PC-Compounds ::= { { id { id cid 24748513 }, 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 }, element { cl, cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25 }, aid2 { 18, 24, 9, 16, 14, 12, 13, 14, 14, 15, 35, 16, 22, 16, 23, 10, 11, 26, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 17, 36, 37, 18, 19, 20, 21, 38, 24, 39, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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, 41, 42, 43 }, conformers { { x { { -37648, 10, -4 }, { -75288, 10, -4 }, { 4258, 10, -3 }, { -16885, 10, -4 }, { 896, 10, -4 }, { -18505, 10, -4 }, { 49256, 10, -4 }, { 65166, 10, -4 }, { 29834, 10, -4 }, { 21889, 10, -4 }, { 2242, 10, -3 }, { 7594, 10, -4 }, { 825, 10, -3 }, { -1183, 10, -3 }, { -31693, 10, -4 }, { 52746, 10, -4 }, { -42527, 10, -4 }, { -45845, 10, -4 }, { -49332, 10, -4 }, { -5597, 10, -3 }, { -59456, 10, -4 }, { 59512, 10, -4 }, { 74933, 10, -4 }, { -62774, 10, -4 }, { 72678, 10, -4 }, { 30932, 10, -4 }, { 21657, 10, -4 }, { 26729, 10, -4 }, { 27923, 10, -4 }, { 22128, 10, -4 }, { 2366, 10, -4 }, { 764, 10, -3 }, { 8465, 10, -4 }, { 3024, 10, -4 }, { -14827, 10, -4 }, { -32551, 10, -4 }, { -32576, 10, -4 }, { -46875, 10, -4 }, { -58577, 10, -4 }, { -64675, 10, -4 }, { 56759, 10, -4 }, { 84961, 10, -4 }, { 80708, 10, -4 } }, y { { -24999, 10, -4 }, { -10098, 10, -4 }, { 9268, 10, -4 }, { 22867, 10, -4 }, { 8053, 10, -4 }, { 2619, 10, -4 }, { -12221, 10, -4 }, { 5781, 10, -4 }, { 64, 10, -2 }, { -2558, 10, -4 }, { 19536, 10, -4 }, { -4746, 10, -4 }, { 1698, 10, -3 }, { 11938, 10, -4 }, { 5129, 10, -4 }, { 589, 10, -4 }, { 1004, 10, -4 }, { -12401, 10, -4 }, { 10971, 10, -4 }, { -1584, 10, -3 }, { 7533, 10, -4 }, { -20485, 10, -4 }, { -3036, 10, -4 }, { -5871, 10, -4 }, { -16414, 10, -4 }, { 148, 10, -3 }, { 2075, 10, -4 }, { -12273, 10, -4 }, { 25706, 10, -4 }, { 25313, 10, -4 }, { -10753, 10, -4 }, { -10466, 10, -4 }, { 12146, 10, -4 }, { 26519, 10, -4 }, { -6664, 10, -4 }, { 15777, 10, -4 }, { -242, 10, -4 }, { 21464, 10, -4 }, { -2629, 10, -3 }, { 15406, 10, -4 }, { -30817, 10, -4 }, { 1088, 10, -4 }, { -23263, 10, -4 } }, z { { -14191, 10, -4 }, { 21285, 10, -4 }, { -3339, 10, -4 }, { -1196, 10, -4 }, { 578, 10, -4 }, { -11833, 10, -4 }, { 1927, 10, -4 }, { 45, 10, -4 }, { 2284, 10, -4 }, { -7196, 10, -4 }, { 4632, 10, -4 }, { -2279, 10, -4 }, { 9604, 10, -4 }, { -3973, 10, -4 }, { -17207, 10, -4 }, { -33, 10, -3 }, { -7665, 10, -4 }, { -5703, 10, -4 }, { -671, 10, -4 }, { 3256, 10, -4 }, { 8286, 10, -4 }, { 4853, 10, -4 }, { 3029, 10, -4 }, { 10251, 10, -4 }, { 5553, 10, -4 }, { 12058, 10, -4 }, { -17154, 10, -4 }, { -86, 10, -2 }, { 11833, 10, -4 }, { -4701, 10, -4 }, { -9702, 10, -4 }, { 7076, 10, -4 }, { 19445, 10, -4 }, { 10811, 10, -4 }, { -13339, 10, -4 }, { -19699, 10, -4 }, { -26715, 10, -4 }, { -207, 10, -3 }, { 4796, 10, -4 }, { 13665, 10, -4 }, { 6682, 10, -4 }, { 3348, 10, -4 }, { 7924, 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 "0179A1E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588478, 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 { 35522, 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 11024105443298395626", "10299344 5 18409169921719422606", "10554248 39 9007070049815333768", "10591671 39 12468644910565415776", "11089746 13 14620789405867645857", "11315181 36 16630518562407844085", "11315621 246 14996571728486659987", "11387372 6 