PC-Compounds ::= { { id { id cid 58953917 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 15, 28, 15, 16, 49, 17, 28, 63, 25, 29, 65, 27, 29, 9, 11, 12, 36, 10, 13, 14, 37, 10, 15, 38, 39, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 23, 24, 18, 19, 50, 20, 51, 52, 21, 53, 54, 22, 55, 56, 22, 57, 58, 59, 60, 25, 61, 26, 62, 27, 27, 64, 30, 31, 32, 33, 34, 35, 34, 66, 35, 67, 68, 69 }, order { double, double, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 15, below 38, parity any, type tetrahedral } }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 46718, 10, -4 }, { -72021, 10, -4 }, { 50185, 10, -4 }, { -68254, 10, -4 }, { 965, 10, -4 }, { -2098, 10, -4 }, { 75367, 10, -4 }, { 82732, 10, -4 }, { 68859, 10, -4 }, { 72813, 10, -4 }, { 71602, 10, -4 }, { 9065, 10, -3 }, { 75833, 10, -4 }, { 94953, 10, -4 }, { 53945, 10, -4 }, { 37067, 10, -4 }, { -82145, 10, -4 }, { -88092, 10, -4 }, { -83829, 10, -4 }, { -82787, 10, -4 }, { -78531, 10, -4 }, { -84678, 10, -4 }, { 26213, 10, -4 }, { 35198, 10, -4 }, { 13523, 10, -4 }, { 22363, 10, -4 }, { 11343, 10, -4 }, { -64037, 10, -4 }, { -8021, 10, -4 }, { -49712, 10, -4 }, { -22233, 10, -4 }, { -44904, 10, -4 }, { -40781, 10, -4 }, { -31165, 10, -4 }, { -27042, 10, -4 }, { 723, 10, -2 }, { 8586, 10, -3 }, { 72759, 10, -4 }, { 64251, 10, -4 }, { 77616, 10, -4 }, { 76557, 10, -4 }, { 60847, 10, -4 }, { 93844, 10, -4 }, { 95697, 10, -4 }, { 82588, 10, -4 }, { 67042, 10, -4 }, { 100024, 10, -4 }, { 102252, 10, -4 }, { 57556, 10, -4 }, { -87571, 10, -4 }, { -86057, 10, -4 }, { -99004, 10, -4 }, { -94489, 10, -4 }, { -78741, 10, -4 }, { -8796, 10, -3 }, { -72141, 10, -4 }, { -67613, 10, -4 }, { -80788, 10, -4 }, { -95391, 10, -4 }, { -80166, 10, -4 }, { 26899, 10, -4 }, { 43745, 10, -4 }, { -61419, 10, -4 }, { 21013, 10, -4 }, { -1133, 10, -4 }, { -51695, 10, -4 }, { -44111, 10, -4 }, { -27627, 10, -4 }, { -2036, 10, -3 } }, y { { -13247, 10, -4 }, { 172, 10, -2 }, { 10018, 10, -4 }, { -5678, 10, -4 }, { 6647, 10, -4 }, { 28641, 10, -4 }, { -5385, 10, -4 }, { -25778, 10, -4 }, { -4707, 10, -4 }, { -17035, 10, -4 }, { -18579, 10, -4 }, { -5288, 10, -4 }, { -30586, 10, -4 }, { -17239, 10, -4 }, { -3336, 10, -4 }, { 15228, 10, -4 }, { -9657, 10, -4 }, { -10954, 10, -4 }, { -2264, 10, -3 }, { -23178, 10, -4 }, { -34847, 10, -4 }, { -35986, 10, -4 }, { 6413, 10, -4 }, { 29057, 10, -4 }, { 12123, 10, -4 }, { 34566, 10, -4 }, { 25858, 10, -4 }, { 7663, 10, -4 }, { 16909, 10, -4 }, { 10034, 10, -4 }, { 14565, 10, -4 }, { 21692, 10, -4 }, { 641, 10, -4 }, { 23957, 10, -4 }, { 2907, 10, -4 }, { 3123, 10, -4 }, { -3435, 10, -3 }, { 412, 10, -3 }, { -23103, 10, -4 }, { -13684, 10, -4 }, { -19128, 10, -4 }, { -19016, 10, -4 }, { 4071, 10, -4 }, { -5737, 10, -4 }, { -3704, 10, -3 }, { -36659, 10, -4 }, { -1364, 10, -3 }, { -23322, 10, -4 }, { 17034, 10, -4 }, { -1707, 10, -4 }, { -1931, 10, -4 }, { -11799, 10, -4 }, { -24164, 10, -4 }, { -21855, 10, -4 }, { -24108, 10, -4 }, { -21807, 10, -4 }, { -34321, 10, -4 }, { -43913, 10, -4 }, { -38158, 10, -4 }, { -44419, 10, -4 }, { -434, 10, -3 }, { 35781, 10, -4 }, { -13074, 10, -4 }, { 45325, 10, -4 }, { -3243, 10, -4 }, { 29106, 10, -4 }, { -8403, 10, -4 }, { 3309, 10, -3 }, { -4518, 10, -4 } }, z { { -4265, 10, -4 }, { 3671, 10, -4 }, { -3624, 10, -4 }, { 403, 10, -3 }, { -588, 10, -4 }, { 361, 10, -4 }, { 866, 10, -3 }, { -5729, 10, -4 }, { -5327, 10, -4 }, { -1363, 10, -3 }, { 15696, 10, -4 }, { 6743, 10, -4 }, { 7137, 10, -4 }, { -19, 10, -2 }, { -4335, 10, -4 }, { -261, 10, -3 }, { 4608, 10, -4 }, { -9455, 10, -4 }, { 1257, 10, -3 }, { -16945, 10, -4 }, { 5044, 10, -4 }, { -8872, 10, -4 }, { -2216, 10, -4 }, { -2015, 10, -4 }, { -1206, 10, -4 }, { -1003, 10, -4 }, { -596, 10, -4 }, { 3593, 10, -4 }, { 338, 10, -4 }, { 2783, 10, -4 }, { 1173, 10, -4 }, { -318, 10, -3 }, { 7939, 10, -4 }, { -3985, 10, -4 }, { 7134, 10, -4 }, { 1485, 10, -3 }, { -11787, 10, -4 }, { -10594, 10, -4 }, { -16776, 10, -4 }, { -22918, 10, -4 }, { 25469, 10, -4 }, { 17736, 10, -4 }, { 2004, 10, -4 }, { 1647, 10, -3 }, { 12879, 10, -4 }, { 4669, 10, -4 }, { -10933, 10, -4 }, { 3576, 10, -4 }, { -3754, 10, -4 }, { 9871, 10, -4 }, { -15346, 10, -4 }, { -8635, 10, -4 }, { 14692, 10, -4 }, { 22253, 10, -4 }, { -26562, 10, -4 }, { -19198, 10, -4 }, { 4209, 10, -4 }, { 10777, 10, -4 }, { -7952, 10, -4 }, { -1422, 10, -3 }, { -2621, 10, -4 }, { -2331, 10, -4 }, { 2831, 10, -4 }, { -547, 10, -4 }, { -916, 10, -4 }, { -731, 10, -3 }, { 12948, 10, -4 }, { -8709, 10, -4 }, { 11425, 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 "038390BD00000001" }, { 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 { 83582, 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 { 5593, 10, -2 } }, { 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 12103556468625487076", "10119406 146 18113904892635071931", "10533779 47 15626234472951401862", "11135609 99 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"1754908 1 16988843886666448139", "1754911 235 11674881099822496826", "19841028 212 18411139151561595080", "20165401 70 18340768229592587263", "2026 5 18409731724922461347", "20982279 24 17677911187750125691", "21130935 74 18342178907865738769", "212700 22 18410852165925955123", "21585482 111 9511473212418240931", "21792938 169 18196360640687467780", "22002106 203 18340480157599201611", "23569917 315 18335147544255159459", "23569943 247 18336829702233746195", "23576562 1 13985243175405367743", "25025965 108 18130497631305639343", "25242607 90 18342735225850980608", "25269216 80 13696162855443602233", "2851757 41 18410020930803556850", "3383291 50 18410014312633097802", "3711267 37 9223226381629672175", "406291 66 18411419509598492131", "4149490 64 18343017830963701040", "4173938 188 18273208712698470346", "44389302 135 18268426842277583538", "44802255 64 13190343479078411433", "4625314 4 18408885153479255357", "54039377 194 18412263930328713141", "5718773 13 18410856577262978325", "6201320 221 16734369535737757138", "6201320 82 8358263699941564839", "6289498 60 11095896934190581479", "636775 72 9583520911209870591", "6691757 9 15482378803784689501", "9962374 69 18409165541301413860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68862, 10, -2 }, { 3726, 10, -2 }, { 428, 10, -2 }, { 107, 10, -2 }, { 529, 10, -2 }, { 7, 10, -1 }, { -4, 10, -2 }, { 4306, 10, -2 }, { -31, 10, -2 }, { 259, 10, -2 }, { -33, 10, -2 }, { 32, 10, -2 }, { 73, 10, -2 }, { -116, 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 { 1512392, 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 { 3659, 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, 41, 62, 55, 18, 27, 15, 52, 56, 60, 11, 28, 14, 5, 58, 65, 8, 25, 48, 42, 17, 3, 61, 20, 21, 7, 47, 30, 38, 40, 29, 32, 23, 54, 26, 71, 50, 12, 16, 46, 22, 45, 37, 59, 33, 49, 43, 13, 63, 19, 53, 72, 36, 44, 10, 51, 67, 9, 57, 35, 39, 4, 2, 66, 70, 31, 68, 6, 24, 64, 34, 69 } } } } }, 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 -0.57", "15 0.57", "16 0.12", "17 0.3", "2 -0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.23", "28 0.54", "29 0.13", "3 -0.55", "30 0.09", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.73", "49 0.37", "5 0.03", "6 -0.57", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.27", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "9 0.06" } }, { 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 { 94, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "3 5 6 29 cation", "5 5 6 25 27 29 rings", "6 16 23 24 25 26 27 rings", "6 17 18 19 20 21 22 rings", "6 30 31 32 33 34 35 rings", "8 7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }