PC-Compounds ::= { { id { id cid 49786520 }, 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 }, element { cl, s, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 20 }, aid2 { 17, 16, 20, 19, 7, 10, 22, 11, 12, 8, 9, 11, 8, 12, 21, 15, 16, 13, 14, 23, 24, 17, 25, 18, 26, 20, 27, 28, 19, 19, 29, 30 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, 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, 28, 29, 30 }, conformers { { x { { -30798, 10, -4 }, { 35489, 10, -4 }, { -52219, 10, -4 }, { -10699, 10, -4 }, { 23371, 10, -4 }, { 23491, 10, -4 }, { 3055, 10, -4 }, { 9912, 10, -4 }, { 30834, 10, -4 }, { -21248, 10, -4 }, { 29701, 10, -4 }, { 10177, 10, -4 }, { -20874, 10, -4 }, { -3206, 10, -3 }, { 4464, 10, -3 }, { 24659, 10, -4 }, { -31307, 10, -4 }, { -42494, 10, -4 }, { -42118, 10, -4 }, { 4849, 10, -3 }, { 4658, 10, -4 }, { -13598, 10, -4 }, { 40246, 10, -4 }, { 5379, 10, -4 }, { -12608, 10, -4 }, { -32463, 10, -4 }, { 51523, 10, -4 }, { 14398, 10, -4 }, { -50911, 10, -4 }, { 58311, 10, -4 } }, y { { -23077, 10, -4 }, { -31883, 10, -4 }, { -17494, 10, -4 }, { 19174, 10, -4 }, { 28702, 10, -4 }, { 5506, 10, -4 }, { 18153, 10, -4 }, { 6215, 10, -4 }, { -6658, 10, -4 }, { 9817, 10, -4 }, { 16928, 10, -4 }, { 29008, 10, -4 }, { -773, 10, -4 }, { 11159, 10, -4 }, { -7949, 10, -4 }, { -18904, 10, -4 }, { -10022, 10, -4 }, { 1909, 10, -4 }, { -8681, 10, -4 }, { -2113, 10, -3 }, { -2331, 10, -4 }, { 28486, 10, -4 }, { 17138, 10, -4 }, { 38593, 10, -4 }, { -1817, 10, -4 }, { 19364, 10, -4 }, { 261, 10, -4 }, { -2118, 10, -3 }, { 2949, 10, -4 }, { -2496, 10, -3 } }, z { { -17857, 10, -4 }, { 2674, 10, -4 }, { 1838, 10, -4 }, { 314, 10, -3 }, { -7487, 10, -4 }, { -667, 10, -4 }, { 289, 10, -4 }, { 2239, 10, -4 }, { 1237, 10, -4 }, { 2783, 10, -4 }, { -5463, 10, -4 }, { -4551, 10, -4 }, { -6286, 10, -4 }, { 11496, 10, -4 }, { 4513, 10, -4 }, { -59, 10, -4 }, { -6645, 10, -4 }, { 11139, 10, -4 }, { 2067, 10, -4 }, { 5601, 10, -4 }, { 6423, 10, -4 }, { 5994, 10, -4 }, { -8048, 10, -4 }, { -629, 10, -3 }, { -13275, 10, -4 }, { 18614, 10, -4 }, { 6092, 10, -4 }, { -2615, 10, -4 }, { 17922, 10, -4 }, { 7989, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AE9800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 626899, 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 { "10616163 171 18127698334017850135", "10622 236 18057865017838925767", "11578080 2 18129358489091593617", "12107183 9 18195821669704836705", "12363563 72 18188217485635322858", "12403259 327 16558457600350710795", "12410352 35 18271805752492358759", "12553582 1 18337673010324908382", "13009979 54 18202292368178834584", "13533116 47 18339082713418274827", "13544653 18 18187930526022226726", "13583140 156 17703205391568049880", "13899415 180 17894901911255384636", "14576447 43 18408891745863190292", "14767858 380 18115327617847330998", "14863182 85 18262802986213832788", "15099037 8 18412545405337325537", "15352361 1 18336827489909155530", "15375462 189 18200317739763750881", "15415430 10 18337105671014922954", "15537594 2 18337969882580117878", "17492 89 18409732884953807067", "17818456 19 17986404303906081121", "1813 80 18187375276834404390", "19141452 34 18051133596835922232", "20261772 1 18201154365165317486", "20281475 54 18411984676035022433", "20291156 8 18338234860550196618", "20645477 70 18114176496863890409", "21421861 104 18269574817466364413", "21634736 98 18410576206045338094", "21673915 165 18342171129553170018", "221490 88 18260556648891263664", "2255824 54 18264214788691937436", "23402539 116 18116147775784985178", "235170 7 15430330087477619586", "23559900 14 18408598180052771345", "339767 52 18339066095419796634", "3421961 26 18409448098419907792", "4283 87 18409159987581932098", "46194498 28 17313384590421147381", "5104073 3 18272379697931310713", "56633871 153 18125728881222942187", "7064713 232 17703229507782581739", "7097593 13 18343021098958539837", "7970288 3 18262516983709200410", "9709674 26 18187933914582670609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40007, 10, -2 }, { 1029, 10, -2 }, { 354, 10, -2 }, { 106, 10, -2 }, { 213, 10, -2 }, { 2, 10, -1 }, { 17, 10, -2 }, { -772, 10, -2 }, { -193, 10, -2 }, { -245, 10, -2 }, { 8, 10, -1 }, { 9, 10, -1 }, { -26, 10, -2 }, { -191, 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 { 857815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2254, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 36, 49, 71, 1, 47, 48, 63, 17, 9, 21, 73, 53, 77, 4, 39, 3, 56, 29, 11, 82, 18, 5, 78, 20, 13, 26, 58, 6, 67, 19, 81, 12, 80, 10, 66, 64, 38, 28, 57, 16, 8, 27, 65, 14, 60, 15, 7, 70, 59, 68, 44, 74, 31, 76, 40, 69, 42, 25, 79, 32, 24, 43, 51, 23, 33, 41, 22, 37, 30, 46, 75, 45, 61, 54, 55, 72, 52, 50, 34, 62, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.1", "11 0.16", "12 0.16", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.11", "17 0.18", "18 -0.15", "19 0.19", "2 -0.08", "20 -0.11", "21 0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "4 -0.6", "5 -0.62", "6 0.05", "7 0.1", "8 -0.15", "9 -0.05" } }, { 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 { 3, 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 4 cation", "1 4 donor", "1 5 acceptor", "5 2 9 15 16 20 rings", "6 10 13 14 17 18 19 rings", "6 5 6 7 8 11 12 rings" } } }, count { heavy-atom 20, 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 } } }