PC-Compounds ::= { { id { id cid 68840 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 7, 30, 31, 3, 4, 7, 5, 6, 8, 19, 20, 9, 11, 10, 12, 21, 22, 23, 24, 25, 13, 26, 14, 27, 15, 28, 16, 29, 17, 32, 18, 33, 17, 34, 18, 35, 36, 37 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 17672, 10, -4 }, { -1, 10, -4 }, { 23, 10, -4 }, { -12782, 10, -4 }, { 12808, 10, -4 }, { -12732, 10, -4 }, { 12726, 10, -4 }, { -18254, 10, -4 }, { 17772, 10, -4 }, { -17683, 10, -4 }, { 19364, 10, -4 }, { -19275, 10, -4 }, { 29789, 10, -4 }, { -29674, 10, -4 }, { 31383, 10, -4 }, { -31267, 10, -4 }, { 36595, 10, -4 }, { -36466, 10, -4 }, { -10827, 10, -4 }, { -20572, 10, -4 }, { 20728, 10, -4 }, { 10849, 10, -4 }, { -27262, 10, -4 }, { -10944, 10, -4 }, { -20916, 10, -4 }, { 12573, 10, -4 }, { -12493, 10, -4 }, { 15407, 10, -4 }, { -15306, 10, -4 }, { 19692, 10, -4 }, { 10503, 10, -4 }, { 33851, 10, -4 }, { -33724, 10, -4 }, { 36684, 10, -4 }, { -36551, 10, -4 }, { 45954, 10, -4 }, { -45802, 10, -4 } }, y { { 29058, 10, -4 }, { 17237, 10, -4 }, { 3611, 10, -4 }, { 25586, 10, -4 }, { -3859, 10, -4 }, { -3926, 10, -4 }, { 2563, 10, -3 }, { 28806, 10, -4 }, { -7099, 10, -4 }, { -7448, 10, -4 }, { -7352, 10, -4 }, { -7197, 10, -4 }, { -14126, 10, -4 }, { -14537, 10, -4 }, { -14379, 10, -4 }, { -14285, 10, -4 }, { -17764, 10, -4 }, { -17955, 10, -4 }, { 3495, 10, -3 }, { 20593, 10, -4 }, { 20615, 10, -4 }, { 34878, 10, -4 }, { 34966, 10, -4 }, { 34412, 10, -4 }, { 19804, 10, -4 }, { -4304, 10, -4 }, { -4826, 10, -4 }, { -4777, 10, -4 }, { -4451, 10, -4 }, { 20581, 10, -4 }, { 34107, 10, -4 }, { -16758, 10, -4 }, { -17391, 10, -4 }, { -17212, 10, -4 }, { -16959, 10, -4 }, { -23233, 10, -4 }, { -23476, 10, -4 } }, z { { 12977, 10, -4 }, { 133, 10, -4 }, { 126, 10, -4 }, { 639, 10, -4 }, { -796, 10, -4 }, { 889, 10, -4 }, { -34, 10, -3 }, { -13211, 10, -4 }, { -13265, 10, -4 }, { 13287, 10, -4 }, { 10841, 10, -4 }, { -10821, 10, -4 }, { -14133, 10, -4 }, { 14005, 10, -4 }, { 9972, 10, -4 }, { -10101, 10, -4 }, { -2516, 10, -4 }, { 2313, 10, -4 }, { 6012, 10, -4 }, { 6499, 10, -4 }, { -5866, 10, -4 }, { -592, 10, -3 }, { -12326, 10, -4 }, { -19133, 10, -4 }, { -18798, 10, -4 }, { -22386, 10, -4 }, { 22465, 10, -4 }, { 20625, 10, -4 }, { -20553, 10, -4 }, { 18249, 10, -4 }, { 18164, 10, -4 }, { -23856, 10, -4 }, { 2367, 10, -3 }, { 19018, 10, -4 }, { -19205, 10, -4 }, { -3192, 10, -4 }, { 2873, 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 "00010CE800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 570478, 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 { 25371, 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 { "10382601 240 18125169482806346736", "10989021 7 18342744047771815595", "11578080 2 17488155236912202761", "11680986 33 18340192042640240921", "116883 192 18341321228587013701", "12326174 3 18122628515692268873", "12363563 72 18409727365525316055", "12553582 1 18410586084090869307", "12707595 3 18335987544440314394", "12714826 92 18267881492266002446", "13083527 12 18125978671982706378", "13140716 1 18410857659731958745", "13149001 5 18194100946175038988", "13538477 17 17826520968104642558", "13583140 156 17627760078336772762", "13681431 1 18337677541082797949", "15906896 17 17972608679940462873", "16752209 62 18115864101463265323", "16945 1 18194678168557465997", "17357779 13 18270946982334359837", "1813 80 18129681745614933350", "18981168 100 9007057997577593580", "20097449 115 18409454703863103683", "20361792 2 18412268354240343631", "20645476 183 17463705185858946412", "20645477 70 18267857479563150399", "21296965 67 18410576184291063055", "21524375 3 17255961173989719524", "21731516 1 18410583885062007695", "23184049 29 18408600344705401048", "23419403 2 17827597553176050012", "23557571 272 18198623242543452742", "23559900 14 17980472370550799210", "23598288 3 18265341603315804222", "2748010 2 18270949155762157184", "3071541 236 17974849462783329653", "3250762 1 18338500997962089357", "576247 118 18338536186639162319", "6442390 28 16977328443632898360", "7364860 26 18056766644038910794", "81228 2 18267023843052366913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36545, 10, -2 }, { 568, 10, -2 }, { 331, 10, -2 }, { 145, 10, -2 }, { 74, 10, -2 }, { 342, 10, -2 }, { -3, 10, -2 }, { -472, 10, -2 }, { -21, 10, -2 }, { -63, 10, -2 }, { 8, 10, -2 }, { 3, 10, -2 }, { -21, 10, -2 }, { 98, 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 { 77486, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2026, 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 { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.99", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.06", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "5 0.03", "6 0.03", "7 0.41", "9 -0.15" } }, { 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 { 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 { "5", "1 1 cation", "1 1 donor", "1 8 hydrophobe", "6 5 9 11 13 15 17 rings", "6 6 10 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 } } }