PC-Compounds ::= { { id { id cid 64335548 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, cl, f, o, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12 }, aid2 { 6, 12, 11, 8, 6, 7, 8, 9, 10, 13, 12, 11, 14, 11, 15, 16, 17 }, order { single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 3501, 10, -4 }, { 41274, 10, -4 }, { -38809, 10, -4 }, { 22031, 10, -4 }, { 2205, 10, -4 }, { -4712, 10, -4 }, { -4734, 10, -4 }, { 16678, 10, -4 }, { -18568, 10, -4 }, { -18588, 10, -4 }, { -25506, 10, -4 }, { 25226, 10, -4 }, { 495, 10, -4 }, { -2411, 10, -3 }, { -23994, 10, -4 }, { 20394, 10, -4 }, { 26516, 10, -4 } }, y { { 25222, 10, -4 }, { -3302, 10, -4 }, { -2428, 10, -4 }, { 4692, 10, -4 }, { -1718, 10, -4 }, { 10096, 10, -4 }, { -13771, 10, -4 }, { -1962, 10, -4 }, { 9855, 10, -4 }, { -14012, 10, -4 }, { -2198, 10, -4 }, { -10476, 10, -4 }, { -23062, 10, -4 }, { 18969, 10, -4 }, { -23392, 10, -4 }, { -1128, 10, -3 }, { -20428, 10, -4 } }, z { { 2114, 10, -4 }, { 822, 10, -3 }, { 276, 10, -3 }, { -12792, 10, -4 }, { -1981, 10, -4 }, { 698, 10, -4 }, { -3062, 10, -4 }, { -3717, 10, -4 }, { 2297, 10, -4 }, { -1461, 10, -4 }, { 1218, 10, -4 }, { 5707, 10, -4 }, { -5186, 10, -4 }, { 4389, 10, -4 }, { -2307, 10, -4 }, { 15481, 10, -4 }, { 1372, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D5AEBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 293776, 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 { 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 { "10130415 120 18333733524201831587", "10857977 72 18272929414425717544", "11132069 177 18343584014499481547", "12251169 10 18271801337334407386", "15076042 46 18050275977987465210", "16945 1 18343029895315357967", "17804303 29 18054511301352570606", "193761 8 17836364122382042167", "20388701 513 18340483349018189960", "20510252 161 18200873950823638968", "20645464 45 17489585662489412082", "20871998 184 18200306624319518382", "21501502 16 18054225702900683557", "2297311 6 18271531906042190910", "232386 152 18409449219469604134", "23402539 116 18129929118450768655", "23463225 33 18335985276755266542", "23552423 10 17976262657621882269", "23559900 14 18199466568141467510", "2748010 2 17981902847524770103", "369184 2 18272362045046043530", "53812654 25 18411981373057063046", "81228 2 18198078983581153424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23755, 10, -2 }, { 536, 10, -2 }, { 185, 10, -2 }, { 84, 10, -2 }, { 213, 10, -2 }, { 109, 10, -2 }, { -1, 10, -1 }, { -144, 10, -2 }, { 134, 10, -2 }, { -25, 10, -2 }, { 7, 10, -2 }, { 48, 10, -2 }, { 2, 10, -2 }, { -28, 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 { 477227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 5, 8, 2, 7, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.18", "10 -0.15", "11 0.19", "12 0.35", "13 0.15", "14 0.15", "15 0.15", "2 -0.29", "3 -0.19", "4 -0.57", "5 0.09", "6 0.18", "7 -0.15", "8 0.42", "9 -0.15" } }, { 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 { 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 { "2", "1 4 acceptor", "6 5 6 7 9 10 11 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 2 } } }