PC-Compounds ::= { { id { id cid 70685923 }, 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 }, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 5, 7, 27, 10, 20, 21, 6, 11, 12, 13, 10, 25, 26, 9, 11, 14, 12, 15, 28, 29, 16, 17, 18, 30, 19, 31, 22, 32, 23, 33, 19, 34, 35, 36, 37, 38, 39, 40, 41, 24, 42, 24, 43, 44 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -14933, 10, -4 }, { -1529, 10, -3 }, { 8962, 10, -4 }, { 35919, 10, -4 }, { -223, 10, -3 }, { -2488, 10, -4 }, { 12969, 10, -4 }, { -2763, 10, -3 }, { -27766, 10, -4 }, { 27669, 10, -4 }, { -1495, 10, -3 }, { -1522, 10, -3 }, { 9984, 10, -4 }, { -39649, 10, -4 }, { -39901, 10, -4 }, { 17278, 10, -4 }, { 14595, 10, -4 }, { -51726, 10, -4 }, { -51851, 10, -4 }, { 48808, 10, -4 }, { 37968, 10, -4 }, { 29185, 10, -4 }, { 26501, 10, -4 }, { 33796, 10, -4 }, { 11044, 10, -4 }, { 7248, 10, -4 }, { 1671, 10, -3 }, { 30743, 10, -4 }, { 28699, 10, -4 }, { -39824, 10, -4 }, { -40257, 10, -4 }, { 13823, 10, -4 }, { 9023, 10, -4 }, { -61032, 10, -4 }, { -61255, 10, -4 }, { 54904, 10, -4 }, { 54482, 10, -4 }, { 47368, 10, -4 }, { 42938, 10, -4 }, { 44148, 10, -4 }, { 28528, 10, -4 }, { 34873, 10, -4 }, { 30094, 10, -4 }, { 43071, 10, -4 } }, y { { -26748, 10, -4 }, { 25797, 10, -4 }, { -14241, 10, -4 }, { -17035, 10, -4 }, { -6792, 10, -4 }, { 6466, 10, -4 }, { -25509, 10, -4 }, { -7631, 10, -4 }, { 6066, 10, -4 }, { -28597, 10, -4 }, { -14654, 10, -4 }, { 13741, 10, -4 }, { 14077, 10, -4 }, { -14829, 10, -4 }, { 12618, 10, -4 }, { 15578, 10, -4 }, { 19843, 10, -4 }, { -8285, 10, -4 }, { 5424, 10, -4 }, { -17775, 10, -4 }, { -16077, 10, -4 }, { 22845, 10, -4 }, { 27108, 10, -4 }, { 2861, 10, -3 }, { -23712, 10, -4 }, { -34411, 10, -4 }, { -8861, 10, -4 }, { -37551, 10, -4 }, { -31053, 10, -4 }, { -25529, 10, -4 }, { 23304, 10, -4 }, { 11135, 10, -4 }, { 18766, 10, -4 }, { -13885, 10, -4 }, { 10514, 10, -4 }, { -8959, 10, -4 }, { -26726, 10, -4 }, { -17826, 10, -4 }, { -24951, 10, -4 }, { -7343, 10, -4 }, { -14625, 10, -4 }, { 23999, 10, -4 }, { 31595, 10, -4 }, { 34261, 10, -4 } }, z { { -5743, 10, -4 }, { 3727, 10, -4 }, { -6345, 10, -4 }, { 2352, 10, -4 }, { -371, 10, -3 }, { -1285, 10, -4 }, { 1619, 10, -4 }, { -1046, 10, -4 }, { 1417, 10, -4 }, { -915, 10, -4 }, { -3652, 10, -4 }, { 1475, 10, -4 }, { -1327, 10, -4 }, { -1058, 10, -4 }, { 387, 10, -3 }, { 10467, 10, -4 }, { -1316, 10, -3 }, { 1388, 10, -4 }, { 3849, 10, -4 }, { -4557, 10, -4 }, { 16817, 10, -4 }, { 10427, 10, -4 }, { -13201, 10, -4 }, { -1408, 10, -4 }, { 12257, 10, -4 }, { -1203, 10, -4 }, { -10151, 10, -4 }, { 4637, 10, -4 }, { -11577, 10, -4 }, { -2953, 10, -4 }, { 5817, 10, -4 }, { 19771, 10, -4 }, { -22436, 10, -4 }, { 1372, 10, -4 }, { 5753, 10, -4 }, { -2277, 10, -4 }, { -1762, 10, -4 }, { -15419, 10, -4 }, { 20905, 10, -4 }, { 19203, 10, -4 }, { 22157, 10, -4 }, { 19607, 10, -4 }, { -22416, 10, -4 }, { -1441, 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 "043694E300000002" }, { 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 { 790666, 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 { 4062, 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 { "10616163 171 18121500416873200371", "1100329 8 18411138034648791923", "11680986 33 18335709376851841099", "11963148 33 17903352955301384235", "12035758 1 17829595172114075969", "12422481 6 18120901059204678864", "12553582 1 18264758879670555286", "12592029 89 18264495163866415313", "12644460 14 18335714848476386217", "13140716 1 18410855499063059579", "13533116 47 18342736360223409011", "14020679 6 17897467003337239113", "14178342 30 17837475719963230826", "14787075 74 18042133076513776290", "14955137 171 17766031331307009083", "15196674 1 18412546539830748395", "15536298 74 18342176687039936051", "15927050 60 18125442162386438918", "1601671 61 18268712723278296486", "17492 54 18042709294274802822", "1813 80 17822282458190886192", "18336668 15 18188216395051155596", "18785283 64 18334015025143550772", "19591789 44 18412547647468353567", "20028762 73 17048247463447901023", "20600515 1 17767971930970752956", "20642791 178 18263379022151753364", "20691752 17 17749100136429374038", "20739085 24 18260824921318146580", "20905425 154 18127136483633981526", "21033648 29 17344043209431233755", "21421861 104 18408887338715080928", "21859007 373 17751341899590570773", "22182313 1 18042945645291581652", "23366157 5 18186804690160241406", "23419403 2 18042104501721433575", "23559900 14 18410288099470330345", "25147074 1 18273498988157764583", "335352 9 18340207376110694821", "338550 245 18336827597504695596", "3411729 13 18339920528351637672", "350125 39 18339085882735218205", "43471831 8 18266457792053254500", "4409770 3 17034152291135095164", "5104073 3 18339655499089339267", "5265222 85 17692255558127737548", "59755656 215 18339929315691266556", "6443956 14 18412262801142795152", "67856867 119 18412543223947242871", "7364860 26 18413108368259680740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47221, 10, -2 }, { 93, 10, -1 }, { 382, 10, -2 }, { 104, 10, -2 }, { 58, 10, -1 }, { 2, 10, -2 }, { 1, 10, -1 }, { 183, 10, -2 }, { 125, 10, -2 }, { -428, 10, -2 }, { -3, 10, -1 }, { -95, 10, -2 }, { -26, 10, -2 }, { -81, 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 { 1025639, 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 { 2585, 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 { 2, 6, 8, 5, 4, 1, 12, 7, 3, 11, 13, 10, 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 -0.57", "10 0.27", "11 0.47", "12 0.47", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.27", "21 0.27", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.4", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "5 0.11", "6 -0.01", "7 0.37", "8 0.09", "9 0.09" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "6 13 16 17 22 23 24 rings", "6 5 6 8 9 11 12 rings", "6 8 9 14 15 18 19 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 3 } } }