PC-Compounds ::= { { id { id cid 56588821 }, 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 }, element { f, f, f, f, f, f, o, o, 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, 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, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 34, 34, 34 }, aid2 { 30, 30, 30, 33, 33, 33, 22, 34, 22, 14, 15, 18, 12, 15, 15, 19, 36, 13, 16, 35, 14, 22, 17, 20, 21, 37, 38, 39, 40, 41, 42, 23, 43, 44, 24, 45, 25, 46, 27, 28, 26, 47, 26, 48, 30, 29, 49, 31, 50, 32, 33, 32, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 16, below 35, 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 }, conformers { { x { { 25443, 10, -4 }, { 3039, 10, -3 }, { 38459, 10, -4 }, { 47169, 10, -4 }, { 4471, 10, -3 }, { 32378, 10, -4 }, { -46704, 10, -4 }, { -33087, 10, -4 }, { -28783, 10, -4 }, { -1519, 10, -3 }, { -16018, 10, -4 }, { -19139, 10, -4 }, { -30763, 10, -4 }, { -35199, 10, -4 }, { -19852, 10, -4 }, { -6997, 10, -4 }, { -47112, 10, -4 }, { -3159, 10, -3 }, { -3361, 10, -4 }, { -2309, 10, -4 }, { -558, 10, -4 }, { -36803, 10, -4 }, { 7808, 10, -4 }, { 8816, 10, -4 }, { 10569, 10, -4 }, { 15256, 10, -4 }, { 17269, 10, -4 }, { 8703, 10, -4 }, { 27627, 10, -4 }, { 27133, 10, -4 }, { 19061, 10, -4 }, { 28525, 10, -4 }, { 37742, 10, -4 }, { -53591, 10, -4 }, { -22664, 10, -4 }, { -21352, 10, -4 }, { -54091, 10, -4 }, { -52818, 10, -4 }, { -43881, 10, -4 }, { -22658, 10, -4 }, { -34671, 10, -4 }, { -39497, 10, -4 }, { -2525, 10, -4 }, { -2501, 10, -4 }, { -7221, 10, -4 }, { -4026, 10, -4 }, { 12306, 10, -4 }, { 15534, 10, -4 }, { 16606, 10, -4 }, { 1454, 10, -4 }, { 19765, 10, -4 }, { 36511, 10, -4 }, { -61265, 10, -4 }, { -46638, 10, -4 }, { -58454, 10, -4 } }, y { { 40539, 10, -4 }, { 43498, 10, -4 }, { 26458, 10, -4 }, { -5927, 10, -4 }, { -13689, 10, -4 }, { 2795, 10, -4 }, { 18327, 10, -4 }, { 26343, 10, -4 }, { -18651, 10, -4 }, { -11257, 10, -4 }, { -33642, 10, -4 }, { 271, 10, -3 }, { 4265, 10, -4 }, { -6106, 10, -4 }, { -20651, 10, -4 }, { 10879, 10, -4 }, { -5165, 10, -4 }, { -29509, 10, -4 }, { -36815, 10, -4 }, { 21105, 10, -4 }, { 8151, 10, -4 }, { 17697, 10, -4 }, { -32165, 10, -4 }, { 286, 10, -2 }, { 15645, 10, -4 }, { 25869, 10, -4 }, { -23111, 10, -4 }, { -36908, 10, -4 }, { -18799, 10, -4 }, { 33904, 10, -4 }, { -32596, 10, -4 }, { -23542, 10, -4 }, { -9113, 10, -4 }, { 30859, 10, -4 }, { 6499, 10, -4 }, { -41383, 10, -4 }, { -13409, 10, -4 }, { 407, 10, -3 }, { -5437, 10, -4 }, { -35544, 10, -4 }, { -25765, 10, -4 }, { -3599, 10, -3 }, { -32514, 10, -4 }, { -47672, 10, -4 }, { 23355, 10, -4 }, { 199, 10, -4 }, { 36521, 10, -4 }, { 13428, 10, -4 }, { -19367, 10, -4 }, { -44024, 10, -4 }, { -36298, 10, -4 }, { -20306, 10, -4 }, { 30128, 10, -4 }, { 38871, 10, -4 }, { 32998, 10, -4 } }, z { { 17815, 10, -4 }, { -315, 10, -3 }, { 7683, 10, -4 }, { 3571, 10, -4 }, { -16591, 10, -4 }, { -9768, 10, -4 }, { -8928, 10, -4 }, { 7991, 10, -4 }, { 5926, 10, -4 }, { -12521, 10, -4 }, { -7298, 10, -4 }, { -9906, 10, -4 }, { -31, 10, -3 }, { 7125, 10, -4 }, { -4789, 10, -4 }, { -5738, 10, -4 }, { 16384, 10, -4 }, { 15443, 10, -4 }, { -13057, 10, -4 }, { -13987, 10, -4 }, { 6331, 10, -4 }, { 29, 10, -3 }, { -4129, 10, -4 }, { -10169, 10, -4 }, { 10151, 10, -4 }, { 19, 10, -2 }, { -893, 10, -3 }, { 896, 10, -3 }, { -644, 10, -4 }, { 5996, 10, -4 }, { 17244, 10, -4 }, { 12443, 10, -4 }, { -5771, 10, -4 }, { -9567, 10, -4 }, { -19601, 10, -4 }, { -3469, 10, -4 }, { 14569, 10, -4 }, { 1502, 10, -3 }, { 26839, 10, -4 }, { 1737, 10, -3 }, { 25252, 10, -4 }, { 