -3 }, { -22724, 10, -4 }, { -12011, 10, -4 }, { 42544, 10, -4 }, { -37871, 10, -4 }, { -27882, 10, -4 }, { -38034, 10, -4 }, { -4303, 10, -3 }, { 47949, 10, -4 }, { 50566, 10, -4 }, { 61374, 10, -4 }, { 63991, 10, -4 }, { 69396, 10, -4 }, { -24351, 10, -4 }, { -10953, 10, -4 }, { -32432, 10, -4 }, { -38121, 10, -4 }, { 172, 10, -3 }, { -3126, 10, -4 }, { -24761, 10, -4 }, { -11406, 10, -4 }, { -21572, 10, -4 }, { -6359, 10, -4 }, { 13939, 10, -4 }, { 8657, 10, -4 }, { 5432, 10, -4 }, { -2024, 10, -4 }, { 22827, 10, -4 }, { 32397, 10, -4 }, { 18694, 10, -4 }, { 21609, 10, -4 }, { -41924, 10, -4 }, { -23822, 10, -4 }, { -50943, 10, -4 }, { 46634, 10, -4 }, { 65578, 10, -4 }, { 70232, 10, -4 }, { 79847, 10, -4 } }, y { { 9958, 10, -4 }, { 3216, 10, -4 }, { -3477, 10, -3 }, { -41126, 10, -4 }, { 19797, 10, -4 }, { -2038, 10, -4 }, { -4778, 10, -4 }, { -3231, 10, -3 }, { 25663, 10, -4 }, { 29176, 10, -4 }, { 36903, 10, -4 }, { 4037, 10, -3 }, { 47192, 10, -4 }, { 1272, 10, -4 }, { -6355, 10, -4 }, { -6738, 10, -4 }, { -1029, 10, -4 }, { 6745, 10, -4 }, { -3219, 10, -4 }, { -399, 10, -4 }, { -6282, 10, -4 }, { 3766, 10, -4 }, { -16159, 10, -4 }, { -19139, 10, -4 }, { -9175, 10, -4 }, { 1234, 10, -4 }, { -15321, 10, -4 }, { -286, 10, -4 }, { -16843, 10, -4 }, { -9323, 10, -4 }, { 29556, 10, -4 }, { 1805, 10, -3 }, { 2403, 10, -3 }, { 33382, 10, -4 }, { 32634, 10, -4 }, { 41778, 10, -4 }, { 47737, 10, -4 }, { 36213, 10, -4 }, { 52371, 10, -4 }, { 54767, 10, -4 }, { 12016, 10, -4 }, { -392, 10, -4 }, { -17324, 10, -4 }, { -329, 10, -3 }, { -17405, 10, -4 }, { -3425, 10, -4 }, { 9899, 10, -4 }, { -5186, 10, -4 }, { 11417, 10, -4 }, { -2376, 10, -3 }, { -11127, 10, -4 }, { -21433, 10, -4 }, { 5568, 10, -4 }, { -23905, 10, -4 }, { -10513, 10, -4 } }, z { { 16963, 10, -4 }, { -2635, 10, -3 }, { 13316, 10, -4 }, { -2561, 10, -4 }, { 2409, 10, -4 }, { -11001, 10, -4 }, { -3707, 10, -4 }, { 5073, 10, -4 }, { 14376, 10, -4 }, { -6866, 10, -4 }, { 10522, 10, -4 }, { -10774, 10, -4 }, { 1513, 10, -4 }, { -20303, 10, -4 }, { 2408, 10, -4 }, { -17539, 10, -4 }, { 6305, 10, -4 }, { 2954, 10, -4 }, { -5435, 10, -4 }, { -15132, 10, -4 }, { -231, 10, -4 }, { 12045, 10, -4 }, { -4732, 10, -4 }, { 4358, 10, -4 }, { 12746, 10, -4 }, { 10202, 10, -4 }, { -7198, 10, -4 }, { 13669, 10, -4 }, { -373, 10, -3 }, { 6702, 10, -4 }, { 2102, 10, -3 }, { 19954, 10, -4 }, { -15985, 10, -4 }, { -2121, 10, -4 }, { 5287, 10, -4 }, { 19565, 10, -4 }, { -16983, 10, -4 }, { -16852, 10, -4 }, { 7051, 10, -4 }, { -1571, 10, -4 }, { -19204, 10, -4 }, { -30599, 10, -4 }, { 2234, 10, -4 }, { 9883, 10, -4 }, { -19266, 10, -4 }, { -24625, 10, -4 }, { 714, 10, -3 }, { 16144, 10, -4 }, { 18618, 10, -4 }, { -11373, 10, -4 }, { 19938, 10, -4 }, { -15274, 10, -4 }, { 21792, 10, -4 }, { -9129, 10, -4 }, { 9406, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034C76C600000001" }, { 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 { 1088316, 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 { 50829, 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 { "10074138 170 18267882613901307257", "10319926 