PC-Compounds ::= { { id { id cid 56592259 }, 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 }, element { o, o, n, 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 29, 31, 30, 32, 8, 9, 12, 10, 11, 13, 6, 22, 27, 18, 24, 25, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 16, 41, 42, 14, 15, 20, 43, 21, 44, 45, 46, 47, 18, 20, 21, 19, 22, 23, 48, 49, 25, 24, 26, 28, 50, 29, 51, 52, 53, 54, 30, 55, 30, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 13904, 10, -4 }, { 40873, 10, -4 }, { -6574, 10, -3 }, { -39275, 10, -4 }, { 30242, 10, -4 }, { 16828, 10, -4 }, { 52892, 10, -4 }, { -57212, 10, -4 }, { -62849, 10, -4 }, { -42397, 10, -4 }, { -48217, 10, -4 }, { -79865, 10, -4 }, { -25944, 10, -4 }, { -19213, 10, -4 }, { -19392, 10, -4 }, { -8882, 10, -3 }, { 626, 10, -4 }, { 14353, 10, -4 }, { 26127, 10, -4 }, { -5929, 10, -4 }, { -6107, 10, -4 }, { 3638, 10, -3 }, { 29487, 10, -4 }, { 4325, 10, -3 }, { 49711, 10, -4 }, { 19613, 10, -4 }, { 36703, 10, -4 }, { 46668, 10, -4 }, { 23428, 10, -4 }, { 36945, 10, -4 }, { 286, 10, -4 }, { 42646, 10, -4 }, { -59322, 10, -4 }, { -59236, 10, -4 }, { -65092, 10, -4 }, { -68803, 10, -4 }, { -39897, 10, -4 }, { -3649, 10, -3 }, { -46382, 10, -4 }, { -4645, 10, -3 }, { -82611, 10, -4 }, { -81794, 10, -4 }, { -24186, 10, -4 }, { -24272, 10, -4 }, { -85484, 10, -4 }, { -89505, 10, -4 }, { -99012, 10, -4 }, { -828, 10, -4 }, { -1123, 10, -4 }, { 57916, 10, -4 }, { 924, 10, -3 }, { 42178, 10, -4 }, { 29167, 10, -4 }, { 43521, 10, -4 }, { 57184, 10, -4 }, { -2288, 10, -4 }, { -2152, 10, -4 }, { -5905, 10, -4 }, { 45697, 10, -4 }, { 33272, 10, -4 }, { 50487, 10, -4 } }, y { { 34256, 10, -4 }, { 40876, 10, -4 }, { 7366, 10, -4 }, { -3335, 10, -4 }, { -34183, 10, -4 }, { -33578, 10, -4 }, { -5128, 10, -4 }, { 9755, 10, -4 }, { -5864, 10, -4 }, { 9249, 10, -4 }, { -69, 10, -2 }, { 8412, 10, -4 }, { -7586, 10, -4 }, { -1003, 10, -3 }, { -9386, 10, -4 }, { 642, 10, -3 }, { -16073, 10, -4 }, { -20465, 10, -4 }, { -12622, 10, -4 }, { -14274, 10, -4 }, { -1363, 10, -3 }, { -21973, 10, -4 }, { 1111, 10, -4 }, { 4288, 10, -4 }, { -18304, 10, -4 }, { 11167, 10, -4 }, { -47098, 10, -4 }, { 17769, 10, -4 }, { 24533, 10, -4 }, { 27829, 10, -4 }, { 3, 10, 0 }, { 47398, 10, -4 }, { 19655, 10, -4 }, { 2348, 10, -4 }, { -13788, 10, -4 }, { -7835, 10, -4 }, { 17673, 10, -4 }, { 10453, 10, -4 }, { -17202, 10, -4 }, { -224, 10, -4 }, { 1231, 10, -4 }, { 1845, 10, -3 }, { -8821, 10, -4 }, { -7438, 10, -4 }, { 12395, 10, -4 }, { -4072, 10, -4 }, { 9629, 10, -4 }, { -16159, 10, -4 }, { -14948, 10, -4 }, { -25351, 10, -4 }, { 821, 10, -3 }, { -48467, 10, -4 }, { -54941, 10, -4 }, { -47313, 10, -4 }, { 2061, 10, -3 }, { 24694, 10, -4 }, { 24204, 10, -4 }, { 39028, 10, -4 }, { 57724, 10, -4 }, { 47503, 10, -4 }, { 42448, 10, -4 } }, z { { 1551, 10, -4 }, { 1508, 10, -4 }, { -89, 10, -4 }, { 926, 10, -4 }, { -401, 10, -4 }, { -284, 10, -4 }, { 206, 10, -4 }, { 1162, 10, -3 }, { -5755, 10, -4 }, { 7818, 10, -4 }, { -10131, 10, -4 }, { 3554, 10, -4 }, { 719, 10, -4 }, { 12689, 10, -4 }, { -11463, 10, -4 }, { -8557, 10, -4 }, { 297, 10, -4 }, { 84, 10, -4 }, { 205, 10, -4 }, { 12478, 10, -4 }, { -11673, 10, -4 }, { -121, 10, -4 }, { 546, 10, -4 }, { 529, 10, -4 }, { -123, 10, -4 }, { 888, 10, -4 }, { -786, 10, -4 }, { 862, 10, -4 }, { 1214, 10, -4 }, { 1201, 10, -4 }, { 1539, 10, -4 }, { -11049, 10, -4 }, { 15844, 10, -4 }, { 19476, 10, -4 }, { 1514, 10, -4 }, { -14726, 10, -4 }, { 1236, 10, -4 }, { 16971, 10, -4 }, { -13434, 10, -4 }, { -18663, 10, -4 }, { 11383, 10, -4 }, { 7536, 10, -4 }, { 22278, 10, -4 }, { -20969, 10, -4 }, { -1711, 10, -3 }, { -11586, 10, -4 }, { -6122, 10, -4 }, { 21896, 10, -4 }, { -21249, 10, -4 }, { -369, 10, -4 }, { 887, 10, -4 }, { 8571, 10, -4 }, { -1885, 10, -4 }, { -9324, 10, -4 }, { 867, 10, -4 }, { -7693, 10, -4 }, { 1051, 10, -3 }, { 1829, 10, -4 }, { -9147, 10, -4 }, { -167, 10, -2 }, { -16867, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F878300000001" }, { 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 { 1169042, 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 { 55953, 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 { "10162869 55 18342162372557906911", "10411042 1 18050567336122527114", "10483366 6 18337968861306368836", "10595046 47 18343861130833856303", "10673678 19 18272373109124579527", "10675989 125 18339360872427648936", "10688039 33 18042126466263507524", "10937287 8 18122907800836986750", "11101153 10 18341050727874567689", "11135609 187 18267583700925325545", "11374522 174 18044105771898743316", "11456790 92 18114178575522353066", "1200032 147 18042687381062144528", "12107698 1 18340204073286040689", "12166972 35 18130224831260097971", "12236239 1 17775000159361383223", "12522641 24 17458893839435814691", "12741549 16 17677610866182606614", "12925494 130 18338515365059633435", "13140716 1 18263922319237142098", "13785724 45 17983866579350400270", "13878862 14 18263346067305424541", "13944108 23 18335707130784990292", "14114211 80 18048045348115360468", "14117953 113 18411704309819445556", "14294032 229 16342317748695217715", "14429380 56 18410001136253260197", "14681490 219 18410290273030094537", "14725015 67 18188198806896457816", "14790565 3 18049450532803352316", "14849402 71 18409171000241452094", "15081414 286 18339361847437426918", "15183329 4 17918279749202535409", "15419008 47 17749951060351991949", "15439362 3 18337672022261046480", "15840311 113 18409167702244756461", "16067689 302 18339929325003887259", "16087824 20 18409167723620034724", "16090146 7 16988857081001576079", "17899979 129 18337397140159465884", "18335252 114 18340196419918206501", "19053607 189 18122336045726953392", "19301679 30 17760357800402366578", "19427546 62 18409729603335373450", "20157964 124 18412263930703363163", "20511986 3 17632285830560949464", "21033648 144 18115576200988490559", "21033648 29 17313093151879854525", "21033650 10 15122694477962563331", "21133410 90 17058628682764283929", "21298829 104 18271804678761532648", "21344244 78 18123734388631529906", "22122407 14 18341625797850736665", "221357 26 18335701577206906311", "22311459 1 18410293589092896098", "23559900 14 18409730638396163891", "23845131 108 18261956361543527451", "24771293 8 18129643306453985410", "249057 25 17988648446293594401", "249057 3 18343299241447544855", "255183 451 17913777119974822902", "335352 9 18411986845547343038", "397830 11 18187376475879723643", "4073 2 18260552260031552747", "4144715 1 18335713685342401091", "44555599 121 18200601285716662465", "474 4 18340203093791209386", "513532 50 17989498411446747214", "58902169 19 18130779049893146831", "70251023 43 18051132484835603074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6219, 10, -1 }, { 1746, 10, -2 }, { 513, 10, -2 }, { 97, 10, -2 }, { 4209, 10, -2 }, { 207, 10, -2 }, { 1, 10, -2 }, { 58, 10, -1 }, { 162, 10, -2 }, { -1188, 10, -2 }, { 61, 10, -2 }, { 89, 10, -2 }, { 2, 10, -2 }, { -86, 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 { 1365655, 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 { 3402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 10, 26, 31, 34, 21, 39, 17, 19, 30, 11, 36, 20, 24, 25, 14, 35, 15, 9, 13, 6, 12, 32, 33, 37, 27, 7, 8, 23, 3, 18, 16, 29, 38, 2, 28, 5, 22, 4 } } } } }, 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 { "36", "1 -0.36", "10 0.37", "11 0.37", "12 0.27", "13 0.1", "14 -0.15", "15 -0.15", "17 0.05", "18 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.31", "25 0.16", "26 -0.15", "27 0.26", "28 -0.15", "29 0.08", "3 -0.81", "30 0.08", "31 0.28", "32 0.28", "4 -0.84", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "55 0.15", "6 -0.71", "7 -0.62", "8 0.27", "9 0.27" } }, { 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 { 62, 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 cation", "1 4 cation", "1 6 acceptor", "1 7 acceptor", "5 5 6 18 19 22 rings", "6 13 14 15 17 20 21 rings", "6 23 24 26 28 29 30 rings", "6 3 4 8 9 10 11 rings", "6 7 19 22 23 24 25 rings" } } }, count { heavy-atom 32, 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 } } }