1153, 10, -3 }, { -23111, 10, -4 }, { -14354, 10, -4 }, { -23416, 10, -4 }, { 12873, 10, -4 }, { -16734, 10, -4 }, { 1956, 10, -3 }, { -19117, 10, -4 }, { 12818, 10, -4 }, { 2743, 10, -3 }, { 1906, 10, -3 }, { -17319, 10, -4 }, { -1225, 10, -3 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A1500000001" }, { 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 { 85466, 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 { 30447, 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 { "10032420 55 17822015293792232162", "10290309 65 18123469638236753377", "10675989 125 17762037141193032767", "10864689 126 18340207376511718740", "1100329 8 18411695487745096686", "11112241 14 17202176673337356120", "11513181 2 17699580439623868102", "12156800 1 14715979882608950654", "12422481 6 18125696102522753984", "12553582 1 18195518191240798804", "12788726 201 17544198181560354323", "13122387 1 16682315111645685270", "13140716 1 18409165553711237289", "14117953 113 18052249601443803734", "14178342 30 18050843626429626908", "14725015 67 18188498006924410395", "14955137 171 18126875761749665399", "19319366 153 17896042036083641618", "20691752 17 17971464354629617638", "20715895 44 17103681038868521029", "20764821 26 18265030553352178324", "23559900 14 18341886360247022065", "3298306 158 18337391522394490359", "350125 39 18410304601441309857", "35225 105 17267232748701251002", "463206 1 18190463766521820090", "5265222 85 17689728871432169124", "56638632 33 17606386671244947802", "57527585 103 16671054510755619650", "6004065 56 18051671288772270213", "6287921 2 18196093463497720166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62938, 10, -2 }, { 848, 10, -2 }, { 622, 10, -2 }, { 153, 10, -2 }, { 47, 10, -1 }, { 193, 10, -2 }, { -18, 10, -2 }, { 283, 10, -2 }, { -37, 10, -2 }, { -309, 10, -2 }, { -97, 10, -2 }, { -8, 10, -2 }, { -36, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1357083, 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 { 3481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 119, 121, 12, 166, 112, 151, 159, 55, 141, 104, 77, 79, 152, 23, 140, 97, 128, 171, 83, 131, 82, 150, 76, 87, 90, 146, 129, 61, 65, 93, 143, 160, 167, 42, 51, 111, 64, 155, 19, 88, 69, 164, 38, 154, 173, 45, 134, 108, 153, 105, 21, 73, 58, 72, 139, 74, 116, 60, 107, 25, 145, 89, 59, 114, 4, 26, 49, 130, 162, 158, 48, 47, 85, 133, 20, 109, 95, 124, 174, 80, 123, 86, 126, 138, 29, 127, 144, 35, 91, 81, 71, 84, 170, 28, 46, 168, 132, 40, 163, 67, 66, 101, 117, 149, 75, 96, 102, 57, 37, 98, 125, 2, 165, 115, 54, 136, 148, 172, 22, 15, 17, 137, 52, 56, 120, 3, 92, 68, 70, 113, 135, 122, 50, 39, 169, 147, 6, 9, 34, 103, 62, 157, 8, 7, 63, 106, 32, 78, 16, 30, 118, 43, 99, 110, 13, 53, 33, 41, 142, 94, 24, 156, 14, 27, 44, 10, 100, 36, 161, 18, 31, 5 } } } } }, 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 { "43", "1 -0.34", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.12", "14 -0.04", "15 0.55", "16 -0.14", "17 0.14", "18 0.37", "19 0.51", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.71", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 1.16", "31 -0.15", "32 -0.15", "33 1.16", "34 0.28", "36 0.4", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "6 -0.34", "7 -0.43", "8 -0.57", "9 -0.52" } }, { 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 { 84, 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 { "6", "1 11 donor", "1 8 acceptor", "4 9 10 11 15 cation", "6 16 20 21 24 25 26 rings", "6 23 27 28 29 31 32 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 2 } } }