PC-Compounds ::= { { id { id cid 110395 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 16, 17, 17, 24, 54, 24, 6, 7, 25, 26, 8, 29, 30, 9, 27, 28, 10, 31, 32, 11, 33, 34, 14, 15, 35, 12, 36, 37, 13, 38, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 19, 20, 21, 24, 22, 50, 23, 51, 23, 52, 53 }, order { single, single, double, single, 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, single, single, single, single, double, double, single, 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 }, conformers { { x { { 27948, 10, -4 }, { 36505, 10, -4 }, { 14006, 10, -4 }, { 11531, 10, -4 }, { -42131, 10, -4 }, { -53644, 10, -4 }, { -31172, 10, -4 }, { -6442, 10, -3 }, { -19824, 10, -4 }, { -76403, 10, -4 }, { -8719, 10, -4 }, { 2886, 10, -4 }, { 1398, 10, -3 }, { -83538, 10, -4 }, { -86327, 10, -4 }, { 21571, 10, -4 }, { 35125, 10, -4 }, { 4125, 10, -3 }, { 33404, 10, -4 }, { 55138, 10, -4 }, { 39446, 10, -4 }, { 6118, 10, -3 }, { 53334, 10, -4 }, { 18875, 10, -4 }, { -37878, 10, -4 }, { -45964, 10, -4 }, { -35441, 10, -4 }, { -27193, 10, -4 }, { -57869, 10, -4 }, { -49835, 10, -4 }, { -59902, 10, -4 }, { -67971, 10, -4 }, { -15663, 10, -4 }, { -2376, 10, -3 }, { -72766, 10, -4 }, { -4917, 10, -4 }, { -12924, 10, -4 }, { -1161, 10, -4 }, { 7245, 10, -4 }, { 21096, 10, -4 }, { 9694, 10, -4 }, { -86479, 10, -4 }, { -77198, 10, -4 }, { -92594, 10, -4 }, { -90404, 10, -4 }, { -94701, 10, -4 }, { -81486, 10, -4 }, { 29191, 10, -4 }, { 14791, 10, -4 }, { 61365, 10, -4 }, { 33468, 10, -4 }, { 71993, 10, -4 }, { 58039, 10, -4 }, { 4225, 10, -4 } }, y { { -15419, 10, -4 }, { -12699, 10, -4 }, { 13408, 10, -4 }, { 11245, 10, -4 }, { -1852, 10, -4 }, { 499, 10, -4 }, { -10503, 10, -4 }, { 9476, 10, -4 }, { -13133, 10, -4 }, { 11975, 10, -4 }, { -21506, 10, -4 }, { -24504, 10, -4 }, { -33461, 10, -4 }, { -963, 10, -4 }, { 21493, 10, -4 }, { -27478, 10, -4 }, { -9001, 10, -4 }, { 3415, 10, -4 }, { 13686, 10, -4 }, { 4693, 10, -4 }, { 25233, 10, -4 }, { 16241, 10, -4 }, { 26509, 10, -4 }, { 12647, 10, -4 }, { 7781, 10, -4 }, { -6727, 10, -4 }, { -20054, 10, -4 }, { -5493, 10, -4 }, { -9222, 10, -4 }, { 5129, 10, -4 }, { 19109, 10, -4 }, { 4954, 10, -4 }, { -3598, 10, -4 }, { -18347, 10, -4 }, { 16812, 10, -4 }, { -16181, 10, -4 }, { -30982, 10, -4 }, { -29427, 10, -4 }, { -15053, 10, -4 }, { -35443, 10, -4 }, { -43098, 10, -4 }, { -6735, 10, -4 }, { -7285, 10, -4 }, { 1208, 10, -4 }, { 17144, 10, -4 }, { 23756, 10, -4 }, { 3097, 10, -3 }, { -3464, 10, -3 }, { -25554, 10, -4 }, { -3245, 10, -4 }, { 3334, 10, -3 }, { 17235, 10, -4 }, { 35504, 10, -4 }, { 12682, 10, -4 } }, z { { 114, 10, -4 }, { 21311, 10, -4 }, { -13967, 10, -4 }, { 8524, 10, -4 }, { -6539, 10, -4 }, { 3271, 10, -4 }, { -288, 10, -4 }, { -2887, 10, -4 }, { -10212, 10, -4 }, { 6455, 10, -4 }, { -3835, 10, -4 }, { -13369, 10, -4 }, { -7728, 10, -4 }, { 104, 10, -2 }, { -275, 10, -4 }, { 4055, 10, -4 }, { 9755, 10, -4 }, { 439, 10, -3 }, { -857, 10, -4 }, { 4662, 10, -4 }, { -583, 10, -3 }, { -309, 10, -4 }, { -5555, 10, -4 }, { -1289, 10, -4 }, { -9607, 10, -4 }, { -15585, 10, -4 }, { 3006, 10, -4 }, { 8621, 10, -4 }, { 6019, 10, -4 }, { 12452, 10, -4 }, { -558, 10, -3 }, { -12239, 10, -4 }, { -13681, 10, -4 }, { -1902, 10, -3 }, { 15609, 10, -4 }, { 496, 10, -3 }, { -249, 10, -4 }, { -22305, 10, -4 }, { -16821, 10, -4 }, { -1584, 10, -3 }, { -4742, 10, -4 }, { 1569, 10, -4 }, { 16686, 10, -4 }, { 16174, 10, -4 }, { -9465, 10, -4 }, { 6411, 10, -4 }, { -286, 10, -3 }, { 7357, 10, -4 }, { 12442, 10, -4 }, { 8708, 10, -4 }, { -9918, 10, -4 }, { -98, 10, -4 }, { -9419, 10, -4 }, { -14167, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001AF3B00000001" }, { 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 { 442308, 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 { 30504, 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 { "10411042 1 17835241139170522230", "10939801 23 18335703891931457485", "11273773 38 18340206387867770420", "12838863 1 10951781746499685564", "13944108 23 18271810081550893969", "14251764 18 18409447016631377149", "14251764 75 18265053702841217253", "14294032 229 17916024745349250095", "15183329 4 17632576038192727385", "15475509 35 16371277806238311186", "155225 6 18337113483128606429", "1577012 14 18343014506895870999", "16087824 20 18410575081212819148", "16760501 71 18410013230812794855", "17810953 82 18411700984601778191", "21033650 10 14548471198132169699", "21298829 104 18343300371086850669", "221357 26 10519991460775001239", "312425 54 17095244722698740859", "3411729 13 18410577271192219215", "397830 11 18261684723049135907", "4169191 19 18413108330544381181", "444735 82 18270122297902640545", "474113 269 14404642965558728068", "5385378 56 18413108338089863111", "59682541 52 16128388047073463422", "6438161 24 8574427604652645247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47043, 10, -2 }, { 2181, 10, -2 }, { 344, 10, -2 }, { 117, 10, -2 }, { 5293, 10, -2 }, { 153, 10, -2 }, { 19, 10, -2 }, { -1824, 10, -2 }, { 483, 10, -2 }, { -316, 10, -2 }, { -89, 10, -2 }, { -43, 10, -2 }, { 35, 10, -2 }, { -126, 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 { 934022, 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 { 2792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 99, 11, 21, 101, 64, 17, 4, 26, 29, 104, 69, 70, 23, 63, 18, 22, 75, 38, 96, 81, 87, 14, 31, 44, 50, 20, 16, 66, 46, 15, 77, 100, 57, 90, 92, 48, 73, 49, 60, 53, 33, 67, 94, 40, 34, 72, 59, 27, 7, 2, 19, 5, 95, 58, 76, 103, 79, 39, 83, 80, 47, 6, 13, 41, 62, 55, 98, 105, 78, 9, 84, 85, 82, 25, 68, 3, 35, 93, 88, 71, 97, 61, 24, 28, 89, 43, 37, 36, 91, 45, 65, 54, 8, 52, 102, 12, 30, 74, 42, 86, 10, 56, 32 } } } } }, 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 { "18", "1 -0.43", "16 0.28", "17 0.63", "18 0.09", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "3 -0.65", "4 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5" } }, { 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 { 13, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 14 15 hydrophobe", "3 3 4 24 anion", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 24, 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 } } }