PC-Compounds ::= { { id { id cid 53299581 }, 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, 36 }, element { cl, cl, o, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 17, 23, 13, 9, 13, 27, 11, 14, 14, 35, 36, 10, 13, 14, 10, 11, 15, 12, 24, 25, 26, 16, 17, 18, 19, 28, 20, 29, 21, 22, 30, 20, 31, 32, 23, 33, 23, 34 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -30774, 10, -4 }, { -64889, 10, -4 }, { -2422, 10, -4 }, { -79, 10, -2 }, { 25937, 10, -4 }, { 2252, 10, -4 }, { 13268, 10, -4 }, { 37434, 10, -4 }, { -20746, 10, -4 }, { 2509, 10, -3 }, { 37393, 10, -4 }, { -31773, 10, -4 }, { 523, 10, -4 }, { 14234, 10, -4 }, { 49581, 10, -4 }, { 49658, 10, -4 }, { -36878, 10, -4 }, { -36906, 10, -4 }, { 61701, 10, -4 }, { 61737, 10, -4 }, { -47118, 10, -4 }, { -47147, 10, -4 }, { -52253, 10, -4 }, { -22653, 10, -4 }, { -20116, 10, -4 }, { 24768, 10, -4 }, { -4932, 10, -4 }, { 49667, 10, -4 }, { 49956, 10, -4 }, { -33035, 10, -4 }, { 71067, 10, -4 }, { 71148, 10, -4 }, { -51112, 10, -4 }, { -51048, 10, -4 }, { -6015, 10, -4 }, { 3268, 10, -4 } }, y { { -12022, 10, -4 }, { -1316, 10, -3 }, { 19974, 10, -4 }, { 841, 10, -3 }, { -16002, 10, -4 }, { -16813, 10, -4 }, { 4489, 10, -4 }, { 5138, 10, -4 }, { 14683, 10, -4 }, { 11744, 10, -4 }, { -8936, 10, -4 }, { 7495, 10, -4 }, { 11509, 10, -4 }, { -9246, 10, -4 }, { 12196, 10, -4 }, { -15492, 10, -4 }, { -4629, 10, -4 }, { 13225, 10, -4 }, { 5383, 10, -4 }, { -8479, 10, -4 }, { -11018, 10, -4 }, { 6836, 10, -4 }, { -5286, 10, -4 }, { 15025, 10, -4 }, { 25126, 10, -4 }, { 22599, 10, -4 }, { 137, 10, -3 }, { 23048, 10, -4 }, { -26348, 10, -4 }, { 22654, 10, -4 }, { 10869, 10, -4 }, { -13875, 10, -4 }, { -20474, 10, -4 }, { 11416, 10, -4 }, { -12638, 10, -4 }, { -26867, 10, -4 } }, z { { -24695, 10, -4 }, { 16914, 10, -4 }, { 8542, 10, -4 }, { -10795, 10, -4 }, { 2132, 10, -4 }, { 187, 10, -3 }, { 551, 10, -4 }, { 854, 10, -4 }, { -12919, 10, -4 }, { 227, 10, -4 }, { 1814, 10, -4 }, { -5697, 10, -4 }, { -66, 10, -4 }, { 1502, 10, -4 }, { 547, 10, -4 }, { 2436, 10, -4 }, { -10341, 10, -4 }, { 5939, 10, -4 }, { 1186, 10, -4 }, { 2132, 10, -4 }, { -3349, 10, -4 }, { 12929, 10, -4 }, { 8286, 10, -4 }, { -23701, 10, -4 }, { -9627, 10, -4 }, { -531, 10, -4 }, { -17493, 10, -4 }, { -192, 10, -4 }, { 3181, 10, -4 }, { 9711, 10, -4 }, { 946, 10, -4 }, { 2635, 10, -4 }, { -6955, 10, -4 }, { 21982, 10, -4 }, { 5962, 10, -4 }, { 2541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D497D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 711877, 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 { 35553, 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 { "11089746 13 11891334245022740390", "11578080 2 17415267606295353818", "12166972 35 18040721351366364180", "12236239 1 18060138738721836696", "12596602 18 17131549535136997179", "12616971 3 18273212019205862436", "12633257 1 17274826895958914769", "13103583 49 17561085838887175017", "13402501 40 18041003968377120811", "13782708 43 17241321340792888386", "1420 363 17967817145547293498", "14341114 176 18412268337049535009", "14341114 328 18131634477996597440", "14787075 74 18408882949474645528", "14849402 71 17987512792406175504", "14856354 85 17346314942251079421", "15142383 8 13470692525590183778", "15209289 33 18412260657927636611", "15238133 3 15913056438567952161", "15348495 7 15841259441723631394", "15510800 12 17097226158859333995", "15537594 2 18343861125847792879", "15788980 27 18187079533755023900", "16110190 28 18202288021946094239", "17349148 13 18187081724652477472", "17844677 252 18335422344272280820", "17980427 23 12035729756433949031", "1813 80 18335714822691213413", "18335252 98 18040441014360509058", "19489759 90 14129054802986020724", "200 152 18412259519734968504", "21150785 3 16733274508298053502", "21267235 1 18411985720492556646", "21623969 137 18408610257447962666", "220451 1 17846779624655083934", "22950370 63 18131628989323792372", "23402539 116 16660642916865004292", "23522609 53 18128278824433689544", "23622692 88 17632859737709029573", "3737641 26 18270402659607206326", "4325135 7 18335139795605870068", "474229 33 18333167267276780962", "5104073 3 18337383838708872520", "5385378 56 14548475591345000429", "542803 24 16988841683416458996", "6328613 192 10879701118425294906", "999808 66 18187655725641466195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45626, 10, -2 }, { 1588, 10, -2 }, { 184, 10, -2 }, { 139, 10, -2 }, { 381, 10, -2 }, { 1, 10, -2 }, { 56, 10, -2 }, { 43, 10, -1 }, { -478, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { -277, 10, -2 }, { 3, 10, -1 }, { -6, 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 { 983087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 58, 83, 55, 51, 40, 76, 80, 46, 86, 35, 47, 82, 85, 17, 54, 32, 43, 53, 62, 41, 73, 77, 59, 48, 75, 90, 91, 33, 11, 88, 49, 79, 81, 61, 57, 26, 93, 87, 92, 94, 25, 24, 50, 44, 63, 20, 56, 71, 3, 18, 5, 95, 64, 6, 52, 60, 30, 70, 42, 9, 27, 89, 72, 37, 31, 34, 10, 67, 15, 12, 36, 65, 7, 14, 78, 21, 39, 68, 66, 23, 29, 84, 8, 2, 16, 19, 69, 45, 28, 22, 13, 38, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 -0.15", "11 0.31", "12 -0.14", "13 0.54", "14 0.41", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.73", "5 -0.62", "6 -0.9", "7 0.09", "9 0.44" } }, { 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 { 4, 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 donor", "1 6 donor", "3 5 6 14 cation", "6 12 17 18 21 22 23 rings", "6 5 7 8 10 11 14 rings", "6 8 11 15 16 19 20 rings" } } }, count { heavy-atom 23, 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 9 } } }