18041566957497353411", "11524674 6 16988558017922311767", "11991303 11 13551486872733663584", "12107183 9 18060144262698418153", "12166972 35 17675928698864252340", "125118 31 13398626165381879202", "12616971 3 17561078146126540229", "12895837 130 11098120142908046519", "13668630 136 16515687762393596771", "13673619 4 18259704510437686597", "13685833 64 18408603652304868688", "13782708 43 17822000991809183554", "14251764 18 17989207070898469583", "14251764 30 18260829319354140585", "14420673 8 18411982473059625903", "14767858 380 12757147991549688369", "14849402 71 18058728155930990672", "14856354 85 18202564007923089175", "15142383 8 12535628263632787178", "15183329 4 18409440393190783710", "15348495 7 17346307267112969994", "15352257 5 18260268551070195106", "15716309 27 18334576849762682549", "16110190 28 18273494585062185407", "17093844 174 15267336336503012295", "17134984 74 17313101935278314530", "17780758 139 18131632288291010523", "1818759 1 18342177718882425534", "18335252 98 18186524319760155120", "18927931 339 16805321089907751231", "21150785 3 14996286916220080842", "21267235 1 18341333310867717038", "21315763 191 18413389856015961061", "21403212 168 17988649576197059659", "21521721 280 17846211207466842216", "21623969 137 18412830166175137558", "220451 1 18342174492612341542", "23035841 295 18410572885645104631", "23081809 10 17560792281846181924", "23522609 53 18196397963473273805", "23559900 14 18337940281459935020", "3178227 256 18342744026518551402", "328310 630 9799407875365017159", "34797466 226 16805610300025954436", "4169191 19 10231751227905954034", "465052 167 18341891875580421022", "5104073 3 17488455441982412219", "5283384 27 10807933751874151210", "58083652 198 17988350551119620361", "7226269 152 15626508293742482963", "999808 66 18113905974665844571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48657, 10, -2 }, { 225, 10, -1 }, { 214, 10, -2 }, { 13, 10, -1 }, { 142, 10, -1 }, { 35, 10, -2 }, { -11, 10, -2 }, { 1063, 10, -2 }, { -853, 10, -2 }, { -5, 10, -2 }, { 3, 10, -2 }, { -263, 10, -2 }, { 31, 10, -2 }, { -25, 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 { 1011755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2759, 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, 92, 108, 90, 69, 63, 53, 103, 70, 40, 15, 80, 20, 101, 88, 82, 50, 61, 99, 30, 54, 68, 7, 93, 60, 106, 87, 113, 47, 85, 12, 34, 31, 24, 76, 6, 105, 57, 79, 97, 10, 56, 16, 38, 66, 102, 64, 107, 21, 18, 32, 86, 39, 27, 72, 59, 8, 4, 110, 65, 49, 58, 98, 84, 71, 81, 62, 22, 9, 104, 26, 100, 109, 2, 111, 23, 43, 37, 11, 45, 33, 35, 73, 42, 112, 5, 41, 13, 78, 77, 46, 29, 44, 14, 74, 95, 83, 36, 3, 67, 89, 114, 55, 91, 17, 28, 75, 52, 96, 51, 19, 94, 25, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "12 0.3", "13 0.3", "14 0.69", "15 0.44", "16 0.7", "17 -0.14", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.16", "23 0.16", "24 0.18", "25 -0.15", "3 -0.36", "35 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.66", "6 -0.73", "7 -0.62", "8 -0.62", "9 0.28" } }, { 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 { 72, 10, -1 } }, { 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 4 acceptor", "1 6 donor", "1 7 acceptor", "3 7 8 16 cation", "6 17 18 19 20 21 24 rings", "6 5 9 10 11 12 13 rings", "6 7 8 16 22 23 25 rings" } } }, count { heavy-atom 25, 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 2 } } }