PC-Compounds ::= { { id { id cid 16547 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 9, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 8, 23, 9, 24, 10, 25, 12, 13, 8, 10, 12, 8, 9, 13, 11, 11, 16, 14, 15, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -3, 10, -4 }, { 23768, 10, -4 }, { -23766, 10, -4 }, { -30633, 10, -4 }, { 30637, 10, -4 }, { -12081, 10, -4 }, { 1208, 10, -3 }, { -1, 10, -4 }, { 1208, 10, -3 }, { -1208, 10, -3 }, { 0, 10, 0 }, { -24728, 10, -4 }, { 24726, 10, -4 }, { -31073, 10, -4 }, { 31075, 10, -4 }, { 83, 10, -4 }, { -24887, 10, -4 }, { -32047, 10, -4 }, { -40891, 10, -4 }, { 31935, 10, -4 }, { 40945, 10, -4 }, { 24956, 10, -4 }, { -9058, 10, -4 }, { 31378, 10, -4 }, { -21769, 10, -4 } }, y { { 20964, 10, -4 }, { -20601, 10, -4 }, { -20603, 10, -4 }, { 10671, 10, -4 }, { 10662, 10, -4 }, { 347, 10, -4 }, { 35, 10, -3 }, { 732, 10, -3 }, { -13591, 10, -4 }, { -13594, 10, -4 }, { -20563, 10, -4 }, { 7613, 10, -4 }, { 7618, 10, -4 }, { 11702, 10, -4 }, { 11705, 10, -4 }, { -3143, 10, -3 }, { 8517, 10, -4 }, { 22585, 10, -4 }, { 6978, 10, -4 }, { 22597, 10, -4 }, { 7081, 10, -4 }, { 8407, 10, -4 }, { 24426, 10, -4 }, { -14592, 10, -4 }, { -30115, 10, -4 } }, z { { -1083, 10, -4 }, { 283, 10, -4 }, { 285, 10, -4 }, { -11096, 10, -4 }, { -11095, 10, -4 }, { -407, 10, -4 }, { -403, 10, -4 }, { -635, 10, -4 }, { 55, 10, -4 }, { 52, 10, -4 }, { 283, 10, -4 }, { -639, 10, -4 }, { -638, 10, -4 }, { 1252, 10, -3 }, { 12518, 10, -4 }, { 641, 10, -4 }, { 20959, 10, -4 }, { 12823, 10, -4 }, { 13406, 10, -4 }, { 12872, 10, -4 }, { 13346, 10, -4 }, { 20963, 10, -4 }, { -1492, 10, -4 }, { -146, 10, -4 }, { 605, 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 "000040A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 505239, 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 { 30446, 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 { "10967382 1 18338235959813871998", "10980938 120 18337113375853936057", "11132069 177 18335975445817810176", "11206711 2 18265613380250838903", "11680986 33 18338511946255460322", "12382932 28 18410002252153589568", "12423570 1 16166346813258432677", "12491281 212 18342185448651907457", "12524768 44 18339365145471137303", "13140716 1 18410573942207599066", "13380535 21 18338529585263859374", "13380535 76 18410281519353715862", "13897977 150 18412822477893124472", "14178342 30 18340483456107360849", "14614273 12 18261942059333268199", "14897335 6 18411689985248457759", "15775835 57 18411147925926260889", "16945 1 18410293613981738332", "18186145 218 18270966734767900805", "193761 8 18410293609686926934", "20510252 161 18055356000637987200", "20511035 2 18411698768631034782", "20525323 117 18268420403145075618", "20715346 28 17895763893884935997", "21029758 27 17829343384341386966", "21501502 16 18410576188470161195", "22802520 49 18059029323168417254", "2334 1 18410012164785458894", "23419403 2 11113256830959211084", "23463225 33 18333724737083820354", "23493267 7 17386297479999269304", "23552423 10 18260829289189298606", "23559900 14 18271820055714948420", "2748010 2 18410862061493357126", "276578 36 18341065029033806544", "528886 8 18410853265447417904", "53812653 166 18271241715711797072", "63268167 104 18340764849764607033", "6333449 129 18342454897609438680", "7364860 26 18200591381015499654", "81228 2 18050287273440366683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27935, 10, -2 }, { 492, 10, -2 }, { 23, 10, -1 }, { 94, 10, -2 }, { 0, 10, 0 }, { 97, 10, -2 }, { -9, 10, -2 }, { -192, 10, -2 }, { -36, 10, -2 }, { 0, 10, 0 }, { -12, 10, -2 }, { 0, 10, 0 }, { -4, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 59272, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 157, 10, 0 } } } } }, 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, 6, 2, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 0.08", "11 -0.15", "12 0.42", "13 0.42", "14 0.06", "15 0.06", "16 0.15", "2 -0.53", "23 0.45", "24 0.45", "25 0.45", "3 -0.53", "4 -0.57", "5 -0.57", "6 0.09", "7 0.09", "8 0.08", "9 0.08" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 55 } } }