PC-Compounds ::= { { id { id cid 65326137 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 7, 11, 8, 20, 17, 21, 6, 9, 10, 8, 22, 23, 13, 14, 24, 25, 13, 26, 14, 27, 12, 28, 29, 15, 16, 30, 31, 17, 32, 18, 19, 19, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -23888, 10, -4 }, { -2629, 10, -4 }, { 55824, 10, -4 }, { -50517, 10, -4 }, { 38745, 10, -4 }, { 53608, 10, -4 }, { 10937, 10, -4 }, { 60255, 10, -4 }, { 31029, 10, -4 }, { 32556, 10, -4 }, { -9903, 10, -4 }, { -24563, 10, -4 }, { 17126, 10, -4 }, { 18652, 10, -4 }, { -30807, 10, -4 }, { -31935, 10, -4 }, { -44422, 10, -4 }, { -45551, 10, -4 }, { -51793, 10, -4 }, { 61737, 10, -4 }, { -64462, 10, -4 }, { 56348, 10, -4 }, { 57619, 10, -4 }, { 71137, 10, -4 }, { 5773, 10, -3 }, { 35728, 10, -4 }, { 38457, 10, -4 }, { -8088, 10, -4 }, { -6906, 10, -4 }, { 11794, 10, -4 }, { 13885, 10, -4 }, { -25174, 10, -4 }, { -51449, 10, -4 }, { -6239, 10, -3 }, { 58009, 10, -4 }, { 72627, 10, -4 }, { 58959, 10, -4 }, { -70308, 10, -4 }, { -66445, 10, -4 }, { -67658, 10, -4 } }, y { { -3074, 10, -3 }, { -6045, 10, -4 }, { 15881, 10, -4 }, { 22968, 10, -4 }, { -7198, 10, -4 }, { -7605, 10, -4 }, { -6428, 10, -4 }, { 5678, 10, -4 }, { -3378, 10, -4 }, { -10631, 10, -4 }, { -2054, 10, -4 }, { -1951, 10, -4 }, { -2994, 10, -4 }, { -10247, 10, -4 }, { 10384, 10, -4 }, { -13738, 10, -4 }, { 10934, 10, -4 }, { -1319, 10, -3 }, { -855, 10, -4 }, { 28419, 10, -4 }, { 22794, 10, -4 }, { -10249, 10, -4 }, { -15606, 10, -4 }, { 462, 10, -3 }, { 8413, 10, -4 }, { -688, 10, -4 }, { -13605, 10, -4 }, { -8791, 10, -4 }, { 8083, 10, -4 }, { 47, 10, -4 }, { -12928, 10, -4 }, { 19648, 10, -4 }, { -22276, 10, -4 }, { -1154, 10, -4 }, { 35844, 10, -4 }, { 27863, 10, -4 }, { 31561, 10, -4 }, { 18512, 10, -4 }, { 17811, 10, -4 }, { 33208, 10, -4 } }, z { { -5544, 10, -4 }, { 4146, 10, -4 }, { -5194, 10, -4 }, { 2366, 10, -4 }, { 1035, 10, -4 }, { -86, 10, -4 }, { 3124, 10, -4 }, { 3663, 10, -4 }, { -994, 10, -3 }, { 13055, 10, -4 }, { -7463, 10, -4 }, { -4263, 10, -4 }, { -8897, 10, -4 }, { 141, 10, -2 }, { -242, 10, -3 }, { -3124, 10, -4 }, { 565, 10, -4 }, { -141, 10, -4 }, { 1703, 10, -4 }, { -2075, 10, -4 }, { 5392, 10, -4 }, { -10383, 10, -4 }, { 626, 10, -3 }, { 2867, 10, -4 }, { 1398, 10, -3 }, { -19365, 10, -4 }, { 21683, 10, -4 }, { -15932, 10, -4 }, { -1045, 10, -3 }, { -17835, 10, -4 }, { 23488, 10, -4 }, { -3252, 10, -4 }, { 784, 10, -4 }, { 3996, 10, -4 }, { -9182, 10, -4 }, { -2997, 10, -4 }, { 8032, 10, -4 }, { -282, 10, -3 }, { 14942, 10, -4 }, { 6498, 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 "03E4CC3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71781, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "10366900 7 16415479337420995851", "10411042 1 17908702079855713623", "10595046 47 18337668728168875526", "10912923 1 18260256452068136010", "11315181 36 18259984898887677167", "11796584 16 18131069299646993446", "12107183 9 17613426745101697498", "12236239 1 18260547805411494450", "12596602 18 18335422361177226409", "12616971 3 16225771834558035934", "12788726 201 17489025933640053507", "13073987 5 18261112997359112435", "13167372 99 18410292498023419008", "13533116 47 