PC-Compound ::= { id { id cid 776741 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, f, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 6, 11, 12, 13, 22, 13, 6, 7, 8, 14, 15, 9, 16, 10, 17, 12, 18, 12, 19, 13, 20, 21 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1571, 10, -3 }, { 49254, 10, -4 }, { -53705, 10, -4 }, { -42651, 10, -4 }, { 10219, 10, -4 }, { -3878, 10, -4 }, { 16712, 10, -4 }, { 16913, 10, -4 }, { 29899, 10, -4 }, { 30101, 10, -4 }, { -30979, 10, -4 }, { 36594, 10, -4 }, { -4277, 10, -3 }, { -5615, 10, -4 }, { -5757, 10, -4 }, { 11611, 10, -4 }, { 11969, 10, -4 }, { 34957, 10, -4 }, { 35315, 10, -4 }, { -31315, 10, -4 }, { -31476, 10, -4 }, { -61352, 10, -4 } }, y { { -1526, 10, -4 }, { -2968, 10, -4 }, { 6139, 10, -4 }, { -10915, 10, -4 }, { 2494, 10, -4 }, { 4465, 10, -4 }, { 1249, 10, -3 }, { -9348, 10, -4 }, { 10644, 10, -4 }, { -11194, 10, -4 }, { 2491, 10, -4 }, { -1197, 10, -4 }, { -1574, 10, -4 }, { -816, 10, -4 }, { 15092, 10, -4 }, { 2176, 10, -3 }, { -17221, 10, -4 }, { 18422, 10, -4 }, { -20414, 10, -4 }, { 13297, 10, -4 }, { -2803, 10, -4 }, { 3338, 10, -4 } }, z { { -2735, 10, -4 }, { -705, 10, -3 }, { -48, 10, -4 }, { -10222, 10, -4 }, { 5255, 10, -4 }, { 9698, 10, -4 }, { -1989, 10, -4 }, { 8345, 10, -4 }, { -6143, 10, -4 }, { 4191, 10, -4 }, { 6057, 10, -4 }, { -3054, 10, -4 }, { -2305, 10, -4 }, { 19146, 10, -4 }, { 11622, 10, -4 }, { -4471, 10, -4 }, { 13976, 10, -4 }, { -11788, 10, -4 }, { 6591, 10, -4 }, { 7735, 10, -4 }, { 15611, 10, -4 }, { -5518, 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 "000BDA2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 237613, 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 { 20355, 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 { "11471102 20 18040999544507564120", "14251717 144 18261110759844473514", "14252887 29 12391524070177349892", "14576447 43 18411698790179516234", "14911166 2 18114472210253084794", "14993402 34 18411986857915020138", "17834072 33 18343302608284536709", "17834076 25 16732703848561687981", "18186145 218 17313098666248740017", "18915474 69 18272086145079275567", "200 152 18409731755065808161", "20279233 1 16443069391476221569", "20432913 95 13039191411635238477", "20645477 70 17604147025924940082", "21119208 17 18410295817304833157", "22485316 2 17917708015555404689", "23402539 116 18273494554833805669", "23402655 69 18187362099753634885", "23557571 272 16486701259804016769", "23590187 302 18408323297982501232", "3060560 45 18187083958009324942", "4047638 21 15502380028183960496", "4072396 5 17749097903874321752", "42 15 13254799040382354529", "522135 26 18260827085733490603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25237, 10, -2 }, { 1025, 10, -2 }, { 113, 10, -2 }, { 93, 10, -2 }, { 881, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -38, 10, -2 }, { 267, 10, -2 }, { -7, 10, -1 }, { 1, 10, -2 }, { 21, 10, -2 }, { -7, 10, -2 }, { -56, 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 { 502519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1515, 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, 14, 9, 15, 7, 11, 10, 13, 18, 2, 6, 12, 5, 3, 8, 4, 17, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.46", "10 -0.15", "11 0.29", "12 0.19", "13 0.66", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.37", "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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "3 3 4 13 anion", "6 5 7 8 9 10 12 rings" } } }, count { heavy-atom 13, 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 } }