PC-Compounds ::= { { id { id cid 69345594 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 10, 14, 10, 13, 29, 19, 20, 14, 38, 39, 8, 9, 10, 26, 14, 27, 28, 11, 12, 17, 30, 18, 31, 16, 20, 16, 19, 22, 32, 21, 33, 21, 34, 23, 35, 24, 36, 25, 37, 25, 40, 41 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 26, 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 }, conformers { { x { { -48581, 10, -4 }, { -7402, 10, -4 }, { -16396, 10, -4 }, { 229, 10, -3 }, { 33102, 10, -4 }, { -34553, 10, -4 }, { -21599, 10, -4 }, { -30164, 10, -4 }, { -28863, 10, -4 }, { -825, 10, -3 }, { -26658, 10, -4 }, { -37729, 10, -4 }, { 15682, 10, -4 }, { -26052, 10, -4 }, { 38349, 10, -4 }, { 24926, 10, -4 }, { -33319, 10, -4 }, { -44392, 10, -4 }, { 42052, 10, -4 }, { 20245, 10, -4 }, { -42187, 10, -4 }, { 47953, 10, -4 }, { 55387, 10, -4 }, { 6122, 10, -3 }, { 64938, 10, -4 }, { -1951, 10, -3 }, { -2999, 10, -3 }, { -40634, 10, -4 }, { -31, 10, -4 }, { -19784, 10, -4 }, { -39531, 10, -4 }, { 21727, 10, -4 }, { -31605, 10, -4 }, { -51263, 10, -4 }, { 14019, 10, -4 }, { 4515, 10, -3 }, { 58556, 10, -4 }, { -42515, 10, -4 }, { -33062, 10, -4 }, { 68613, 10, -4 }, { 75269, 10, -4 } }, y { { 40559, 10, -4 }, { -12183, 10, -4 }, { -35372, 10, -4 }, { -3719, 10, -4 }, { -3683, 10, -4 }, { -44235, 10, -4 }, { -8776, 10, -4 }, { -20713, 10, -4 }, { 4503, 10, -4 }, { -8452, 10, -4 }, { 1472, 10, -3 }, { 6466, 10, -4 }, { -2059, 10, -4 }, { -33958, 10, -4 }, { 4316, 10, -4 }, { 2713, 10, -4 }, { 269, 10, -2 }, { 18645, 10, -4 }, { 949, 10, -4 }, { -5082, 10, -4 }, { 28862, 10, -4 }, { 9123, 10, -4 }, { 254, 10, -3 }, { 10618, 10, -4 }, { 7319, 10, -4 }, { -102, 10, -2 }, { -21955, 10, -4 }, { -19156, 10, -4 }, { -1115, 10, -4 }, { 13333, 10, -4 }, { -1203, 10, -4 }, { 5219, 10, -4 }, { 34857, 10, -4 }, { 20196, 10, -4 }, { -8835, 10, -4 }, { 11733, 10, -4 }, { 27, 10, -4 }, { -42847, 10, -4 }, { -53649, 10, -4 }, { 14336, 10, -4 }, { 8453, 10, -4 } }, z { { -2055, 10, -4 }, { -15826, 10, -4 }, { 12449, 10, -4 }, { 3864, 10, -4 }, { -16203, 10, -4 }, { 1512, 10, -4 }, { 3429, 10, -4 }, { -1212, 10, -4 }, { 1952, 10, -4 }, { -4158, 10, -4 }, { 11188, 10, -4 }, { -8636, 10, -4 }, { 43, 10, -3 }, { 5008, 10, -4 }, { 5914, 10, -4 }, { 9611, 10, -4 }, { 9838, 10, -4 }, { -9988, 10, -4 }, { -7273, 10, -4 }, { -12238, 10, -4 }, { -75, 10, -3 }, { 14975, 10, -4 }, { -10939, 10, -4 }, { 1104, 10, -3 }, { -1933, 10, -4 }, { 14123, 10, -4 }, { -12109, 10, -4 }, { 1744, 10, -4 }, { 13423, 10, -4 }, { 19488, 10, -4 }, { -16106, 10, -4 }, { 1971, 10, -3 }, { 17026, 10, -4 }, { -18253, 10, -4 }, { -20233, 10, -4 }, { 25156, 10, -4 }, { -21045, 10, -4 }, { -4629, 10, -4 }, { 499, 10, -3 }, { 18068, 10, -4 }, { -5088, 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 "0422213A00000001" }, { 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 { 733226, 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 { 40628, 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 { "10291535 26 18272087206010187257", "10319688 45 17981042238794928838", "10411042 1 17977665643561360859", "10498660 4 18129659686520749001", "105312 117 18410855421726859021", "10912923 1 17676765483326528118", "11056379 131 18337676437271402234", "11545043 162 18271812362937715578", "11796584 16 18411423870061845430", "12107183 9 18117546328774233338", "12293681 160 17844803690496538393", "12616971 3 16660362589388022300", "12788726 201 18261946466439972643", "13583140 156 18131351942595773798", "14068700 675 17972032806515500367", "14178342 30 18334298694780491078", "15463212 79 18260544490107991067", "16120349 189 18115864093063826693", "17844677 252 18266180707303429272", "17980427 26 17979060592966870903", "20645477 70 16630535003526621486", "21033648 29 18265063448523068109", "21065201 7 18413111684386273234", "21304303 282 18336531752068891335", "2132832 1 17971192770782819807", "21401589 2 18270689671223737489", "21426921 1 18337111271452180515", "22182313 1 17703244987139998902", "22956985 138 16752400817373522363", "23557571 272 18342745147309778332", "283562 15 18262233443190732891", "3418910 222 17901111029696380308", "341906 21 18411695487470998096", "376196 1 17985548845262338255", "4073 2 18411702097874020442", "4144715 1 18336835298903179864", "4409770 3 18336260241521938127", "497634 4 17896032312103298494", "508706 21 18343013402325073432", "531348 171 17917425406702515094", "57634706 229 18128275423061931377", "59755656 520 18335416829612887311", "6677587 24 15945352218081798991", "77188 2 17688875654666480547", "9849439 229 18194117405069972137", "9981440 41 18343299241304983331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48053, 10, -2 }, { 1399, 10, -2 }, { 393, 10, -2 }, { 135, 10, -2 }, { 1795, 10, -2 }, { 229, 10, -2 }, { 1, 10, -1 }, { -821, 10, -2 }, { 9, 10, -2 }, { -1023, 10, -2 }, { -95, 10, -2 }, { 87, 10, -2 }, { -3, 10, -2 }, { 125, 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 { 1047869, 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 { 2609, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 103, 63, 25, 29, 113, 91, 31, 23, 128, 114, 84, 94, 62, 57, 77, 132, 111, 9, 95, 34, 121, 125, 76, 65, 67, 145, 99, 7, 139, 97, 51, 93, 75, 136, 140, 104, 127, 108, 60, 143, 146, 134, 37, 20, 45, 61, 148, 46, 88, 55, 83, 130, 86, 79, 71, 54, 101, 69, 40, 112, 135, 52, 42, 141, 80, 8, 68, 147, 56, 137, 78, 21, 89, 38, 123, 32, 64, 4, 5, 53, 44, 126, 131, 59, 10, 98, 73, 133, 122, 19, 115, 129, 82, 36, 27, 105, 43, 12, 138, 119, 22, 96, 144, 26, 92, 11, 85, 15, 17, 3, 50, 66, 110, 49, 72, 41, 30, 116, 90, 106, 124, 58, 24, 102, 118, 14, 28, 16, 117, 81, 6, 35, 47, 18, 39, 120, 142, 107, 87, 109, 2, 48, 100, 33, 74, 13 } } } } }, 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 { "37", "1 -0.19", "10 0.57", "11 -0.15", "12 -0.15", "13 0.12", "14 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.57", "20 0.16", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.55", "40 0.15", "41 0.15", "5 -0.62", "6 -0.8", "7 0.2", "8 0.06", "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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 15 19 22 23 24 25 rings", "6 5 13 15 16 19 20 rings", "6 9 11 12 17 18 21 rings" } } }, count { heavy-atom 25, 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 9 } } }