17313376783083291234", "13668630 136 11891327622320586464", "13955234 65 17677604277486516466", "14251732 16 18262519311490965538", "14251764 18 18411420614265170653", "14849402 71 17895483656276298852", "14933364 13 18412267246539279092", "15183329 4 12031791361955082812", "15188451 53 8574427603993307721", "17844677 252 18411987940515719702", "17980427 23 18408887347795633005", "19377110 9 17822281414197205730", "20281389 69 18260830341656668357", "20511986 3 17968084322630727317", "20621476 66 18342741788967177641", "20645477 56 18343580716523825855", "20645477 70 16128381424186803462", "20681677 155 18410011031077629763", "21033648 29 17489288794255032595", "21065198 48 18334006177595674443", "21641784 216 16701756998708341368", "23402539 116 18342170059705152959", "23536379 177 18412544293426105386", "23559900 14 17987520320882087910", "23569914 2 17692477439621300896", "2916195 48 18334574672441324616", "300161 21 18040428867844771239", "3472631 163 18411982446693580580", "34797466 226 17917160506378847004", "4073 2 18187087303963097578", "465052 167 12251900391844176360", "5104073 3 17894909642048617058", "531348 171 10735618872410644499", "542803 24 18411417306496748518", "543368 44 18335980968976856893", "5718773 13 10737581539606403905", "5758199 1 17821731650399823258", "6327066 14 18265890260420073573", "6328613 192 18413389838831291161", "7808743 9 18412541020233530531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4205, 10, -1 }, { 1674, 10, -2 }, { 263, 10, -2 }, { 99, 10, -2 }, { 66, 10, -1 }, { 62, 10, -2 }, { 14, 10, -2 }, { 1171, 10, -2 }, { 93, 10, -2 }, { -17, 10, -1 }, { -13, 10, -2 }, { 59, 10, -2 }, { -22, 10, -2 }, { -14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 866038, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 248, 10, 0 } } } } }, 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, 136, 171, 132, 180, 85, 170, 25, 140, 138, 118, 66, 152, 54, 82, 126, 172, 10, 91, 17, 60, 192, 57, 147, 63, 145, 195, 166, 38, 108, 19, 12, 117, 111, 11, 35, 173, 174, 86, 168, 158, 50, 40, 67, 143, 65, 137, 21, 107, 61, 181, 2, 53, 123, 16, 179, 27, 52, 119, 165, 64, 106, 184, 156, 92, 62, 116, 157, 32, 43, 80, 124, 162, 188, 101, 109, 51, 89, 13, 71, 6, 88, 194, 164, 114, 28, 183, 26, 41, 186, 113, 37, 198, 48, 133, 75, 95, 70, 110, 72, 112, 39, 160, 161, 31, 155, 3, 22, 163, 151, 167, 79, 81, 9, 128, 97, 33, 121, 149, 141, 77, 122, 200, 42, 4, 20, 176, 103, 34, 159, 84, 36, 125, 56, 187, 59, 196, 8, 15, 150, 148, 7, 69, 76, 175, 135, 185, 30, 94, 131, 146, 153, 127, 18, 115, 102, 191, 142, 99, 29, 46, 55, 154, 93, 129, 49, 83, 178, 44, 134, 14, 87, 78, 139, 189, 199, 90, 144, 58, 45, 74, 130, 100, 105, 193, 23, 98, 96, 190, 73, 104, 24, 47, 120, 169, 197, 68, 5, 177, 182 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 0.42", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.11", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "26 0.15", "27 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.14", "6 0.14", "7 0.08", "8 0.28", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 7 9 10 13 14 rings" } } }, count { heavy-atom 21, 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 } } }