PC-Compound ::= { id { id cid 136907 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 2, 4, 5, 13, 3, 7, 6, 14, 15, 16, 17, 18, 19, 20, 8, 10, 9, 21, 9, 22, 23, 11, 12, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 25941, 10, -4 }, { 12448, 10, -4 }, { 989, 10, -4 }, { 28578, 10, -4 }, { 28327, 10, -4 }, { -11627, 10, -4 }, { 1129, 10, -3 }, { -12784, 10, -4 }, { -1326, 10, -4 }, { -23579, 10, -4 }, { -22959, 10, -4 }, { -35298, 10, -4 }, { 33579, 10, -4 }, { 2048, 10, -4 }, { 21909, 10, -4 }, { 38883, 10, -4 }, { 27127, 10, -4 }, { 26683, 10, -4 }, { 38633, 10, -4 }, { 21659, 10, -4 }, { 20111, 10, -4 }, { -22411, 10, -4 }, { -2222, 10, -4 }, { -17273, 10, -4 }, { -18306, 10, -4 }, { -32947, 10, -4 }, { -44044, 10, -4 }, { -36488, 10, -4 } }, y { { 2905, 10, -4 }, { -3416, 10, -4 }, { 4522, 10, -4 }, { 12372, 10, -4 }, { 10364, 10, -4 }, { -1397, 10, -4 }, { -17272, 10, -4 }, { -15254, 10, -4 }, { -23191, 10, -4 }, { 6875, 10, -4 }, { 21062, 10, -4 }, { 2431, 10, -4 }, { -4974, 10, -4 }, { 1529, 10, -3 }, { 21059, 10, -4 }, { 1608, 10, -3 }, { 7164, 10, -4 }, { 3715, 10, -4 }, { 1404, 10, -3 }, { 18981, 10, -4 }, { -23605, 10, -4 }, { -20238, 10, -4 }, { -33976, 10, -4 }, { 27546, 10, -4 }, { 21249, 10, -4 }, { 25438, 10, -4 }, { 8862, 10, -4 }, { -7446, 10, -4 } }, z { { -573, 10, -4 }, { 68, 10, -4 }, { -438, 10, -4 }, { 11289, 10, -4 }, { -13839, 10, -4 }, { 173, 10, -4 }, { 1185, 10, -4 }, { 1289, 10, -4 }, { 1795, 10, -4 }, { -349, 10, -4 }, { 5017, 10, -4 }, { -5617, 10, -4 }, { -2, 10, -3 }, { -1417, 10, -4 }, { 11166, 10, -4 }, { 11021, 10, -4 }, { 20819, 10, -4 }, { -2239, 10, -3 }, { -14371, 10, -4 }, { -14958, 10, -4 }, { 1608, 10, -4 }, { 2027, 10, -4 }, { 2719, 10, -4 }, { -1728, 10, -4 }, { 14934, 10, -4 }, { 6099, 10, -4 }, { -592, 10, -3 }, { -9933, 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 "000216CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 343028, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "100427 49 16896251001429102126", "11206711 2 18194682794210974239", "12716758 59 18342183309990367218", "12932764 1 17989204807239805225", "13380535 21 18337971029157089859", "13380535 76 18409443687230207210", "13764800 53 18263091053221141665", "14325111 11 18410572847270032261", "14897335 6 18410002247732131846", "15775835 57 18271531875286641753", "16945 1 18339646753549545131", "18186145 218 18060140916344225769", "19837323 101 18341051925146679986", "20361792 2 10447925057658967913", "20510252 161 18195815295360861226", "20645476 183 17895481443903351926", "20671657 1 18334861580620171622", "21028194 46 18409727339744352176", "21040471 1 18409731776683140634", "21501502 16 18195526996023995281", "21524375 3 18409727339770985738", "22802520 49 18058748973478393302", "230 275 18335421231642914718", "23402539 116 18199167633204606085", "23552423 10 18122063100860305175", "23557571 272 17841153565136570940", "23559900 14 18271537468357311436", "2748010 2 18336838536480833087", "305870 269 18264763273004991168", "3071541 236 18116141345623038987", "57177213 63 18335990761496964917", "6333449 129 18269833275634091139", "7364860 26 18127406739887206174", "8030462 33 18341894048195764021", "81228 2 17979358886402600251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24695, 10, -2 }, { 495, 10, -2 }, { 217, 10, -2 }, { 94, 10, -2 }, { 5, 10, -1 }, { 7, 10, -1 }, { -1, 10, -1 }, { -274, 10, -2 }, { -53, 10, -2 }, { 34, 10, -2 }, { 34, 10, -2 }, { -61, 10, -2 }, { -34, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 502905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1417, 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 "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 0.14", "10 -0.17", "11 0.14", "12 -0.3", "14 0.15", "2 -0.14", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.15", "6 0.03", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "2", "3 1 4 5 hydrophobe", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 } }