PC-Compounds ::= { { id { id cid 58707167 }, 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 { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 13, 14, 11, 12, 8, 9, 10, 13, 15, 16, 18, 18, 21, 41, 21, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 16, 37, 17, 19, 38, 20, 20, 39, 40, 22, 23, 42, 24, 25, 26, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -11397, 10, -4 }, { -5676, 10, -3 }, { -4065, 10, -3 }, { -29051, 10, -4 }, { 16002, 10, -4 }, { 37846, 10, -4 }, { 22492, 10, -4 }, { -48038, 10, -4 }, { -47653, 10, -4 }, { -38885, 10, -4 }, { -49867, 10, -4 }, { -49479, 10, -4 }, { -27537, 10, -4 }, { -581, 10, -3 }, { -16584, 10, -4 }, { 8329, 10, -4 }, { 13334, 10, -4 }, { 29334, 10, -4 }, { 271, 10, -2 }, { 35323, 10, -4 }, { 35294, 10, -4 }, { 46212, 10, -4 }, { 4384, 10, -3 }, { 30806, 10, -4 }, { 55222, 10, -4 }, { 20577, 10, -4 }, { -42629, 10, -4 }, { -579, 10, -2 }, { -57469, 10, -4 }, { -41883, 10, -4 }, { -36562, 10, -4 }, { -48096, 10, -4 }, { -40251, 10, -4 }, { -55892, 10, -4 }, { -55214, 10, -4 }, { -39847, 10, -4 }, { -1601, 10, -3 }, { 6934, 10, -4 }, { 31413, 10, -4 }, { 46071, 10, -4 }, { 47727, 10, -4 }, { 56335, 10, -4 }, { 28592, 10, -4 }, { 57612, 10, -4 }, { 64142, 10, -4 }, { 52826, 10, -4 }, { 10233, 10, -4 } }, y { { -9256, 10, -4 }, { 26483, 10, -4 }, { 6632, 10, -4 }, { -24941, 10, -4 }, { -14239, 10, -4 }, { -4804, 10, -4 }, { 13118, 10, -4 }, { 3842, 10, -4 }, { 16906, 10, -4 }, { -557, 10, -3 }, { 16736, 10, -4 }, { 29492, 10, -4 }, { -13988, 10, -4 }, { -22921, 10, -4 }, { -30051, 10, -4 }, { -25371, 10, -4 }, { -38238, 10, -4 }, { -16133, 10, -4 }, { -39781, 10, -4 }, { -28569, 10, -4 }, { 8964, 10, -4 }, { 17486, 10, -4 }, { 31151, 10, -4 }, { 3581, 10, -3 }, { 40774, 10, -4 }, { 26469, 10, -4 }, { -3348, 10, -4 }, { -399, 10, -4 }, { 13187, 10, -4 }, { 19486, 10, -4 }, { -3095, 10, -4 }, { -11538, 10, -4 }, { 2084, 10, -3 }, { 14784, 10, -4 }, { 36938, 10, -4 }, { 34026, 10, -4 }, { -39112, 10, -4 }, { -47, 10, -1 }, { -49704, 10, -4 }, { -29731, 10, -4 }, { -7171, 10, -4 }, { 137, 10, -2 }, { 46399, 10, -4 }, { 43394, 10, -4 }, { 36487, 10, -4 }, { 49959, 10, -4 }, { 29582, 10, -4 } }, z { { -9711, 10, -4 }, { 8854, 10, -4 }, { -3658, 10, -4 }, { 803, 10, -4 }, { 276, 10, -4 }, { 1496, 10, -4 }, { -803, 10, -4 }, { 8736, 10, -4 }, { -11489, 10, -4 }, { -11505, 10, -4 }, { 16691, 10, -4 }, { -3057, 10, -4 }, { -6305, 10, -4 }, { -984, 10, -4 }, { 3842, 10, -4 }, { 309, 10, -4 }, { 1473, 10, -4 }, { 147, 10, -3 }, { 268, 10, -3 }, { 2688, 10, -4 }, { 473, 10, -4 }, { 856, 10, -4 }, { -138, 10, -4 }, { -1465, 10, -4 }, { 211, 10, -4 }, { -1742, 10, -4 }, { 14986, 10, -4 }, { 6435, 10, -4 }, { -14705, 10, -4 }, { -20444, 10, -4 }, { -21959, 10, -4 }, { -11868, 10, -4 }, { 20011, 10, -4 }, { 2562, 10, -3 }, { -8669, 10, -4 }, { -414, 10, -4 }, { 9734, 10, -4 }, { 141, 10, -3 }, { 3602, 10, -4 }, { 363, 10, -3 }, { 1747, 10, -4 }, { 1916, 10, -4 }, { -225, 10, -3 }, { 10566, 10, -4 }, { -4485, 10, -4 }, { -5254, 10, -4 }, { -2756, 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 "037FCCDF00000001" }, { 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 { 675293, 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 { 50747, 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 { "10615611 76 17701549403076937641", "10937287 8 18339358690404329694", "11059048 146 18119542182395980012", "11059845 2 17979886597230812976", "11135609 