PC-Compounds ::= { { id { id cid 61042913 }, 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 { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 15, 10, 5, 8, 24, 10, 12, 33, 6, 7, 21, 9, 22, 23, 25, 26, 27, 10, 28, 29, 11, 14, 30, 13, 31, 32, 16, 17, 15, 34, 35, 18, 36, 19, 37, 20, 38, 20, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 21, 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 }, conformers { { x { { 48088, 10, -4 }, { -12602, 10, -4 }, { 9791, 10, -4 }, { -19167, 10, -4 }, { 22993, 10, -4 }, { 32975, 10, -4 }, { 2701, 10, -3 }, { 3452, 10, -4 }, { 46929, 10, -4 }, { -1015, 10, -3 }, { 5925, 10, -3 }, { -32779, 10, -4 }, { -42195, 10, -4 }, { 68579, 10, -4 }, { 61293, 10, -4 }, { -48498, 10, -4 }, { -4464, 10, -3 }, { -57248, 10, -4 }, { -53388, 10, -4 }, { -59692, 10, -4 }, { 2261, 10, -3 }, { 33477, 10, -4 }, { 29829, 10, -4 }, { 3868, 10, -4 }, { 19641, 10, -4 }, { 3663, 10, -3 }, { 2788, 10, -3 }, { 9018, 10, -4 }, { 2313, 10, -4 }, { 61276, 10, -4 }, { -35679, 10, -4 }, { -33165, 10, -4 }, { -16222, 10, -4 }, { 79273, 10, -4 }, { 63876, 10, -4 }, { -46662, 10, -4 }, { -39825, 10, -4 }, { -62153, 10, -4 }, { -55296, 10, -4 }, { -66504, 10, -4 } }, y { { -2123, 10, -4 }, { -6024, 10, -4 }, { 4849, 10, -4 }, { -14394, 10, -4 }, { 7293, 10, -4 }, { -3003, 10, -4 }, { 2169, 10, -3 }, { -6628, 10, -4 }, { -1556, 10, -4 }, { -8775, 10, -4 }, { 285, 10, -4 }, { -17737, 10, -4 }, { -6308, 10, -4 }, { 885, 10, -4 }, { -629, 10, -4 }, { -5016, 10, -4 }, { 3019, 10, -4 }, { 5603, 10, -4 }, { 13637, 10, -4 }, { 14929, 10, -4 }, { 6522, 10, -4 }, { -2169, 10, -4 }, { -13259, 10, -4 }, { 1303, 10, -3 }, { 28813, 10, -4 }, { 24246, 10, -4 }, { 233, 10, -2 }, { -15923, 10, -4 }, { -4927, 10, -4 }, { 1098, 10, -4 }, { -26471, 10, -4 }, { -20786, 10, -4 }, { -16284, 10, -4 }, { 2253, 10, -4 }, { -858, 10, -4 }, { -12207, 10, -4 }, { 2124, 10, -4 }, { 6612, 10, -4 }, { 20896, 10, -4 }, { 23198, 10, -4 } }, z { { 12404, 10, -4 }, { -1847, 10, -3 }, { -6758, 10, -4 }, { 2175, 10, -4 }, { -1105, 10, -4 }, { -6708, 10, -4 }, { -4313, 10, -4 }, { -43, 10, -3 }, { -1124, 10, -4 }, { -6746, 10, -4 }, { -6957, 10, -4 }, { -1358, 10, -4 }, { 1117, 10, -4 }, { 3669, 10, -4 }, { 15238, 10, -4 }, { 13493, 10, -4 }, { -8962, 10, -4 }, { 1579, 10, -3 }, { -6666, 10, -4 }, { 571, 10, -3 }, { 9846, 10, -4 }, { -17646, 10, -4 }, { -4486, 10, -4 }, { -5301, 10, -4 }, { -423, 10, -4 }, { 25, 10, -3 }, { -15119, 10, -4 }, { -195, 10, -3 }, { 10339, 10, -4 }, { -1754, 10, -3 }, { 4592, 10, -4 }, { -11883, 10, -4 }, { 11711, 10, -4 }, { 2983, 10, -4 }, { 25724, 10, -4 }, { 21432, 10, -4 }, { -18661, 10, -4 }, { 25427, 10, -4 }, { -14515, 10, -4 }, { 7497, 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 "03A370E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 243866, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 { "10066227 112 18343020029981727000", "10087517 78 16486980557432586897", "10299344 5 16660366978533485778", "11089746 13 16272206397106290538", "11315181 36 16805606988864397959", "11405975 8 18261956370106256458", "117890 112 16845573123699662882", "12616971 3 18187650244729965605", "13288520 33 11314311655289226879", "13533116 47 16916793921007409446", "13668630 136 12468363457527726577", "14123256 10 10015863176147882073", "1420 363 11458425730208754974", "14251718 22 