PC-Compounds ::= { { id { id cid 439280 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 14, 27, 16, 28, 16, 10, 11, 21, 9, 25, 26, 7, 8, 11, 9, 17, 18, 10, 12, 16, 19, 13, 20, 14, 22, 15, 23, 15, 24 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 7, bottom 16, below 19, parity clockwise, 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 }, conformers { { x { { -2556, 10, -3 }, { 15638, 10, -4 }, { 23929, 10, -4 }, { -11193, 10, -4 }, { 40305, 10, -4 }, { 4783, 10, -4 }, { 17746, 10, -4 }, { -6781, 10, -4 }, { 2775, 10, -3 }, { -16657, 10, -4 }, { 1759, 10, -4 }, { -9803, 10, -4 }, { -29454, 10, -4 }, { -22563, 10, -4 }, { -32221, 10, -4 }, { 22321, 10, -4 }, { 16003, 10, -4 }, { 2235, 10, -3 }, { 29953, 10, -4 }, { 7648, 10, -4 }, { -16048, 10, -4 }, { -2329, 10, -4 }, { -3698, 10, -3 }, { -42093, 10, -4 }, { 47074, 10, -4 }, { 44331, 10, -4 }, { -17757, 10, -4 }, { 12251, 10, -4 } }, y { { -27272, 10, -4 }, { -6733, 10, -4 }, { -21309, 10, -4 }, { 24711, 10, -4 }, { -1434, 10, -4 }, { 1225, 10, -3 }, { 803, 10, -3 }, { 4128, 10, -4 }, { 2539, 10, -4 }, { 12187, 10, -4 }, { 24848, 10, -4 }, { -9348, 10, -4 }, { 7424, 10, -4 }, { -14249, 10, -4 }, { -5975, 10, -4 }, { -9798, 10, -4 }, { 414, 10, -4 }, { 16544, 10, -4 }, { 10185, 10, -4 }, { 33898, 10, -4 }, { 3265, 10, -3 }, { -15834, 10, -4 }, { 13859, 10, -4 }, { -9931, 10, -4 }, { -407, 10, -3 }, { 6542, 10, -4 }, { -31564, 10, -4 }, { -14755, 10, -4 } }, z { { -589, 10, -3 }, { 18161, 10, -4 }, { 2884, 10, -4 }, { 3975, 10, -4 }, { -6597, 10, -4 }, { -5092, 10, -4 }, { -10764, 10, -4 }, { -3414, 10, -4 }, { -269, 10, -4 }, { 2292, 10, -4 }, { -459, 10, -4 }, { -621, 10, -3 }, { 5355, 10, -4 }, { -3202, 10, -4 }, { 2492, 10, -4 }, { 6738, 10, -4 }, { -18488, 10, -4 }, { -15962, 10, -4 }, { 7279, 10, -4 }, { 96, 10, -4 }, { 7916, 10, -4 }, { -10693, 10, -4 }, { 9788, 10, -4 }, { 4771, 10, -4 }, { 557, 10, -4 }, { -11503, 10, -4 }, { -98, 10, -2 }, { 22678, 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 "0006B3F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 222872, 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 { 50895, 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 { "11321824 6 18342443829747898495", "11578080 2 17970038197553892828", "12382932 28 18341892991338286570", "12553582 1 18410007775492250307", "13221675 6 18335709333833303842", "13538477 17 18408602526527681980", "14787075 74 18120372327071392708", "15001771 113 18337389456335846577", "15076042 46 18196088833196037888", "15375462 189 18261397783792063763", "16752209 62 18265885874656804573", "16945 1 18412257311763231533", "17804303 29 18055355738887743814", "20291156 8 18409450314385687983", "20442098 301 18410855421689896378", "20510252 161 17986679164337711073", "20645477 70 17762889266857880839", "20871998 184 18272652298909481797", "22112679 90 18271258230082654509", "22445834 79 18335424542951936721", "23236772 104 18187371999669089520", "232386 152 18339932609361236605", "23388829 49 18408324410183878252", "23463225 33 18409454656681754117", "23552423 10 18048600618756654013", "23559900 14 18272089371201244460", "23598294 1 18267874882200798153", "2748010 2 18197492037914403189", "3312278 4 18335704957071770740", "34934 24 18409165523731271621", "427121 178 16123353263213568689", "6338986 31 18198323234440111703", "7364860 26 17983294021470260577", "74978 22 18339920541020066797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3017, 10, -1 }, { 524, 10, -2 }, { 252, 10, -2 }, { 1, 10, 0 }, { 162, 10, -2 }, { 5, 10, -2 }, { 21, 10, -2 }, { -214, 10, -2 }, { 0, 10, 0 }, { -89, 10, -2 }, { -4, 10, -2 }, { 38, 10, -2 }, { -14, 10, -2 }, { -84, 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 { 652566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1661, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 7, 18, 15, 14, 16, 6, 5, 19, 8, 9, 3, 12, 13, 11, 4, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 -0.15", "11 -0.3", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.66", "2 -0.65", "20 0.15", "21 0.27", "22 0.15", "23 0.15", "24 0.15", "25 0.36", "26 0.36", "27 0.45", "28 0.5", "3 -0.57", "4 0.03", "5 -0.99", "6 -0.18", "7 0.18", "9 0.33" } }, { 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 { 3, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 16 anion", "5 4 6 8 10 11 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }