PC-Compounds ::= { { id { id cid 197655 }, 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 }, element { s, f, f, f, o, o, 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, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 25, 25, 25, 12, 21, 44, 10, 11, 13, 12, 13, 17, 26, 12, 14, 15, 16, 27, 28, 29, 30, 31, 32, 33, 34, 18, 35, 36, 19, 20, 21, 37, 38, 22, 39, 23, 40, 41, 42, 24, 25, 24, 43, 26 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 41, 42, 43, 44 }, conformers { { x { { 7687, 10, -4 }, { -30285, 10, -4 }, { -46482, 10, -4 }, { -47024, 10, -4 }, { 7066, 10, -4 }, { 687, 10, -2 }, { 25259, 10, -4 }, { 3594, 10, -4 }, { -64458, 10, -4 }, { 25921, 10, -4 }, { 37506, 10, -4 }, { 11078, 10, -4 }, { 11967, 10, -4 }, { 32483, 10, -4 }, { 32331, 10, -4 }, { 42208, 10, -4 }, { -10683, 10, -4 }, { 5512, 10, -3 }, { -17633, 10, -4 }, { -17667, 10, -4 }, { 66628, 10, -4 }, { -31576, 10, -4 }, { -31609, 10, -4 }, { -38565, 10, -4 }, { -38696, 10, -4 }, { -52871, 10, -4 }, { 45146, 10, -4 }, { 35752, 10, -4 }, { 43187, 10, -4 }, { 31444, 10, -4 }, { 2789, 10, -3 }, { 30984, 10, -4 }, { 43092, 10, -4 }, { 27815, 10, -4 }, { 34424, 10, -4 }, { 43537, 10, -4 }, { 53601, 10, -4 }, { 57623, 10, -4 }, { -12554, 10, -4 }, { -1276, 10, -3 }, { 64927, 10, -4 }, { 7583, 10, -3 }, { -36914, 10, -4 }, { 70733, 10, -4 } }, y { { -1782, 10, -3 }, { -28351, 10, -4 }, { -17768, 10, -4 }, { -20903, 10, -4 }, { 28816, 10, -4 }, { -5124, 10, -4 }, { 1055, 10, -4 }, { 7093, 10, -4 }, { 7774, 10, -4 }, { 14762, 10, -4 }, { -6238, 10, -4 }, { 18064, 10, -4 }, { -33, 10, -2 }, { 15724, 10, -4 }, { 24316, 10, -4 }, { -15224, 10, -4 }, { 7132, 10, -4 }, { -22687, 10, -4 }, { -4783, 10, -4 }, { 1909, 10, -3 }, { -13067, 10, -4 }, { -474, 10, -3 }, { 19134, 10, -4 }, { 7219, 10, -4 }, { -17701, 10, -4 }, { 7526, 10, -4 }, { 106, 10, -3 }, { -12321, 10, -4 }, { 13484, 10, -4 }, { 25804, 10, -4 }, { 876, 10, -3 }, { 34752, 10, -4 }, { 22607, 10, -4 }, { 23245, 10, -4 }, { -22621, 10, -4 }, { -9492, 10, -4 }, { -29092, 10, -4 }, { -29206, 10, -4 }, { -14007, 10, -4 }, { 28515, 10, -4 }, { -6522, 10, -4 }, { -18665, 10, -4 }, { 28521, 10, -4 }, { -11135, 10, -4 } }, z { { -13539, 10, -4 }, { 4501, 10, -4 }, { 143, 10, -2 }, { -7212, 10, -4 }, { 6354, 10, -4 }, { 9538, 10, -4 }, { -4186, 10, -4 }, { -2007, 10, -4 }, { -73, 10, -4 }, { 75, 10, -3 }, { -747, 10, -3 }, { 2025, 10, -4 }, { -6262, 10, -4 }, { 14522, 10, -4 }, { -931, 10, -3 }, { 3925, 10, -4 }, { -158, 10, -3 }, { 554, 10, -4 }, { 475, 10, -4 }, { -3232, 10, -4 }, { -2061, 10, -4 }, { 879, 10, -4 }, { -2828, 10, -4 }, { -773, 10, -4 }, { 3097, 10, -4 }, { -387, 10, -4 }, { -10174, 10, -4 }, { -16403, 10, -4 }, { 14015, 10, -4 }, { 187, 10, -2 }, { 21633, 10, -4 }, { -6237, 10, -4 }, { -10338, 10, -4 }, { -19243, 10, -4 }, { 6166, 10, -4 }, { 13151, 10, -4 }, { -8205, 10, -4 }, { 901, 10, -3 }, { 2968, 10, -4 }, { -5411, 10, -4 }, { -10637, 10, -4 }, { -4034, 10, -4 }, { -4252, 10, -4 }, { 16907, 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 "000304170000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 738645, 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 { 40597, 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 { "10 15 18200861934565428506", "10319926 262 18410285917463271202", "10670039 82 10159699114452063482", "11135609 12 18408322198660855792", "11405975 8 18412268332902377977", "11796584 16 18040998410520556370", "11963148 33 17904479954503388050", "12107183 9 18268721528156530145", "12403259 226 18339920514992150813", "12516196 113 18271803485066027000", "12633257 1 18341340998268424137", "13140716 1 18343585109953973744", "13402501 40 18412827949750395262", "14251751 18 18335141981828729902", "14341114 176 18409732850319508624", "14790565 3 17545886387556033708", "14955137 171 18131352978099207918", "15196674 1 18411139177489309741", "15927050 60 17910953871041423644", "17492 89 18190746534109756299", "17857418 61 18408321068899814318", "1813 80 17822283575362548164", "20028762 73 17846213405641805334", "20567600 70 18408603673985628626", "21033650 10 16153975877617534333", "21267235 1 18410580543624729357", "221490 88 18336834172914983308", "23559900 14 18409162225180408112", "23569914 152 13049823620441532018", "23622692 118 18200581609922794751", "3004659 81 18187086135720878078", "335352 9 18410293584554952869", "350125 39 18411702093135863732", "4073 2 18186806923870185840", "465052 167 18412268307391108518", "5104073 3 18343308093189882897", "559249 180 18408321069321859479", "59755656 215 18337670793678737071", "67856867 119 18335985358871543300", "9709674 26 18264490753330491603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49041, 10, -2 }, { 1433, 10, -2 }, { 296, 10, -2 }, { 99, 10, -2 }, { 495, 10, -2 }, { 1, 10, -2 }, { 6, 10, -2 }, { -651, 10, -2 }, { 213, 10, -2 }, { 11, 10, -2 }, { 11, 10, -2 }, { 43, 10, -2 }, { -7, 10, -2 }, { 59, 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 { 10248, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2833, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 13, 9, 12, 6, 28, 21, 25, 17, 7, 30, 10, 5, 24, 18, 22, 4, 8, 26, 15, 27, 2, 20, 29, 3, 23, 11, 19, 14, 16, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.38", "10 0.36", "11 0.3", "12 0.57", "13 0.5", "17 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.28", "22 -0.14", "23 -0.15", "24 0.07", "25 1.16", "26 0.48", "3 -0.34", "39 0.15", "4 -0.34", "40 0.15", "43 0.15", "44 0.4", "5 -0.57", "6 -0.68", "7 -0.66", "8 -0.24", "9 -0.56" } }, { 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 { 66, 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 { "8", "1 1 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "3 10 14 15 hydrophobe", "5 7 8 10 12 13 rings", "6 17 19 20 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }