PC-Compounds ::= { { id { id cid 56840752 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 20, 24, 22, 25, 5, 7, 11, 10, 17, 6, 26, 27, 9, 28, 29, 8, 12, 10, 14, 15, 16, 13, 30, 31, 32, 17, 33, 18, 23, 19, 34, 20, 35, 21, 36, 37, 19, 38, 39, 22, 22, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, 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, 48, 49 }, conformers { { x { { -41813, 10, -4 }, { -61827, 10, -4 }, { 11721, 10, -4 }, { 40166, 10, -4 }, { -1231, 10, -4 }, { -10964, 10, -4 }, { 21422, 10, -4 }, { 30733, 10, -4 }, { -24517, 10, -4 }, { 40052, 10, -4 }, { 14647, 10, -4 }, { 21515, 10, -4 }, { 49299, 10, -4 }, { 30902, 10, -4 }, { -26999, 10, -4 }, { -34557, 10, -4 }, { 31011, 10, -4 }, { 4947, 10, -3 }, { 40262, 10, -4 }, { -39521, 10, -4 }, { -4708, 10, -3 }, { -49561, 10, -4 }, { 59421, 10, -4 }, { -31018, 10, -4 }, { -71533, 10, -4 }, { -5312, 10, -4 }, { -248, 10, -4 }, { -12164, 10, -4 }, { -6905, 10, -4 }, { 22852, 10, -4 }, { 1752, 10, -3 }, { 5976, 10, -4 }, { 14532, 10, -4 }, { 23824, 10, -4 }, { -188, 10, -2 }, { -32721, 10, -4 }, { 31583, 10, -4 }, { 56736, 10, -4 }, { 40359, 10, -4 }, { -54389, 10, -4 }, { 5443, 10, -3 }, { 65768, 10, -4 }, { 66002, 10, -4 }, { -34603, 10, -4 }, { -22512, 10, -4 }, { -28166, 10, -4 }, { -80673, 10, -4 }, { -74071, 10, -4 }, { -68423, 10, -4 } }, y { { -24537, 10, -4 }, { -6865, 10, -4 }, { 18558, 10, -4 }, { -8776, 10, -4 }, { 13912, 10, -4 }, { 12729, 10, -4 }, { 9321, 10, -4 }, { 3497, 10, -4 }, { 7475, 10, -4 }, { -5624, 10, -4 }, { 32727, 10, -4 }, { 6094, 10, -4 }, { -11409, 10, -4 }, { 6555, 10, -4 }, { -6251, 10, -4 }, { 16344, 10, -4 }, { -2934, 10, -4 }, { -8368, 10, -4 }, { 624, 10, -4 }, { -11108, 10, -4 }, { 11486, 10, -4 }, { -2239, 10, -4 }, { -21163, 10, -4 }, { -32909, 10, -4 }, { 286, 10, -3 }, { 2074, 10, -3 }, { 4213, 10, -4 }, { 22498, 10, -4 }, { 6146, 10, -4 }, { 34933, 10, -4 }, { 36182, 10, -4 }, { 3864, 10, -3 }, { 10495, 10, -4 }, { 13527, 10, -4 }, { -12653, 10, -4 }, { 27056, 10, -4 }, { -5818, 10, -4 }, { -12948, 10, -4 }, { 3008, 10, -4 }, { 18953, 10, -4 }, { -2986, 10, -3 }, { -16426, 10, -4 }, { -24847, 10, -4 }, { -43245, 10, -4 }, { -32185, 10, -4 }, { -31019, 10, -4 }, { -2571, 10, -4 }, { 9524, 10, -4 }, { 8355, 10, -4 } }, z { { -1101, 10, -4 }, { 6623, 10, -4 }, { -1432, 10, -4 }, { -15763, 10, -4 }, { 3044, 10, -4 }, { -8676, 10, -4 }, { -5997, 10, -4 }, { 2707, 10, -4 }, { -4611, 10, -4 }, { -2673, 10, -4 }, { -1278, 10, -4 }, { -19491, 10, -4 }, { 598, 10, -3 }, { 16422, 10, -4 }, { -4732, 10, -4 }, { -725, 10, -4 }, { -23828, 10, -4 }, { 19614, 10, -4 }, { 24846, 10, -4 }, { -965, 10, -4 }, { 3039, 10, -4 }, { 292, 10, -3 }, { 821, 10, -4 }, { -5202, 10, -4 }, { 10457, 10, -4 }, { 10609, 10, -4 }, { 81, 10, -2 }, { -13549, 10, -4 }, { -1645, 10, -3 }, { 5629, 10, -4 }, { -11268, 10, -4 }, { 1856, 10, -4 }, { -26525, 10, -4 }, { 20833, 10, -4 }, { -7811, 10, -4 }, { -575, 10, -4 }, { -34272, 10, -4 }, { 26274, 10, -4 }, { 35438, 10, -4 }, { 5942, 10, -4 }, { -3582, 10, -4 }, { -6743, 10, -4 }, { 8766, 10, -4 }, { -4726, 10, -4 }, { 1662, 10, -4 }, { -15608, 10, -4 }, { 13079, 10, -4 }, { 2143, 