262 18271817787143917494", "10930396 42 18339629088692247609", "11545043 162 18412260602367459362", "11552529 35 18261670381182266686", "11963148 33 16613356581769030615", "12035758 1 18269293300500493113", "12128747 34 17983299227498261590", "12166972 35 17676770988736246902", "12342043 65 17271764665306922350", "12422481 6 17775288282999852328", "12596602 18 18113897165798553736", "13009979 54 18114477737290647079", "13583140 156 18129937863283797006", "14068700 675 18040998483292069383", "14178342 30 18263370209021449478", "14844126 61 18334862693095842515", "14856354 85 18340215158597190870", "15188451 53 18260261992602600558", "16992779 147 16397478914820576536", "17349148 13 17530690917858450714", "17780758 139 18334856091409387222", "17844677 252 18410013213643371104", "17980427 26 17113243448588145549", "19315092 285 17750234875457773596", "20600515 1 18128560248614012881", "20771845 35 17770198764361320099", "21033648 29 17773295882447740184", "21304303 282 18046048373417790509", "21315759 148 18412262818755590110", "2132832 1 17968385623060731108", "22122407 14 15626228991977130931", "22182313 1 17273986744479239820", "22956985 138 17761772162753351035", "23366157 5 17688044419717778941", "23522609 53 17461186291837526076", "32027 91 17830176063079991819", "3380486 145 17632565080971590781", "3418910 222 18336270141511609628", "3504750 166 18262792965702066910", "3886686 26 17831583071988913114", "392239 28 18410580612439061314", "4144715 1 18197785410583246942", "4169191 19 15121785212802831226", "4409770 3 18262515889135468229", "469060 322 18338254703199157473", "4938544 92 18115587024702105220", "508706 21 18270387283909266160", "5104073 3 18200305512783137554", "57527293 21 18129958891322261459", "6371380 46 17402615147758338406", "7288768 16 17413323372984347385", "9981440 41 17771328791182815813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57258, 10, -2 }, { 1351, 10, -2 }, { 469, 10, -2 }, { 174, 10, -2 }, { 2443, 10, -2 }, { 278, 10, -2 }, { -6, 10, -1 }, { -941, 10, -2 }, { 502, 10, -2 }, { -965, 10, -2 }, { 71, 10, -2 }, { 4, 10, -2 }, { 25, 10, -2 }, { 176, 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 { 1232168, 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 { 3149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 22, 11, 19, 16, 2, 7, 26, 18, 25, 13, 12, 14, 17, 15, 5, 24, 3, 8, 23, 20, 10, 6, 4, 9 } } } } }, 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 -0.19", "10 0.37", "14 0.3", "15 0.3", "16 0.37", "17 0.37", "18 0.1", "19 0.09", "2 -0.57", "20 0.54", "21 0.1", "22 -0.15", "23 -0.15", "24 0.13", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "30 -0.15", "4 -0.52", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.66", "7 -0.84", "8 0.91", "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 { 74, 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 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 7 cation", "6 18 19 22 23 24 25 rings", "6 21 26 27 28 29 30 rings", "6 5 9 10 11 12 13 rings", "6 6 7 14 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 } } }