201 18198064879024396971", "11479125 193 18411427198186877057", "12390115 104 18193284207025304084", "12422481 6 18042943464028417824", "12633257 1 18188754085806523674", "12788726 201 17274271543339106073", "12925494 130 18409445886891532449", "13398642 44 18115604771232808549", "13590594 115 17834114143708733490", "138480 1 18265889156217741854", "13878862 14 18044920308562132901", "14251764 75 18412832412253148801", "14347329 18 18267861881814893360", "14429114 114 18269270334218350816", "14466204 15 18266730462885592040", "14713325 29 18046911751658576963", "14790565 3 18192713560681048396", "14848178 96 18411972564126618033", "14849402 71 18337393729992408178", "15081414 286 18124314900326383174", "15142526 21 18261111851162085323", "15320467 1 18410008853545541597", "15475509 8 17627245459006677206", "15475509 84 17107619463280379859", "155225 5 17762055845402137964", "16067690 210 16271935878454587745", "16087824 20 17762336912081882444", "16760501 71 18410862027929755635", "16992727 255 18190198922275912108", "21033648 29 17241039891421912391", "21315764 268 18190743029896100933", "21860390 5 18129097818777592214", "22122407 14 18051704239919919609", "245318 6 18188503470191005957", "24771293 8 18199728320860957594", "283562 15 18049436243309936911", "325973 47 17905884782344649893", "4058900 60 18187928447553617082", "437795 96 18042398029041885333", "474 4 18411131441989874643", "5104073 3 18186515531677462562", "57724786 102 18270124487876688025", "58902169 19 17769628938476391173", "6371009 1 17978207676495802532", "7288768 16 18041277780941952923", "79837 15 17973727166539054786", "9981440 41 18191862538069032034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50814, 10, -2 }, { 1312, 10, -2 }, { 638, 10, -2 }, { 96, 10, -2 }, { 779, 10, -2 }, { 24, 10, -2 }, { 8, 10, -2 }, { -157, 10, -1 }, { 145, 10, -2 }, { -613, 10, -2 }, { 52, 10, -2 }, { 143, 10, -2 }, { -27, 10, -2 }, { -101, 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 { 1081659, 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 { 2853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 21, 29, 59, 113, 20, 61, 70, 80, 99, 13, 97, 42, 112, 98, 28, 123, 121, 52, 56, 83, 89, 88, 84, 114, 90, 37, 116, 49, 43, 72, 78, 27, 68, 94, 9, 92, 31, 71, 122, 111, 81, 38, 23, 57, 19, 126, 127, 125, 115, 48, 101, 2, 30, 58, 33, 104, 34, 95, 105, 96, 41, 15, 54, 24, 91, 102, 25, 4, 77, 44, 75, 35, 46, 66, 6, 118, 62, 67, 76, 108, 79, 119, 107, 8, 65, 103, 36, 120, 17, 39, 5, 22, 7, 63, 100, 50, 55, 74, 18, 12, 14, 53, 26, 124, 40, 73, 85, 60, 82, 47, 106, 11, 109, 16, 64, 86, 45, 110, 3, 93, 87, 32, 51, 10, 117 } } } } }, 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 -0.08", "10 0.45", "11 0.28", "12 0.28", "13 0.2", "14 -0.01", "15 0.08", "16 0.36", "17 -0.15", "18 0.41", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.41", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.14", "26 0.16", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "47 0.15", "5 -0.62", "6 -0.6", "7 -0.62", "8 0.27", "9 0.27" } }, { 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 { 62, 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 cation", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 6 7 21 cation", "5 1 4 13 14 15 rings", "6 2 3 8 9 11 12 rings", "6 5 16 17 18 19 20 rings", "6 7 21 22 23 24 26 rings" } } }, count { heavy-atom 26, 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 3 } } }