PC-Compounds ::= { { id { id cid 53383341 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 10, 16, 27, 34, 7, 12, 16, 8, 10, 36, 19, 20, 9, 10, 35, 13, 14, 15, 11, 17, 18, 21, 19, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 20, 23, 46, 24, 25, 26, 27, 28, 47, 29, 48, 24, 49, 50, 30, 51, 31, 52, 32, 30, 53, 31, 54, 55, 56, 33, 57, 34, 58, 59 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, 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, 56, 57, 58, 59 }, conformers { { x { { -19291, 10, -4 }, { 101, 10, -2 }, { 33731, 10, -4 }, { -957, 10, -4 }, { -35816, 10, -4 }, { 21673, 10, -4 }, { -12675, 10, -4 }, { -47238, 10, -4 }, { -9046, 10, -4 }, { -22691, 10, -4 }, { 254, 10, -4 }, { -751, 10, -4 }, { -46791, 10, -4 }, { -46787, 10, -4 }, { -60107, 10, -4 }, { 9711, 10, -4 }, { -15318, 10, -4 }, { 3233, 10, -4 }, { 10545, 10, -4 }, { 21692, 10, -4 }, { 6663, 10, -4 }, { -11462, 10, -4 }, { -12389, 10, -4 }, { -3176, 10, -4 }, { 12533, 10, -4 }, { 10986, 10, -4 }, { 33851, 10, -4 }, { 15876, 10, -4 }, { -10913, 10, -4 }, { 18806, 10, -4 }, { 309, 10, -4 }, { 45907, 10, -4 }, { 53695, 10, -4 }, { 45843, 10, -4 }, { -1726, 10, -3 }, { -37547, 10, -4 }, { -38354, 10, -4 }, { -4607, 10, -3 }, { -55887, 10, -4 }, { -38212, 10, -4 }, { -46369, 10, -4 }, { -5577, 10, -3 }, { -60593, 10, -4 }, { -60641, 10, -4 }, { -69009, 10, -4 }, { -2248, 10, -3 }, { 4491, 10, -4 }, { -20592, 10, -4 }, { -17251, 10, -4 }, { -1035, 10, -4 }, { 14973, 10, -4 }, { 19742, 10, -4 }, { 20678, 10, -4 }, { -19286, 10, -4 }, { 25959, 10, -4 }, { 76, 10, -3 }, { 48791, 10, -4 }, { 6377, 10, -3 }, { 47328, 10, -4 } }, y { { -7118, 10, -4 }, { 6468, 10, -4 }, { 2935, 10, -4 }, { -7333, 10, -4 }, { -1496, 10, -4 }, { -24089, 10, -4 }, { 1298, 10, -4 }, { -449, 10, -3 }, { 15899, 10, -4 }, { -3072, 10, -4 }, { 22095, 10, -4 }, { -19723, 10, -4 }, { -19277, 10, -4 }, { 4287, 10, -4 }, { -1608, 10, -4 }, { -3503, 10, -4 }, { 23122, 10, -4 }, { 35811, 10, -4 }, { -27875, 10, -4 }, { -12766, 10, -4 }, { 1498, 10, -3 }, { -24086, 10, -4 }, { 36609, 10, -4 }, { 42925, 10, -4 }, { 42007, 10, -4 }, { -40234, 10, -4 }, { -8924, 10, -4 }, { 21297, 10, -4 }, { -36406, 10, -4 }, { 34784, 10, -4 }, { -44495, 10, -4 }, { -15314, 10, -4 }, { -6839, 10, -4 }, { 4128, 10, -4 }, { 518, 10, -4 }, { 2126, 10, -4 }, { -21719, 10, -4 }, { -25726, 10, -4 }, { -22111, 10, -4 }, { 2154, 10, -4 }, { 14922, 10, -4 }, { 277, 10, -3 }, { 8903, 10, -4 }, { -7688, 10, -4 }, { -3766, 10, -4 }, { 1895, 10, -3 }, { 4628, 10, -4 }, { -1838, 10, -3 }, { 42231, 10, -4 }, { 53474, 10, -4 }, { 5254, 10, -3 }, { -46618, 10, -4 }, { 15717, 10, -4 }, { -39693, 10, -4 }, { 39701, 10, -4 }, { -54086, 10, -4 }, { -24882, 10, -4 }, { -8512, 10, -4 }, { 13151, 10, -4 } }, z { { 18165, 10, -4 }, { 12596, 10, -4 }, { 1975, 10, -3 }, { -2604, 10, -4 }, { 284, 10, -3 }, { -699, 10, -4 }, { -356, 10, -3 }, { 11171, 10, -4 }, { -2183, 10, -4 }, { 7065, 10, -4 }, { -10689, 10, -4 }, { -9573, 10, -4 }, { 15158, 10, -4 }, { 23733, 10, -4 }, { 3354, 10, -4 }, { 5485, 10, -4 }, { 7972, 10, -4 }, { -8869, 10, -4 }, { -827, 10, -3 }, { 5576, 10, -4 }, { -20963, 10, -4 }, { -17539, 10, -4 }, { 9763, 10, -4 }, { 1404, 10, -4 }, { -17374, 10, -4 }, { -14881, 10, -4 }, { 13113, 10, -4 }, { -2932, 10, -3 }, { -2408, 10, -3 }, { -2753, 10, -3 }, { -22745, 10, -4 }, { 14852, 10, -4 }, { 23088, 10, -4 }, { 25793, 10, -4 }, { -13474, 10, -4 }, { -6494, 10, -4 }, { 