PC-Compounds ::= { { id { id cid 44256621 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 42, 18, 21, 23, 50, 28, 51, 31, 52, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 18, 19, 22, 20, 43, 21, 23, 24, 25, 26, 27, 28, 44, 29, 45, 30, 46, 28, 47, 31, 48, 31, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 11, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 2, below 36, parity counterclockwise, type tetrahedral } }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 14791, 10, -4 }, { 8328, 10, -4 }, { 51371, 10, -4 }, { 41955, 10, -4 }, { 35645, 10, -4 }, { 5687, 10, -4 }, { -22372, 10, -4 }, { -35262, 10, -4 }, { -68345, 10, -4 }, { 2894, 10, -3 }, { 37662, 10, -4 }, { 36194, 10, -4 }, { 29792, 10, -4 }, { 21358, 10, -4 }, { 15309, 10, -4 }, { 19547, 10, -4 }, { -5006, 10, -4 }, { -9832, 10, -4 }, { -14334, 10, -4 }, { -28425, 10, -4 }, { -3203, 10, -3 }, { 356, 10, -4 }, { -38324, 10, -4 }, { -45431, 10, -4 }, { 854, 10, -3 }, { 1779, 10, -4 }, { -51722, 10, -4 }, { -55271, 10, -4 }, { 18145, 10, -4 }, { 11386, 10, -4 }, { 19569, 10, -4 }, { 34167, 10, -4 }, { 4166, 10, -3 }, { 30358, 10, -4 }, { 16217, 10, -4 }, { 10718, 10, -4 }, { 24029, 10, -4 }, { 23944, 10, -4 }, { 51833, 10, -4 }, { 3719, 10, -3 }, { 30816, 10, -4 }, { 4762, 10, -4 }, { -1151, 10, -3 }, { -48124, 10, -4 }, { 7494, 10, -4 }, { -4541, 10, -4 }, { -59431, 10, -4 }, { 24446, 10, -4 }, { 1245, 10, -3 }, { -43441, 10, -4 }, { -73778, 10, -4 }, { 3369, 10, -3 } }, y { { -20232, 10, -4 }, { -3374, 10, -4 }, { -6424, 10, -4 }, { -33053, 10, -4 }, { -2387, 10, -4 }, { -45764, 10, -4 }, { 16404, 10, -4 }, { -30303, 10, -4 }, { 3239, 10, -4 }, { 53923, 10, -4 }, { -10291, 10, -4 }, { -2511, 10, -3 }, { -1587, 10, -4 }, { -28754, 10, -4 }, { -6321, 10, -4 }, { -43116, 10, -4 }, { -897, 10, -4 }, { 13098, 10, -4 }, { -10507, 10, -4 }, { -7243, 10, -4 }, { 6166, 10, -4 }, { 23847, 10, -4 }, { -17116, 10, -4 }, { 9687, 10, -4 }, { 26151, 10, -4 }, { 31652, 10, -4 }, { -13568, 10, -4 }, { -185, 10, -4 }, { 36254, 10, -4 }, { 41756, 10, -4 }, { 44057, 10, -4 }, { -8567, 10, -4 }, { -27295, 10, -4 }, { 8878, 10, -4 }, { -27824, 10, -4 }, { -1051, 10, -4 }, { -44485, 10, -4 }, { -50296, 10, -4 }, { 3002, 10, -4 }, { -31164, 10, -4 }, { 3766, 10, -4 }, { -54926, 10, -4 }, { -20832, 10, -4 }, { 20129, 10, -4 }, { 20238, 10, -4 }, { 29927, 10, -4 }, { -21241, 10, -4 }, { 3796, 10, -3 }, { 47798, 10, -4 }, { -35556, 10, -4 }, { -4825, 10, -4 }, { 54106, 10, -4 } }, z { { 9213, 10, -4 }, { -619, 10, -3 }, { -4677, 10, -4 }, { -11915, 10, -4 }, { 17735, 10, -4 }, { 5769, 10, -4 }, { -276, 10, -4 }, { -3808, 10, -4 }, { 2791, 10, -4 }, { 5, 10, -3 }, { -5085, 10, -4 }, { -1579, 10, -4 }, { 4726, 10, -4 }, { -207, 10, -4 }, { 5862, 10, -4 }, { 4624, 10, -4 }, { -3873, 10, -4 }, { -1622, 10, -4 }, { -4004, 10, -4 }, { -2141, 10, -4 }, { -454, 10, -4 }, { -1188, 10, -4 }, { -2168, 10, -4 }, { 1197, 10, -4 }, { -12247, 10, -4 }, { 10286, 10, -4 }, { -503, 10, -4 }, { 1173, 10, -4 }, { -11833, 10, -4 }, { 10701, 10, -4 }, { -358, 10, -4 }, { -15339, 10, -4 }, { 767, 10, -3 }, { 1542, 10, -4 }, { -9867, 10, -4 }, { 14342, 10, -4 }, { 14522, 10, -4 }, { -2363, 10, -4 }, { -702, 10, -3 }, { -20179, 10, -4 }, { 23513, 10, -4 }, { 8894, 10, -4 }, { -5763, 10, -4 }, { 2515, 10, -4 }, { -21307, 