PC-Compounds ::= { { id { id cid 60218002 }, 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, f, o, o, o, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 13, 22, 19, 7, 7, 19, 20, 21, 14, 9, 11, 12, 27, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 16, 17, 17, 18, 19, 18, 38, 39, 40, 22, 23, 41, 42, 43, 24, 25, 44, 26, 45, 26, 46, 47 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 { { 39843, 10, -4 }, { -3913, 10, -3 }, { -26187, 10, -4 }, { 22584, 10, -4 }, { 21586, 10, -4 }, { -2653, 10, -3 }, { 19694, 10, -4 }, { 64342, 10, -4 }, { 5971, 10, -3 }, { 44506, 10, -4 }, { 59212, 10, -4 }, { 79557, 10, -4 }, { 21987, 10, -4 }, { 14053, 10, -4 }, { -5787, 10, -4 }, { 16034, 10, -4 }, { 167, 10, -4 }, { 2148, 10, -4 }, { -20264, 10, -4 }, { -40962, 10, -4 }, { -185, 10, -2 }, { -46776, 10, -4 }, { -49022, 10, -4 }, { -60652, 10, -4 }, { -62899, 10, -4 }, { -68715, 10, -4 }, { 60072, 10, -4 }, { 64093, 10, -4 }, { 63736, 10, -4 }, { 40347, 10, -4 }, { 40092, 10, -4 }, { 63448, 10, -4 }, { 48341, 10, -4 }, { 61972, 10, -4 }, { 8337, 10, -3 }, { 82558, 10, -4 }, { 84408, 10, -4 }, { 21946, 10, -4 }, { -6071, 10, -4 }, { -239, 10, -3 }, { -15766, 10, -4 }, { -24185, 10, -4 }, { -9358, 10, -4 }, { -45138, 10, -4 }, { -65178, 10, -4 }, { -69191, 10, -4 }, { -79521, 10, -4 } }, y { { 10515, 10, -4 }, { -27288, 10, -4 }, { 12347, 10, -4 }, { 24689, 10, -4 }, { 39208, 10, -4 }, { -3354, 10, -4 }, { 27724, 10, -4 }, { -2138, 10, -3 }, { -7459, 10, -4 }, { -6122, 10, -4 }, { -32111, 10, -4 }, { -22379, 10, -4 }, { 9398, 10, -4 }, { 17754, 10, -4 }, { 6838, 10, -4 }, { -237, 10, -4 }, { 16473, 10, -4 }, { -1517, 10, -4 }, { 5503, 10, -4 }, { -4853, 10, -4 }, { -11018, 10, -4 }, { -16948, 10, -4 }, { 5832, 10, -4 }, { -18358, 10, -4 }, { 4419, 10, -4 }, { -7674, 10, -4 }, { -23328, 10, -4 }, { -5367, 10, -4 }, { 58, 10, -4 }, { -13354, 10, -4 }, { -7948, 10, -4 }, { -41898, 10, -4 }, { -33203, 10, -4 }, { -29861, 10, -4 }, { -14877, 10, -4 }, { -32242, 10, -4 }, { -20743, 10, -4 }, { -6795, 10, -4 }, { 22966, 10, -4 }, { -9041, 10, -4 }, { -20585, 10, -4 }, { -12626, 10, -4 }, { -576, 10, -3 }, { 15689, 10, -4 }, { -27773, 10, -4 }, { 1279, 10, -3 }, { -876, 10, -3 } }, z { { -6667, 10, -4 }, { 9202, 10, -4 }, { -15882, 10, -4 }, { 21572, 10, -4 }, { 5137, 10, -4 }, { 1763, 10, -4 }, { 9768, 10, -4 }, { 4366, 10, -4 }, { -365, 10, -4 }, { -1038, 10, -4 }, { -5269, 10, -4 }, { 5564, 10, -4 }, { -6559, 10, -4 }, { 1303, 10, -4 }, { -7119, 10, -4 }, { -14702, 10, -4 }, { 1022, 10, -4 }, { -14982, 10, -4 }, { -7414, 10, -4 }, { 1606, 10, -4 }, { 11424, 10, -4 }, { 5409, 10, -4 }, { -2322, 10, -4 }, { 5281, 10, -4 }, { -2451, 10, -4 }, { 1351, 10, -4 }, { 14286, 10, -4 }, { -10215, 10, -4 }, { 6552, 10, -4 }, { -8082, 10, -4 }, { 8816, 10, -4 }, { -2741, 10, -4 }, { -4725, 10, -4 }, { -15627, 10, -4 }, { 1257, 10, -3 }, { 9257, 10, -4 }, { -4118, 10, -4 }, { -21043, 10, -4 }, { 7138, 10, -4 }, { -21382, 10, -4 }, { 6874, 10, -4 }, { 20636, 10, -4 }, { 14231, 10, -4 }, { -4618, 10, -4 }, { 8251, 10, -4 }, { -5336, 10, -4 }, { 1293, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396DA9200000001" }, { 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 { 92334, 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 { 40699, 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 