PC-Compounds ::= { { id { id cid 120039 }, 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, 37, 38, 39, 40 }, element { s, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 2, 3, 4, 12, 40, 6, 8, 11, 7, 13, 17, 18, 21, 12, 14, 10, 11, 15, 19, 20, 22, 23, 16, 16, 24, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 33893, 10, -4 }, { 34347, 10, -4 }, { 45492, 10, -4 }, { 31352, 10, -4 }, { -4412, 10, -4 }, { -1991, 10, -4 }, { -1312, 10, -3 }, { 6552, 10, -4 }, { -19697, 10, -4 }, { -33633, 10, -4 }, { -17477, 10, -4 }, { 19616, 10, -4 }, { 11054, 10, -4 }, { 4132, 10, -4 }, { -8913, 10, -4 }, { 21837, 10, -4 }, { -12853, 10, -4 }, { -132, 10, -2 }, { -41319, 10, -4 }, { -4166, 10, -3 }, { -23, 10, -1 }, { -33246, 10, -4 }, { -26287, 10, -4 }, { 131, 10, -2 }, { 1194, 10, -3 }, { -10478, 10, -4 }, { 31814, 10, -4 }, { -3938, 10, -4 }, { -21594, 10, -4 }, { -13054, 10, -4 }, { -13651, 10, -4 }, { -21943, 10, -4 }, { -4299, 10, -4 }, { -42968, 10, -4 }, { -51125, 10, -4 }, { -35825, 10, -4 }, { -36412, 10, -4 }, { -51472, 10, -4 }, { -43322, 10, -4 }, { 3527, 10, -3 } }, y { { 9795, 10, -4 }, { 1672, 10, -3 }, { 1121, 10, -4 }, { 20154, 10, -4 }, { -4243, 10, -4 }, { -18077, 10, -4 }, { -28094, 10, -4 }, { 4701, 10, -4 }, { 14683, 10, -4 }, { 19996, 10, -4 }, { 91, 10, -3 }, { -451, 10, -4 }, { -2302, 10, -3 }, { 18534, 10, -4 }, { 23478, 10, -4 }, { -14224, 10, -4 }, { -36816, 10, -4 }, { -37001, 10, -4 }, { 16004, 10, -4 }, { 15827, 10, -4 }, { -23541, 10, -4 }, { 30976, 10, -4 }, { -5359, 10, -4 }, { -3369, 10, -3 }, { 26027, 10, -4 }, { 34234, 10, -4 }, { -18504, 10, -4 }, { -43157, 10, -4 }, { -43418, 10, -4 }, { -30591, 10, -4 }, { -30909, 10, -4 }, { -43606, 10, -4 }, { -43349, 10, -4 }, { 5192, 10, -4 }, { 20879, 10, -4 }, { 19057, 10, -4 }, { 18753, 10, -4 }, { 207, 10, -2 }, { 5008, 10, -4 }, { 1048, 10, -3 } }, z { { -734, 10, -4 }, { 14036, 10, -4 }, { -1788, 10, -4 }, { -10577, 10, -4 }, { -113, 10, -4 }, { -47, 10, -4 }, { 18, 10, -3 }, { -325, 10, -4 }, { -43, 10, -4 }, { 108, 10, -4 }, { 26, 10, -4 }, { -464, 10, -4 }, { -189, 10, -4 }, { -392, 10, -4 }, { -252, 10, -4 }, { -397, 10, -4 }, { 12846, 10, -4 }, { -1236, 10, -3 }, { 12846, 10, -4 }, { -1236, 10, -3 }, { 283, 10, -4 }, { 25, 10, -4 }, { 189, 10, -4 }, { -133, 10, -4 }, { -53, 10, -4 }, { -201, 10, -4 }, { -469, 10, -4 }, { 13333, 10, -4 }, { 13146, 10, -4 }, { 21863, 10, -4 }, { -21457, 10, -4 }, { -12323, 10, -4 }, { -12999, 10, -4 }, { 1344, 10, -3 }, { 1309, 10, -3 }, { 21821, 10, -4 }, { -21522, 10, -4 }, { -12405, 10, -4 }, { -12756, 10, -4 }, { 21614, 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 "0001D4E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 569255, 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 { 40678, 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 { "10090160 65 18264481798387314325", "10411042 1 17690000463277369374", "104564 63 18122071067708193214", "10493431 412 18412832382209483337", "10871710 139 17685235145343268516", "10967382 1 18338237033772084276", "1100329 8 18264481781017976506", "11578080 2 12442295282395331489", "116883 192 17980757456750590991", "12553582 1 17545889686185329822", "12788726 201 17829606515580789930", "13052359 8 18335415807099349835", "13140716 1 18338237038288695475", "13380535 76 18411980226480155990", "13583140 156 16660353792535838257", "138480 1 17401487044105588606", "14178342 30 18265038310232030584", "14790565 3 18339658736556806616", "15042514 8 18335988648478569994", "15309172 13 18338240371067506209", "16752209 62 18194398016641627158", "16945 1 18266740366594366452", "17138139 8 17913172573668406087", "18186145 218 18340492144895064525", "19591789 44 18411143515205987395", "20510252 161 18053104209820359856", "20645477 70 18049716322648564893", "20739085 24 17975721414307243497", "21041028 32 17759816135847089963", "21197605 99 18339098042584264387", "21524375 3 18339075982497646482", "22182313 1 18339662069508775063", "2255824 54 18051693239785422503", "22620623 9 17985847027551190638", "2334 1 18410855456186758815", "23419403 2 13532983144173187777", "23557571 272 18200039585223859108", "23558518 356 17970913491019680522", "23559900 14 17688579468941153169", "2748010 2 18337405845978715775", "283562 15 17977943815311932474", "3060560 45 18193555554189809406", "3091708 16 9124006418216102907", "33824 294 18192714441212082345", "352729 6 18412270544805059070", "458136 41 18196387926318513865", "474229 33 18409452488329911515", "495365 180 18049422774170956485", "58807428 26 18337100168818951866", "633830 44 18057331587126683213", "6438718 38 18059020617364939679", "7164475 11 18121779693132409518", "7364860 26 17908422450616550756", "81228 2 18120363517444057209", "8272917 22 18051696538742617405", "84936 182 18056753230745906169", "9981440 41 16122417883312993336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39783, 10, -2 }, { 646, 10, -2 }, { 434, 10, -2 }, { 105, 10, -2 }, { 1, 10, -2 }, { 487, 10, -2 }, { -8, 10, -2 }, { -583, 10, -2 }, { -7, 10, -2 }, { -138, 10, -2 }, { -1, 10, -2 }, { -48, 10, -2 }, { 17, 10, -2 }, { 4, 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 { 834823, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "10 0.14", "11 -0.15", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.68", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.65", "4 -0.65", "40 0.5", "6 -0.14", "7 0.14", "9 -0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 19 20 hydrophobe", "3 7 17 18 hydrophobe", "4 1 2 3 4 anion", "6 5 6 8 12 13 16 rings", "6 5 8 9 11 14 15 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 } } }