10, -4 }, { 18958, 10, -4 }, { -518, 10, -4 }, { -20521, 10, -4 }, { 19669, 10, -4 }, { -3541, 10, -4 }, { 2519, 10, -4 }, { -8437, 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 "02A34D6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979716, 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 { 86366, 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 { "1100329 8 18339080513682959990", "11045515 52 18189620436312755749", "11513181 2 17839466931358684950", "12107183 9 18198636441279147537", "12160290 23 17405678421085506312", "12166972 35 18201719523237857233", "12553582 1 18337378336771590479", "12788726 201 17828484665380149939", "13004483 165 18048591521868117571", "13140716 1 18338799047971092361", "13533116 47 18268988864591226447", "13692114 37 17550089807385943714", "138480 1 18410855447312214952", "140371 6 18342746169907808833", "14790565 3 17978229692430025057", "14955137 171 18412268328280161431", "15081414 286 18411983533304325935", "15230672 131 17759806232523651524", "15439362 3 18193559089043462804", "15664445 248 18341906177367985662", "15775530 1 17897693601290734733", "15927050 60 17907581681225833916", "1813 80 18187081711245394549", "20600515 1 17984427330338438469", "20642791 178 18190462842634508764", "21033648 29 17488443218753427515", "21120745 212 17980498775513681268", "21796203 349 18118432672231902482", "23366157 5 18187924057664835693", "23559900 14 18411131451096436259", "314173 41 18411420583519976119", "3411729 13 18192990641289225112", "350125 39 18408888430402295021", "463206 1 18336271167222692779", "469060 322 18267026064141556728", "6443956 14 18410856564072140768", "7399639 24 18055616349330217954", "79837 15 17472696309214531537", "9981440 41 17903919212341699985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57927, 10, -2 }, { 999, 10, -2 }, { 669, 10, -2 }, { 99, 10, -2 }, { 1338, 10, -2 }, { 339, 10, -2 }, { -8, 10, -2 }, { -468, 10, -2 }, { 2, 10, -1 }, { -831, 10, -2 }, { -37, 10, -2 }, { -75, 10, -2 }, { 3, 10, -1 }, { -11, 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 { 1268516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3089, 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, 62, 102, 52, 107, 10, 70, 76, 105, 29, 36, 93, 34, 92, 78, 99, 53, 42, 47, 86, 54, 95, 21, 65, 46, 59, 48, 39, 63, 71, 75, 73, 14, 94, 90, 31, 91, 61, 58, 4, 82, 85, 23, 97, 89, 9, 104, 77, 20, 37, 74, 19, 68, 32, 80, 45, 6, 50, 57, 18, 17, 81, 44, 79, 15, 8, 33, 38, 2, 67, 28, 26, 66, 84, 101, 100, 12, 87, 7, 83, 88, 41, 22, 3, 98, 25, 55, 5, 69, 96, 30, 49, 103, 27, 108, 11, 16, 106, 13, 56, 64, 24, 72, 35, 40, 43, 60, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.53", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.09", "18 0.85", "19 -0.18", "2 -0.36", "20 0.03", "21 0.92", "22 0.09", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "51 0.45", "52 0.45", "6 -0.68", "7 -0.87", "8 -0.53", "9 -0.53" } }, { 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 { 52, 10, -1 } }, { 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 { "17", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 donor", "1 9 donor", "6 1 11 12 13 14 15 rings", "6 20 21 23 24 27 28 rings", "6 22 25 26 29 30 31 rings", "6 7 17 18 19 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 53 } } }