PC-Compounds ::= { { id { id cid 66911330 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 6, 10, 7, 14, 8, 25, 6, 11, 6, 9, 12, 8, 13, 9, 26, 11, 16, 17, 13, 27, 28, 15, 29, 30, 20, 21, 18, 31, 19, 32, 19, 33, 34, 22, 35, 23, 36, 24, 37, 24, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 34895, 10, -4 }, { -27777, 10, -4 }, { -13527, 10, -4 }, { 35827, 10, -4 }, { 13395, 10, -4 }, { 27711, 10, -4 }, { -14268, 10, -4 }, { -7114, 10, -4 }, { 6717, 10, -4 }, { 50377, 10, -4 }, { 48865, 10, -4 }, { 6243, 10, -4 }, { -7589, 10, -4 }, { -35126, 10, -4 }, { -48953, 10, -4 }, { 62956, 10, -4 }, { 60365, 10, -4 }, { 74174, 10, -4 }, { 72918, 10, -4 }, { -51572, 10, -4 }, { -59189, 10, -4 }, { -64426, 10, -4 }, { -72041, 10, -4 }, { -74661, 10, -4 }, { -18201, 10, -4 }, { 12138, 10, -4 }, { 10864, 10, -4 }, { -12712, 10, -4 }, { -30478, 10, -4 }, { -35648, 10, -4 }, { 64012, 10, -4 }, { 59499, 10, -4 }, { 84004, 10, -4 }, { 81756, 10, -4 }, { -43675, 10, -4 }, { -57269, 10, -4 }, { -66464, 10, -4 }, { -80009, 10, -4 }, { -84668, 10, -4 }, { -2317, 10, -3 }, { -9819, 10, -4 }, { -2542, 10, -3 } }, y { { -16385, 10, -4 }, { -454, 10, -4 }, { 23209, 10, -4 }, { 828, 10, -3 }, { -1423, 10, -4 }, { -1813, 10, -4 }, { -682, 10, -4 }, { 11192, 10, -4 }, { 1082, 10, -3 }, { -8811, 10, -4 }, { 4421, 10, -4 }, { -13298, 10, -4 }, { -12926, 10, -4 }, { -11666, 10, -4 }, { -7207, 10, -4 }, { -14192, 10, -4 }, { 12533, 10, -4 }, { -5951, 10, -4 }, { 7242, 10, -4 }, { -2756, 10, -4 }, { -7511, 10, -4 }, { 1393, 10, -4 }, { -3361, 10, -4 }, { 1091, 10, -4 }, { 28256, 10, -4 }, { 20173, 10, -4 }, { -23119, 10, -4 }, { -2238, 10, -3 }, { -16136, 10, -4 }, { -19358, 10, -4 }, { -24484, 10, -4 }, { 22853, 10, -4 }, { -992, 10, -3 }, { 13502, 10, -4 }, { -2441, 10, -4 }, { -10939, 10, -4 }, { 4868, 10, -4 }, { -3591, 10, -4 }, { 4325, 10, -4 }, { 37825, 10, -4 }, { 29901, 10, -4 }, { 21359, 10, -4 } }, z { { 4179, 10, -4 }, { -8276, 10, -4 }, { -5176, 10, -4 }, { -3306, 10, -4 }, { -3002, 10, -4 }, { -1171, 10, -4 }, { -654, 10, -3 }, { -4986, 10, -4 }, { -3216, 10, -4 }, { 3701, 10, -4 }, { -554, 10, -4 }, { -4557, 10, -4 }, { -6324, 10, -4 }, { -3404, 10, -4 }, { 348, 10, -4 }, { 6862, 10, -4 }, { -1674, 10, -4 }, { 5669, 10, -4 }, { 1458, 10, -4 }, { 13305, 10, -4 }, { -9123, 10, -4 }, { 1679, 10, -3 }, { -564, 10, -3 }, { 7317, 10, -4 }, { 732, 10, -3 }, { -1995, 10, -4 }, { -4821, 10, -4 }, { -7846, 10, -4 }, { 5492, 10, -4 }, { -1121, 10, -3 }, { 10156, 10, -4 }, { -4956, 10, -4 }, { 8068, 10, -4 }, { 589, 10, -4 }, { 20766, 10, -4 }, { -19256, 10, -4 }, { 26876, 10, -4 }, { -13017, 10, -4 }, { 10029, 10, -4 }, { 5507, 10, -4 }, { 14165, 10, -4 }, { 11807, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FCFC6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854526, 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 { 35599, 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 { "10050765 1 18123750850750116054", "10066227 49 13407338648260009480", "10299344 5 18343582953711404030", "10674148 151 15357697488335834245", "10906281 52 18341067292618858127", "11991303 11 12175609699145752669", "12166972 35 17603587435210872852", "12236239 1 18060701706282479623", "12516196 113 18412825802830729877", "13073987 5 18337665314291828282", "13533116 47 18334571318320104986", "13540713 4 17983582896538109148", "13685833 64 17676205767066898666", "13885169 127 17240196608852847493", "14251764 18 18201719569886528135", "14341114 176 18260548922756995774", "14344974 204 16879652581425119907", "14674994 50 16661508327142235683", "14849402 71 18129381664713724881", "15131766 46 14977955961794248800", "15419008 47 16660635271754653101", "15419008 91 16081917265060395605", "15461852 350 16630519649456498501", "15716309 27 18408039610970948159", "17093844 174 17167859765063680719", "17492 89 18121213182915493226", "18006028 8 18412541020539550717", "19377110 9 18410572856092036970", "19841028 212 16443615793458956346", "21150785 3 8862941671377543795", "21236236 1 18412261697215101541", "21267235 1 18335702711822155454", "21304253 13 17917429852057216593", "21521721 280 18334858355194606698", "21623969 137 18041002834194608963", "21792934 111 18339630196524959440", "21792961 116 17822842100523513862", "22224240 67 17988922283995980726", "23522609 53 18198645373914616056", "23559900 14 17895472651788844260", "2838139 119 9943807789945080283", "3178227 256 18187372042391805323", "34797466 226 17846781832848873620", "350125 39 18342174470974442152", "4073 2 17749392628345599410", "4325135 7 18411136939948433628", "4340502 62 16877659076348454034", "5028188 123 17489589026187277396", "5104073 3 18338507522950264328", "5758199 1 18131070445743416882", "59682541 35 18335422408353236538", "6009941 240 17312821542664867173", "6328613 192 18130508646883130361", "6691757 9 17060342951364468543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50162, 10, -2 }, { 2228, 10, -2 }, { 182, 10, -2 }, { 103, 10, -2 }, { 129, 10, -2 }, { 99, 10, -2 }, { -25, 10, -2 }, { -272, 10, -2 }, { -555, 10, -2 }, { -52, 10, -2 }, { -8, 10, -2 }, { 139, 10, -2 }, { -3, 10, -2 }, { -101, 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 { 109518, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 12, 11, 31, 29, 35, 26, 3, 33, 28, 18, 24, 23, 30, 22, 27, 34, 37, 32, 14, 38, 20, 17, 16, 39, 25, 2, 6, 36, 21, 40, 5, 8, 13, 9, 10, 7, 19, 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 { "37", "1 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.05", "6 0.33", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 10 11 rings", "6 10 11 16 17 18 19 rings", "6 15 20 21 22 23 24 rings", "6 5 7 8 9 12 13 rings" } } }, count { heavy-atom 25, 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 } } }