10953455228544333794", "14251758 9 18413668023947078640", "14251764 18 18260551155754854863", "14251764 30 15285359530704654461", "14350574 20 13334736838651987638", "14528608 73 10663820789076742010", "15142383 8 17967808323885233172", "15183329 4 18333166172049291724", "15348495 7 18114466772212695256", "15352257 5 14706926228971787984", "15461852 350 16773793744452501725", "15716309 27 14634873045917772819", "16079462 125 17489863834841825298", "17093844 174 18409724088675739787", "17780758 139 16370729227862172025", "19489759 90 17346599685961730203", "20281389 69 18335985350001942645", "21054139 6 9655574106520837936", "21150785 3 15554439704640979263", "21315763 191 16370448860158965602", "21521721 280 16588311622674769752", "21623969 137 16153708700370791202", "220451 1 17531247279590554610", "22950370 63 15864073182291167270", "2303208 19 13767921317308650074", "23035841 295 13406794423788699001", "23081809 10 18113617936688896774", "23198884 109 16200149872815906269", "23402539 116 15626224610967861673", "23522609 53 17387155167999389300", "2767999 5 17275105024444023505", "2838139 119 17632857521273991457", "3009799 131 16773796982926187177", "328310 630 15339124584261912059", "33382 64 16009021762280403008", "351380 3 13045945724439018809", "4325135 7 10879993562131002033", "445580 167 7997675516238863130", "5104073 3 18263083386641318944", "5207 217 10592040263199555548", "5283173 99 14620798180301326035", "5385378 56 18270409269825677347", "7062679 117 9799692606169018165", "7226269 152 18343585131407523113" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1941, 10, -2 }, { 149, 10, -2 }, { 133, 10, -2 }, { 947, 10, -2 }, { 35, 10, -2 }, { 22, 10, -2 }, { 366, 10, -2 }, { 634, 10, -2 }, { -141, 10, -2 }, { -14, 10, -2 }, { -4, 10, -1 }, { -3, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 806921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 168, 231, 118, 134, 65, 66, 159, 93, 99, 128, 5, 218, 189, 12, 104, 160, 81, 208, 2, 194, 95, 154, 57, 45, 172, 144, 130, 234, 24, 87, 163, 61, 138, 161, 85, 59, 165, 182, 88, 62, 36, 173, 26, 9, 110, 213, 7, 111, 206, 181, 236, 121, 11, 63, 227, 4, 216, 64, 114, 107, 217, 112, 101, 8, 211, 25, 146, 188, 220, 230, 54, 29, 204, 235, 42, 72, 152, 203, 124, 14, 150, 223, 147, 79, 169, 77, 184, 113, 115, 18, 39, 166, 47, 76, 229, 155, 106, 148, 157, 92, 32, 149, 145, 180, 48, 178, 214, 19, 98, 51, 140, 84, 212, 141, 68, 78, 71, 151, 139, 55, 70, 105, 27, 207, 33, 193, 60, 35, 137, 41, 174, 226, 199, 67, 44, 191, 233, 200, 40, 186, 23, 221, 126, 185, 175, 143, 89, 86, 135, 225, 73, 6, 195, 209, 75, 219, 102, 201, 20, 34, 215, 192, 74, 46, 190, 108, 131, 43, 183, 3, 30, 31, 22, 50, 10, 156, 91, 132, 136, 94, 142, 38, 56, 228, 83, 158, 164, 232, 116, 167, 198, 21, 162, 80, 37, 170, 58, 13, 117, 133, 202, 224, 125, 52, 109, 119, 127, 97, 49, 82, 15, 153, 179, 53, 120, 187, 103, 69, 210, 196, 16, 100, 17, 129, 197, 28, 90, 177, 122, 123, 171, 222, 96, 176, 205 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.57", "11 -0.15", "12 0.44", "13 -0.14", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "24 0.36", "3 -0.9", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "5 0.27", "6 0.18", "8 0.33", "9 -0.04" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 1 9 11 14 15 rings", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }