PC-Compounds ::= { { id { id cid 65468895 }, 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 }, element { cl, cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 16, 5, 6, 8, 11, 20, 9, 10, 13, 26, 27, 9, 12, 10, 13, 15, 16, 14, 21, 14, 22, 17, 18, 19, 23, 19, 24, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { -19202, 10, -4 }, { -19226, 10, -4 }, { 3464, 10, -3 }, { -6924, 10, -4 }, { 2082, 10, -3 }, { 40518, 10, -4 }, { 4259, 10, -3 }, { 5338, 10, -4 }, { 17892, 10, -4 }, { 30413, 10, -4 }, { -20364, 10, -4 }, { 5942, 10, -4 }, { 30789, 10, -4 }, { 18135, 10, -4 }, { -26984, 10, -4 }, { -27, 10, -1 }, { -40242, 10, -4 }, { -40257, 10, -4 }, { -46878, 10, -4 }, { -6079, 10, -4 }, { -327, 10, -3 }, { 17529, 10, -4 }, { -45548, 10, -4 }, { -45576, 10, -4 }, { -57201, 10, -4 }, { 42318, 10, -4 }, { 51454, 10, -4 } }, y { { 3773, 10, -4 }, { 392, 10, -3 }, { 21261, 10, -4 }, { 785, 10, -3 }, { 20476, 10, -4 }, { 8727, 10, -4 }, { -21687, 10, -4 }, { 1058, 10, -4 }, { 7411, 10, -4 }, { -57, 10, -4 }, { 3448, 10, -4 }, { -12996, 10, -4 }, { -14122, 10, -4 }, { -20268, 10, -4 }, { 1248, 10, -4 }, { 1308, 10, -4 }, { -3091, 10, -4 }, { -3033, 10, -4 }, { -523, 10, -3 }, { 17973, 10, -4 }, { -18817, 10, -4 }, { -31152, 10, -4 }, { -4851, 10, -4 }, { -4747, 10, -4 }, { -8607, 10, -4 }, { -31111, 10, -4 }, { -16798, 10, -4 } }, z { { 27306, 10, -4 }, { -27291, 10, -4 }, { 5, 10, -3 }, { 11, 10, -4 }, { 39, 10, -4 }, { 3, 10, -3 }, { -56, 10, -4 }, { -11, 10, -4 }, { 12, 10, -4 }, { 6, 10, -4 }, { 5, 10, -4 }, { -42, 10, -4 }, { -24, 10, -4 }, { -47, 10, -4 }, { 12084, 10, -4 }, { -12077, 10, -4 }, { 12083, 10, -4 }, { -12079, 10, -4 }, { 2, 10, -4 }, { 36, 10, -4 }, { -62, 10, -4 }, { -78, 10, -4 }, { 21406, 10, -4 }, { -21403, 10, -4 }, { 0, 10, 0 }, { 3632, 10, -4 }, { -14, 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 "03E6F9DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713184, 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 { 45845, 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 { "10366900 7 17530969042333383082", "11471102 20 18410011039835946982", "11582403 64 16382195041752890061", "11615757 297 18343303656219633579", "12236239 1 17703793630188059153", "12553582 1 16200142240500726909", "12670545 47 17749681769332160483", "13009979 54 17488190288077085994", "14386348 63 17676210177913837811", "14844126 61 16174821187255924626", "15219456 202 18113615685893645445", "15375358 24 17603302682814963849", "15375462 189 17775002418708645355", "15961568 22 16081657798018589636", "16752209 62 16415474914242711277", "1813 80 17914629267466506414", "18186145 218 18342740732331285430", "19049666 15 17459742636151854145", "19050596 39 17632579327330372507", "19422 9 17847064367643133151", "200 152 18343861104762988931", "20279233 1 17603588534136521891", "204376 136 18192996139274209444", "20600515 1 16008749168969266333", "20645477 70 18335134276483425030", "21065201 7 16443342057369493379", "21639500 275 18340477963086944292", "22112679 90 17275096224008658561", "2255824 54 18342741831974788382", "23557571 272 17095240323992989421", "23559900 14 16660359247397297546", "23598288 3 17417529112481945549", "23598291 2 17846229803852352708", "312423 11 18131084700802714712", "3286 77 18334862688236365863", "474 4 17843671416620922888", "6049 1 17822291253809077124", "77492 1 17703791422675056769", "9709674 26 17822014245914793787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36896, 10, -2 }, { 867, 10, -2 }, { 183, 10, -2 }, { 173, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { -1, 10, -2 }, { -123, 10, -2 }, { -266, 10, -2 }, { 32, 10, -2 }, { 277, 10, -2 }, { 0, 10, 0 }, { 2, 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 { 789852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2057, 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, 8, 9, 10, 11, 4, 5, 2, 3, 6, 7, 12, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 -0.15", "13 0.1", "14 -0.15", "15 0.18", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { 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 { "9", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 8 } } }