PC-Compounds ::= { { id { id cid 40990882 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 13, 22, 16, 20, 22, 34, 34, 10, 15, 21, 11, 16, 22, 12, 20, 40, 14, 19, 20, 35, 36, 17, 18, 14, 16, 37, 26, 27, 24, 28, 25, 29, 23, 38, 23, 39, 41, 30, 42, 30, 43, 31, 44, 32, 45, 46, 47, 48, 49, 50, 51, 52, 33, 53, 33, 54, 34 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 16, right 14, rtop 10, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { 9099, 10, -4 }, { -985, 10, -4 }, { -24228, 10, -4 }, { -16134, 10, -4 }, { 25419, 10, -4 }, { 44067, 10, -4 }, { 45337, 10, -4 }, { -11165, 10, -4 }, { -43749, 10, -4 }, { 37096, 10, -4 }, { -24878, 10, -4 }, { -52514, 10, -4 }, { 12149, 10, -4 }, { 2419, 10, -3 }, { 42966, 10, -4 }, { -494, 10, -4 }, { -64635, 10, -4 }, { -49034, 10, -4 }, { 43239, 10, -4 }, { -3066, 10, -3 }, { 56645, 10, -4 }, { -833, 10, -3 }, { 55608, 10, -4 }, { -73276, 10, -4 }, { -57672, 10, -4 }, { 51765, 10, -4 }, { 31816, 10, -4 }, { -68648, 10, -4 }, { -36122, 10, -4 }, { -69795, 10, -4 }, { 49412, 10, -4 }, { 29464, 10, -4 }, { 3826, 10, -3 }, { 35786, 10, -4 }, { -25158, 10, -4 }, { -30942, 10, -4 }, { 24913, 10, -4 }, { 39313, 10, -4 }, { 64498, 10, -4 }, { -4844, 10, -3 }, { 62959, 10, -4 }, { -82762, 10, -4 }, { -5509, 10, -3 }, { 60482, 10, -4 }, { 24936, 10, -4 }, { -77825, 10, -4 }, { -60858, 10, -4 }, { -70503, 10, -4 }, { -2805, 10, -3 }, { -36869, 10, -4 }, { -33421, 10, -4 }, { -7652, 10, -3 }, { 56435, 10, -4 }, { 20721, 10, -4 } }, y { { -31181, 10, -4 }, { -10111, 10, -4 }, { -1943, 10, -4 }, { -36381, 10, -4 }, { 49221, 10, -4 }, { 52355, 10, -4 }, { -11117, 10, -4 }, { -22992, 10, -4 }, { -6384, 10, -4 }, { -20903, 10, -4 }, { -20796, 10, -4 }, { 3954, 10, -4 }, { -21204, 10, -4 }, { -17351, 10, -4 }, { 2673, 10, -4 }, { -17284, 10, -4 }, { 805, 10, -4 }, { 17291, 10, -4 }, { -33048, 10, -4 }, { -8567, 10, -4 }, { -16832, 10, -4 }, { -30675, 10, -4 }, { -30472, 10, -4 }, { 10995, 10, -4 }, { 27481, 10, -4 }, { 11226, 10, -4 }, { 7869, 10, -4 }, { -13386, 10, -4 }, { 20984, 10, -4 }, { 24332, 10, -4 }, { 24974, 10, -4 }, { 21617, 10, -4 }, { 3017, 10, -3 }, { 44677, 10, -4 }, { -19235, 10, -4 }, { -29541, 10, -4 }, { -10751, 10, -4 }, { -42736, 10, -4 }, { -10866, 10, -4 }, { -14632, 10, -4 }, { -37757, 10, -4 }, { 8723, 10, -4 }, { 37921, 10, -4 }, { 7352, 10, -4 }, { 1421, 10, -4 }, { -14059, 10, -4 }, { -18727, 10, -4 }, { -18498, 10, -4 }, { 2148, 10, -3 }, { 3085, 10, -3 }, { 14048, 10, -4 }, { 32267, 10, -4 }, { 31384, 10, -4 }, { 25373, 10, -4 } }, z { { 88, 10, -2 }, { -21436, 10, -4 }, { 6017, 10, -4 }, { 1395, 10, -3 }, { 7873, 10, -4 }, { -4464, 10, -4 }, { 2001, 10, -4 }, { -4685, 10, -4 }, { -6276, 10, -4 }, { -2909, 10, -4 }, { -8945, 10, -4 }, { -2206, 10, -4 }, { -4852, 10, -4 }, { -9102, 10, -4 }, { 1904, 10, -4 }, { -11537, 10, -4 }, { 3937, 10, -4 }, { -4338, 10, -4 }, { -791, 10, -4 }, { -2059, 10, -4 }, { 7228, 10, -4 }, { 6471, 10, -4 }, { 5621, 10, -4 }, { 7948, 10, -4 }, { -324, 10, -4 }, { -473, 10, -3 }, { 848, 10, -3 }, { 6353, 10, -4 }, { -10895, 10, -4 }, { 5816, 10, -4 }, { -4788, 10, -4 }, { 8422, 10, -4 }, { 1787, 10, -4 }, { 1729, 10, -4 }, { -19783, 10, -4 }, { -6347, 10, -4 }, { -17727, 10, -4 }, { -3566, 10, -4 }, { 11695, 10, -4 }, { -9966, 10, -4 }, { 8736, 10, -4 }, { 12739, 10, -4 }, { -1893, 