18408876352621527193", "10674148 151 16950281771991752644", "11456790 92 18271538528755090305", "11524674 6 17988924474788433727", "117089 54 17911247114203405734", "11796584 16 18113618992923836138", "12236239 1 16009024042881936093", "12403259 118 16988578896217214577", "12516196 113 18413106135362327858", "12616971 3 17131836521047488877", "12895836 83 8574414414808118214", "13533116 47 18410857706506970544", "13673619 4 18187083940486421716", "13685833 64 18408603639578378310", "13782708 43 18334013908320399647", "14251764 30 18336261263380847658", "14420673 8 18261114071591592195", "14955137 171 18343582924079091342", "15183329 4 16515685528952690962", "15475509 35 18409726283820948026", "15475509 8 16950285087521597077", "15510800 12 18269840809899026030", "15927050 60 17910393124237465662", "1979834 28 17131841936953666390", "20832881 197 18409451388132566216", "21130935 74 18411422847131401507", "21344244 78 16630252471371063536", "21641784 216 12973873797795239798", "23522609 53 18045537215684213964", "23559900 14 18114183098381715869", "23569943 247 18334294241348143115", "3004659 81 17749108889962892442", "34797466 226 16950567722556482028", "437815 12 18410295787577964810", "465052 167 18341617031532088060", "5104073 3 17416687049857802751", "559249 180 18259987063825721775", "5718773 13 18337390543337950535", "59755656 215 17821725014243399339", "6138700 20 18114183012472112627", "636775 8 18339086965958819782", "7495541 125 18411422855473422844", "8863177 126 18336828692589701494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50407, 10, -2 }, { 1888, 10, -2 }, { 327, 10, -2 }, { 124, 10, -2 }, { 634, 10, -2 }, { 76, 10, -2 }, { 6, 10, -2 }, { -1792, 10, -2 }, { 235, 10, -2 }, { 41, 10, -1 }, { 123, 10, -2 }, { 36, 10, -2 }, { 46, 10, -2 }, { 135, 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 { 1042859, 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 { 2934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 108, 95, 119, 26, 106, 164, 184, 99, 199, 187, 170, 148, 74, 122, 194, 14, 41, 87, 60, 185, 83, 155, 97, 189, 7, 114, 156, 85, 128, 198, 125, 139, 54, 111, 50, 195, 62, 181, 131, 130, 206, 121, 153, 134, 118, 160, 191, 77, 115, 69, 70, 140, 102, 13, 96, 142, 135, 159, 10, 46, 172, 91, 116, 161, 89, 145, 168, 149, 84, 27, 158, 45, 126, 205, 202, 163, 33, 43, 47, 175, 104, 42, 40, 105, 86, 112, 200, 203, 190, 192, 24, 174, 120, 18, 79, 144, 25, 151, 63, 103, 177, 35, 82, 152, 183, 8, 21, 101, 157, 72, 169, 23, 146, 162, 12, 117, 53, 76, 136, 138, 188, 193, 32, 81, 98, 73, 204, 68, 80, 51, 196, 49, 88, 180, 109, 182, 137, 20, 75, 90, 150, 55, 110, 178, 167, 124, 133, 29, 166, 132, 52, 78, 16, 186, 123, 179, 2, 127, 92, 147, 3, 113, 141, 129, 31, 17, 34, 197, 58, 154, 56, 4, 100, 143, 48, 67, 71, 107, 173, 59, 66, 93, 38, 165, 176, 201, 65, 64, 61, 30, 44, 171, 5, 37, 11, 36, 22, 39, 94, 6, 19, 15, 57, 28 } } } } }, 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 { "29", "1 -0.33", "10 0.23", "13 0.1", "14 0.13", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.19", "20 0.12", "21 0.3", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.52", "6 -0.48", "7 0.91" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "3 8 11 12 hydrophobe", "4 1 8 9 10 hydrophobe", "6 13 14 15 16 17 18 rings", "6 20 22 23 24 25 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 1 } } }