21681, 10, -4 }, { 6319, 10, -4 }, { 20583, 10, -4 }, { 30181, 10, -4 }, { 21105, 10, -4 }, { 29835, 10, -4 }, { 274, 10, -4 }, { -5753, 10, -4 }, { 9364, 10, -4 }, { 14932, 10, -4 }, { -23298, 10, -4 }, { -18823, 10, -4 }, { 17684, 10, -4 }, { 2992, 10, -4 }, { -16162, 10, -4 }, { -13937, 10, -4 }, { -37307, 10, -4 }, { -30168, 10, -4 }, { -34058, 10, -4 }, { -27813, 10, -4 }, { 10735, 10, -4 }, { 26612, 10, -4 }, { 31541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90AD00000001" }, { 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 { 1133413, 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 { 55899, 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 { "10165383 225 17988925557393959410", "10305334 12 17553193712001733544", "11115154 58 16122134209909067975", "11297750 10 17620484502009737335", "11578080 2 17554347825131212760", "12058002 1 18122659134720163291", "12160290 23 17540766735030801248", "12293681 160 15961169215893958983", "12422481 6 18338230462292780203", "133893 2 17102247687658647080", "14028597 1 17042321112652649138", "140371 6 18337966575898242873", "14400156 260 17337600394402223199", "14400156 266 18055623169163057318", "14840074 17 18411694409259964602", "14856354 85 17531814520622805754", "14955137 171 18337117872700577570", "15219462 58 17342101394777171016", "15324884 4 18122910828636398407", "15420108 30 18125723632393020321", "15463212 79 17253161233729234037", "15775530 1 17692814783257303727", "17980427 23 18334858282043479953", "18365409 1 17630590418782351783", "19319366 153 17466243228200463669", "1979834 28 18272384040085458131", "20600515 1 17605272870239599461", "20642791 13 18194116318564215033", "20739085 24 18341897368232396943", "23419403 2 16299489751373040486", "238 59 16464687723220094356", "25019877 29 17632285805049856206", "255183 313 18058991965575083898", "3187 122 18116144481112591232", "3380486 145 17902473242755716028", "394222 165 17973469842136965153", "469060 322 18045466890327097434", "474144 1 18191877931590185249", "5171179 24 17553767261796913871", "7399639 24 18127402363315622714", "81228 2 17829061913696229153", "9925002 15 18125707139945021766", "9981440 41 17335573620217967378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66715, 10, -2 }, { 799, 10, -2 }, { 603, 10, -2 }, { 3, 10, 0 }, { 434, 10, -2 }, { 153, 10, -2 }, { 67, 10, -2 }, { -309, 10, -2 }, { -932, 10, -2 }, { -136, 10, -2 }, { 55, 10, -1 }, { -208, 10, -2 }, { -5, 10, -2 }, { -181, 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 { 1488865, 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 { 3526, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 37, 27, 30, 42, 8, 40, 9, 31, 23, 34, 19, 29, 39, 32, 26, 38, 17, 41, 24, 14, 35, 12, 36, 6, 22, 4, 16, 21, 28, 20, 11, 15, 5, 3, 13, 2, 10, 25, 7, 18 } } } } }, 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 { "44", "1 -0.57", "10 0.57", "12 0.12", "16 0.63", "17 -0.15", "19 0.18", "2 -0.57", "20 0.53", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.01", "36 0.37", "4 -0.48", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "7 0.5", "8 0.3", "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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "4 8 13 14 15 hydrophobe", "5 3 27 32 33 34 rings", "6 11 18 21 25 28 30 rings", "6 12 19 22 26 29 31 rings", "6 4 6 12 16 19 20 rings", "6 9 11 17 18 23 24 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 } } }