10, -4 }, { -9949, 10, -4 }, { 13889, 10, -4 }, { 12299, 10, -4 }, { 11896, 10, -4 }, { -315, 10, -3 }, { -3534, 10, -4 }, { -15621, 10, -4 }, { -1892, 10, -3 }, { 8943, 10, -4 }, { -10048, 10, -4 }, { 13668, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "027178A200000001" }, { 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 { 1136448, 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 { 55884, 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 { "10050765 1 18339361984386477951", "11070050 100 17167859729628348403", "11101153 10 18341323479719368271", "11399510 152 17969795261313227498", "11456790 92 18187923920500267466", "11479125 193 18267307723337663529", "1200032 147 17023767713881866046", "12925494 130 18265894842273971608", "13944108 23 18411426111781579620", "14849402 71 18409449163550587630", "15264996 151 18046627798163846640", "15320295 198 18190459364286298477", "15320467 1 17546727049815239357", "15348495 7 18333736810274351971", "16087824 20 18267866082582714264", "16112460 7 18341056220167055192", "16990350 14 18122619720428402824", "19053607 189 18196923586261324768", "19302320 297 18269561546397215217", "21133410 127 17969495086429322348", "21315764 268 18335698325958803103", "21475661 188 18411416215601624022", "22122407 14 18339652161256295147", "2838139 119 18272923913016087015", "3103668 31 17761779464751473766", "392239 28 18339648820082818793", "397830 11 18262247711361928875", "4066623 53 17913791427037588462", "4760202 170 18121484766735249245", "5047190 92 18192995044020651793", "5109719 28 18339936956443451811", "5364581 5 18410018767231088593", "53794403 172 18410013260218325828", "550186 72 17330272187276664238", "57724786 102 18410568513590015102", "5776283 40 18262812864717709028", "5951187 136 18271536355333034646", "6176135 31 18337664347213063216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65926, 10, -2 }, { 1874, 10, -2 }, { 627, 10, -2 }, { 111, 10, -2 }, { 2538, 10, -2 }, { 643, 10, -2 }, { 19, 10, -2 }, { 845, 10, -2 }, { -312, 10, -2 }, { -882, 10, -2 }, { -85, 10, -2 }, { 19, 10, -2 }, { -35, 10, -2 }, { -9, 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 { 1431748, 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 { 3618, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 35, 83, 79, 49, 61, 82, 55, 77, 15, 11, 31, 9, 68, 48, 76, 6, 18, 73, 16, 70, 7, 43, 56, 66, 80, 21, 5, 74, 33, 23, 29, 46, 58, 34, 37, 78, 42, 2, 69, 47, 38, 51, 41, 3, 24, 59, 32, 19, 67, 14, 81, 4, 27, 30, 52, 75, 65, 28, 62, 60, 54, 50, 22, 63, 71, 17, 53, 39, 44, 57, 25, 40, 10, 26, 72, 36, 12, 13, 20, 64, 45 } } } } }, 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 { "46", "1 -0.24", "10 -0.2", "11 0.36", "12 0.12", "13 0.12", "14 -0.11", "15 -0.02", "16 0.62", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.57", "21 -0.3", "22 0.77", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.18", "34 0.98", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.9", "52 0.15", "53 0.15", "54 0.15", "6 -0.9", "7 0.33", "8 -0.42", "9 -0.55" } }, { 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 { 74, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 5 6 34 anion", "5 1 8 13 16 22 rings", "5 7 10 19 21 23 rings", "6 12 17 18 24 25 30 rings", "6 15 26 27 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }