PC-Compounds ::= { { id { id cid 4129284 }, 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, 34, 35 }, element { cl, s, o, o, o, o, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 3, 4, 7, 16, 9, 9, 14, 32, 14, 15, 19, 11, 12, 22, 23, 13, 24, 25, 14, 26, 27, 15, 28, 29, 30, 31, 17, 18, 19, 33, 20, 21, 21, 34, 35 }, order { single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 34, 35 }, conformers { { x { { 1127, 10, -4 }, { 3825, 10, -4 }, { 1636, 10, -4 }, { 2821, 10, -4 }, { -40639, 10, -4 }, { -31399, 10, -4 }, { 18729, 10, -4 }, { 14179, 10, -4 }, { -32544, 10, -4 }, { 34626, 10, -4 }, { 31633, 10, -4 }, { 36007, 10, -4 }, { 18478, 10, -4 }, { 22432, 10, -4 }, { 18006, 10, -4 }, { -7494, 10, -4 }, { -15361, 10, -4 }, { -8503, 10, -4 }, { -24437, 10, -4 }, { -17577, 10, -4 }, { -25544, 10, -4 }, { 4405, 10, -3 }, { 26829, 10, -4 }, { 39905, 10, -4 }, { 31326, 10, -4 }, { 42028, 10, -4 }, { 41254, 10, -4 }, { 17296, 10, -4 }, { 10058, 10, -4 }, { 27362, 10, -4 }, { 10254, 10, -4 }, { 24962, 10, -4 }, { -14485, 10, -4 }, { -18562, 10, -4 }, { -325, 10, -2 } }, y { { -26994, 10, -4 }, { -20926, 10, -4 }, { -16598, 10, -4 }, { -34962, 10, -4 }, { 21127, 10, -4 }, { 17039, 10, -4 }, { -14857, 10, -4 }, { 7422, 10, -4 }, { 14789, 10, -4 }, { 9925, 10, -4 }, { 24714, 10, -4 }, { 1938, 10, -4 }, { 27416, 10, -4 }, { -117, 10, -3 }, { 21516, 10, -4 }, { -1217, 10, -3 }, { -2405, 10, -4 }, { -1492, 10, -3 }, { 4767, 10, -4 }, { -7748, 10, -4 }, { 2095, 10, -4 }, { 9233, 10, -4 }, { 5576, 10, -4 }, { 29243, 10, -4 }, { 29813, 10, -4 }, { 7324, 10, -4 }, { -7438, 10, -4 }, { 38294, 10, -4 }, { 23725, 10, -4 }, { 23111, 10, -4 }, { 26804, 10, -4 }, { -2155, 10, -3 }, { -332, 10, -4 }, { -9704, 10, -4 }, { 7483, 10, -4 } }, z { { -20889, 10, -4 }, { 10774, 10, -4 }, { 24442, 10, -4 }, { 7265, 10, -4 }, { -2709, 10, -4 }, { 1678, 10, -3 }, { 5178, 10, -4 }, { 10336, 10, -4 }, { 4488, 10, -4 }, { -13201, 10, -4 }, { -10803, 10, -4 }, { -289, 10, -4 }, { -3499, 10, -4 }, { 5504, 10, -4 }, { 10564, 10, -4 }, { 396, 10, -4 }, { 6336, 10, -4 }, { -13158, 10, -4 }, { -1458, 10, -4 }, { -20954, 10, -4 }, { -15104, 10, -4 }, { -18766, 10, -4 }, { -19577, 10, -4 }, { -5194, 10, -4 }, { -20509, 10, -4 }, { 7104, 10, -4 }, { -245, 10, -3 }, { -2723, 10, -4 }, { -9483, 10, -4 }, { 16048, 10, -4 }, { 16236, 10, -4 }, { 484, 10, -4 }, { 16958, 10, -4 }, { -31603, 10, -4 }, { -21487, 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 "003F020400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 372736, 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 { 45773, 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 { "10165383 225 17313963943166044230", "10764073 3 17549599261865195842", "11640471 11 18193246758836334204", "12173636 292 18191028004511470052", "12422481 6 17477472111343326442", "12633257 1 17385998408736693865", "12788726 201 17907006627764779223", "128993 33 17676763292360762740", "13764800 53 17608647554866600922", "13965767 371 17194570006993848331", "14123250 116 18122063366784566796", "14251751 93 18201167627928907869", "14386348 128 17894631504161404428", "14787075 74 17828192530922617311", "14817 1 12529166145084336726", "15534591 1 18338519745530649034", "15664445 248 16404466904103909711", "16945 1 18116705210362283034", "17357990 137 18199451199825381203", "18219364 16 17676758816682905005", "18981168 100 17606107631672500692", "20465049 17 18270133335034544693", "21041028 32 17539962880303588314", "21524375 3 18412544318784108351", "23419403 2 17259971303413056003", "23557571 272 17411034541882961710", "238 59 17679827553636015327", "25 1 18260830384574277082", "2637199 183 18412554209898729092", "2748010 2 15164855641865734663", "298252 57 18131917043953147002", "3060560 45 17845079680398545653", "474 4 18335698304536811277", "57100710 29 17844223178231399861", "5845 1 9181924760809197354", "81228 2 17173493859295321322", "9981440 41 17549236573910807696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39947, 10, -2 }, { 563, 10, -2 }, { 348, 10, -2 }, { 199, 10, -2 }, { 138, 10, -2 }, { 66, 10, -2 }, { 13, 10, -2 }, { -512, 10, -2 }, { 129, 10, -2 }, { -61, 10, -2 }, { -25, 10, -2 }, { -46, 10, -2 }, { 84, 10, -2 }, { -106, 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 { 815378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2305, 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, 45, 23, 18, 34, 35, 21, 27, 43, 17, 15, 9, 46, 33, 30, 26, 5, 49, 13, 47, 25, 22, 4, 32, 2, 24, 20, 36, 31, 19, 12, 37, 38, 42, 14, 16, 8, 6, 41, 7, 29, 39, 48, 11, 28, 10, 3, 44, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "12 0.06", "14 0.63", "15 0.25", "16 -0.01", "17 -0.15", "18 0.18", "19 0.13", "2 1.45", "20 -0.15", "21 -0.15", "3 -0.65", "32 0.42", "33 0.15", "34 0.15", "35 0.15", "4 -0.65", "5 -0.52", "6 -0.52", "7 -0.79", "8 -0.7", "9 0.91" } }, { 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 { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "6 16 17 18 19 20 21 rings", "7 8 10 11 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 } } }