10, -4 }, { 19407, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363523000000001" }, { 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 { 1129439, 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 { 35558, 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 { "10319926 262 18201726150182406043", "10622 236 16445573971837968386", "10928967 22 17749379395250647659", "11405975 8 18342178925145405689", "11796584 16 18042114363404148924", "12633257 1 18412549838165191439", "13675066 3 17704071793903545597", "14251751 18 18411135852805061331", "14420673 8 18410858720367626811", "14528608 73 8430597206972872953", "15183329 4 16008742468920361661", "15348495 7 17774714346482969667", "15537594 2 17894917351419973611", "15575132 122 8070036554121711547", "17134984 74 16081095887357374696", "17492 89 18193557998332480255", "1813 80 17749108911264046045", "1979834 28 17346608464531804127", "20626108 58 18113896074533943284", "20645477 70 15068620495997600220", "21033648 29 17060336275729594001", "21859007 373 17986388898201567097", "221357 26 14201397170540765663", "23522609 53 17534093846417985573", "23559900 14 18130239249497056501", "3004659 81 17749111063021042060", "312425 54 18060412525765376571", "3383291 50 18343302609308754475", "338550 245 18187647989740883222", "3411729 13 18268429221409981152", "3472631 163 10087341340701447602", "351380 3 17676486120740588762", "46194498 28 13551199891719700054", "463206 1 18187081758622371882", "474 4 12679469702687280877", "497634 4 14418133994442104909", "5104073 3 18198913685527877137", "5281201 14 13984657040500850286", "559249 180 18187925028712202565", "5924683 9 17416954196976601983", "6823239 73 18058465329696302804", "7808743 9 9367047966188819460", "7970288 3 18261951835006446610", "960060 61 16588029012892990516", "9841814 1 18408885170031474328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49279, 10, -2 }, { 1559, 10, -2 }, { 26, 10, -1 }, { 178, 10, -2 }, { 1275, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { 734, 10, -2 }, { 554, 10, -2 }, { 94, 10, -2 }, { -35, 10, -2 }, { -298, 10, -2 }, { 6, 10, -2 }, { -42, 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 { 1060241, 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 { 2728, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 76, 12, 40, 54, 67, 47, 58, 62, 60, 65, 86, 44, 59, 82, 78, 56, 36, 46, 63, 48, 57, 32, 85, 53, 42, 29, 74, 72, 34, 75, 61, 84, 33, 51, 20, 18, 30, 39, 77, 6, 90, 35, 71, 27, 81, 28, 4, 66, 45, 19, 23, 50, 73, 24, 7, 22, 83, 69, 93, 15, 5, 38, 9, 70, 13, 91, 37, 92, 25, 55, 26, 10, 80, 43, 8, 88, 31, 49, 3, 89, 16, 21, 17, 68, 41, 14, 2, 79, 11, 87, 52, 64 } } } } }, 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 { "32", "1 -0.36", "10 0.31", "11 0.37", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.14", "24 0.28", "25 0.28", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 0.37", "6 0.14", "7 0.1", "9 -0.14" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 4 7 8 10 12 17 rings", "6 8 10 13 14 18 19 rings", "6 9 15 16 20 21 22 rings" } } }, count { heavy-atom 25, 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 } } }