PC-Compounds ::= { { id { id cid 20890249 }, 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, 29, 30, 31, 32, 33 }, element { cl, s, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 7, 12, 19, 33, 19, 6, 8, 24, 7, 20, 21, 9, 10, 22, 23, 11, 13, 14, 15, 12, 25, 19, 26, 27, 28, 16, 17, 29, 18, 30, 18, 31, 32 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -35034, 10, -4 }, { 25663, 10, -4 }, { 58719, 10, -4 }, { 51806, 10, -4 }, { -7717, 10, -4 }, { 3219, 10, -4 }, { 16484, 10, -4 }, { -20466, 10, -4 }, { 22777, 10, -4 }, { -31949, 10, -4 }, { 35301, 10, -4 }, { 38103, 10, -4 }, { 17269, 10, -4 }, { -39093, 10, -4 }, { -35468, 10, -4 }, { -49758, 10, -4 }, { -4613, 10, -3 }, { -53274, 10, -4 }, { 49548, 10, -4 }, { 1531, 10, -4 }, { 3627, 10, -4 }, { -22212, 10, -4 }, { -19989, 10, -4 }, { -8157, 10, -4 }, { 41873, 10, -4 }, { 16528, 10, -4 }, { 7295, 10, -4 }, { 23618, 10, -4 }, { -2999, 10, -3 }, { -55426, 10, -4 }, { -48866, 10, -4 }, { -61575, 10, -4 }, { 66493, 10, -4 } }, y { { 23243, 10, -4 }, { -9261, 10, -4 }, { -4207, 10, -4 }, { -22344, 10, -4 }, { 1454, 10, -4 }, { 592, 10, -3 }, { 5156, 10, -4 }, { 2286, 10, -4 }, { 14742, 10, -4 }, { -2328, 10, -4 }, { 10191, 10, -4 }, { -2699, 10, -4 }, { 28235, 10, -4 }, { 6486, 10, -4 }, { -15819, 10, -4 }, { 1808, 10, -4 }, { -20495, 10, -4 }, { -11683, 10, -4 }, { -10687, 10, -4 }, { 16275, 10, -4 }, { -141, 10, -4 }, { 1242, 10, -3 }, { -4013, 10, -4 }, { 7369, 10, -4 }, { 16141, 10, -4 }, { 34025, 10, -4 }, { 2754, 10, -3 }, { 33843, 10, -4 }, { -22823, 10, -4 }, { 8546, 10, -4 }, { -31001, 10, -4 }, { -15328, 10, -4 }, { -988, 10, -3 } }, z { { 4217, 10, -4 }, { -8414, 10, -4 }, { 12223, 10, -4 }, { 576, 10, -4 }, { -595, 10, -3 }, { -14436, 10, -4 }, { -7356, 10, -4 }, { -13073, 10, -4 }, { 278, 10, -4 }, { -4691, 10, -4 }, { 5322, 10, -4 }, { 1354, 10, -4 }, { 2996, 10, -4 }, { 3424, 10, -4 }, { -5124, 10, -4 }, { 11104, 10, -4 }, { 2558, 10, -4 }, { 10671, 10, -4 }, { 432, 10, -3 }, { -17663, 10, -4 }, { -23581, 10, -4 }, { -16879, 10, -4 }, { -22065, 10, -4 }, { 2354, 10, -4 }, { 11548, 10, -4 }, { -6267, 10, -4 }, { 7461, 10, -4 }, { 9936, 10, -4 }, { -11375, 10, -4 }, { 1748, 10, -3 }, { 2228, 10, -4 }, { 16653, 10, -4 }, { 1413, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013EC28900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 335169, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10014705 185 11312060946112281335", "10319926 262 18201452341490346871", "10498660 4 11383843644937022791", "11089746 13 11383827161221630766", "11405975 8 18413111671342959929", "11543360 7 8358261432187588021", "11545043 162 17967244291494551685", "11796584 16 17315617527355919122", "12107183 9 18195816167376846745", "12363563 72 16081366393040430085", "12403259 118 17561089129027607953", "12507557 5 18273213093063873673", "12596602 18 18409729581733274449", "12633257 1 18272655679212312951", "12670546 177 8070031064340915463", "12892183 10 18343014536301707156", "13103583 49 18339366266457640705", "13167823 11 18408041827189864779", "13533116 47 18263365953009201251", "13583140 156 17989196032563642749", "13675066 3 17704072880297805788", "13914758 101 18410004422056150821", "13955234 65 17896887749620019852", "1420 369 17749390399072637539", "14251764 30 18188490169051816514", "14341114 176 18412549829079689761", "14420673 8 18266182725268684478", "14849402 71 18198058291220525520", "15188451 53 18335699498928369479", "15463212 79 12031786929712727805", "15475509 84 17703791362989205528", "15842332 3 17486194901884354644", "15880784 105 18261678172516582107", "17780758 139 18409444765551523353", "17870717 6 13984658166499797427", "1813 80 17530688697164966076", "18222031 100 16660640790797871743", "18785283 64 18263357170070716924", "19050596 39 18272375312590268261", "193927 3 17095528413319341415", "19784866 34 13614249169937503805", "20281475 54 18260551134158751452", "20645477 70 15213305282588532429", "20681677 274 18339363101451800249", "20871999 31 10737285762345801773", "21033648 29 16988267673579255802", "21065198 48 18341335595231461117", "21065199 12 18343021099080053893", "21637258 2 16588292874920794986", "22950370 63 18261396616056922460", "23402655 69 9007064568961803220", "23559900 14 18335696195987723053", "26918003 58 18413386527632538701", "2767999 5 13110959812498124770", "2838139 119 11671770581876197194", "312423 11 17895485798894864357", "3286 77 18335138725779374084", "351380 3 17168143442351383451", "3737641 26 18116711803575224938", "42 15 18410015446467085629", "4214541 1 18411420592415807261", "4259306 186 15430311408685415610", "5104073 3 18343865532431445913", "5924683 9 17845648274535599943", "960060 61 12685081622914654243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38001, 10, -2 }, { 1384, 10, -2 }, { 235, 10, -2 }, { 117, 10, -2 }, { 223, 10, -2 }, { 76, 10, -2 }, { -13, 10, -2 }, { -651, 10, -2 }, { 578, 10, -2 }, { -2, 10, -2 }, { 34, 10, -2 }, { -19, 10, -2 }, { -3, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 780216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2201, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 69, 90, 72, 66, 92, 48, 64, 99, 91, 77, 81, 58, 46, 79, 52, 96, 34, 70, 57, 94, 37, 44, 50, 28, 83, 30, 67, 20, 54, 3, 84, 8, 85, 87, 60, 24, 53, 26, 4, 47, 56, 59, 31, 82, 55, 27, 62, 19, 68, 76, 33, 21, 10, 38, 15, 7, 95, 49, 2, 13, 14, 88, 74, 93, 98, 22, 5, 65, 78, 97, 61, 9, 39, 101, 35, 29, 75, 73, 32, 71, 12, 40, 36, 6, 102, 25, 100, 80, 43, 18, 89, 11, 51, 45, 63, 17, 86, 23, 16, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.05", "13 0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.81", "2 -0.08", "24 0.36", "25 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "4 -0.57", "5 -0.9", "6 0.45", "7 -0.14", "8 0.41", "9 -0.18" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 19 anion", "5 2 7 9 11 12 rings", "6 10 14 15 16 17 18 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 1 } } }