PC-Compounds ::= { { id { id cid 70348567 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 12, 13, 10, 12, 30, 11, 13, 31, 17, 25, 18, 26, 9, 12, 14, 9, 13, 15, 27, 17, 19, 18, 20, 16, 28, 16, 29, 32, 21, 22, 23, 33, 24, 34, 35, 36, 37, 38, 39, 40, 25, 41, 26, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 41, 42, 43, 44 }, conformers { { x { { 34701, 10, -4 }, { -34775, 10, -4 }, { 24306, 10, -4 }, { -24412, 10, -4 }, { 43008, 10, -4 }, { -42822, 10, -4 }, { 1204, 10, -3 }, { -12121, 10, -4 }, { -59, 10, -4 }, { 34939, 10, -4 }, { -3497, 10, -3 }, { 24614, 10, -4 }, { -24739, 10, -4 }, { 12079, 10, -4 }, { -12081, 10, -4 }, { 19, 10, -4 }, { 3317, 10, -3 }, { -33054, 10, -4 }, { 4762, 10, -3 }, { -47732, 10, -4 }, { 19777, 10, -4 }, { -1957, 10, -3 }, { 57999, 10, -4 }, { -58042, 10, -4 }, { 55198, 10, -4 }, { -55094, 10, -4 }, { -104, 10, -4 }, { 21389, 10, -4 }, { -21362, 10, -4 }, { 15574, 10, -4 }, { -15665, 10, -4 }, { 5, 10, -3 }, { 50165, 10, -4 }, { -50416, 10, -4 }, { 12405, 10, -4 }, { 20169, 10, -4 }, { 16438, 10, -4 }, { -162, 10, -2 }, { -19831, 10, -4 }, { -12286, 10, -4 }, { 67967, 10, -4 }, { -68076, 10, -4 }, { 62946, 10, -4 }, { -62785, 10, -4 } }, y { { 22004, 10, -4 }, { 21987, 10, -4 }, { 1709, 10, -4 }, { 1745, 10, -4 }, { -30299, 10, -4 }, { -30457, 10, -4 }, { 22578, 10, -4 }, { 22593, 10, -4 }, { 15844, 10, -4 }, { -761, 10, -3 }, { -7631, 10, -4 }, { 1554, 10, -3 }, { 15575, 10, -4 }, { 36062, 10, -4 }, { 36077, 10, -4 }, { 4281, 10, -3 }, { -21053, 10, -4 }, { -2116, 10, -3 }, { -3382, 10, -4 }, { -3369, 10, -4 }, { -26212, 10, -4 }, { -26358, 10, -4 }, { -12598, 10, -4 }, { -12636, 10, -4 }, { -25818, 10, -4 }, { -25941, 10, -4 }, { 5626, 10, -4 }, { 41488, 10, -4 }, { 41509, 10, -4 }, { -2312, 10, -4 }, { -2268, 10, -4 }, { 53301, 10, -4 }, { 6815, 10, -4 }, { 6911, 10, -4 }, { -24537, 10, -4 }, { -36996, 10, -4 }, { -21387, 10, -4 }, { -21921, 10, -4 }, { -3722, 10, -3 }, { -24242, 10, -4 }, { -9543, 10, -4 }, { -9553, 10, -4 }, { -33397, 10, -4 }, { -33562, 10, -4 } }, z { { 497, 10, -3 }, { 4787, 10, -4 }, { -568, 10, -4 }, { -998, 10, -4 }, { -1834, 10, -4 }, { -1197, 10, -4 }, { -255, 10, -4 }, { -462, 10, -4 }, { 1428, 10, -4 }, { 307, 10, -4 }, { 144, 10, -4 }, { 1703, 10, -4 }, { 1274, 10, -4 }, { -3831, 10, -4 }, { -4037, 10, -4 }, { -5724, 10, -4 }, { -2544, 10, -4 }, { -2154, 10, -4 }, { 4134, 10, -4 }, { 3652, 10, -4 }, { -6706, 10, -4 }, { -596, 10, -3 }, { 498, 10, -3 }, { 4738, 10, -4 }, { 192, 10, -3 }, { 2233, 10, -4 }, { 5086, 10, -4 }, { -5252, 10, -4 }, { -5616, 10, -4 }, { -3809, 10, -4 }, { -4212, 10, -4 }, { -8534, 10, -4 }, { 6642, 10, -4 }, { 5624, 10, -4 }, { 1204, 10, -4 }, { -8594, 10, -4 }, { -15946, 10, -4 }, { -15383, 10, -4 }, { -7356, 10, -4 }, { 1927, 10, -4 }, { 7952, 10, -4 }, { 7446, 10, -4 }, { 2429, 10, -4 }, { 2943, 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 "04316F1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902586, 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 { 45673, 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 { "10483366 6 18192414287829368501", "10688039 33 18334013874087183838", "11014199 57 18410578370492512384", "11070050 100 17199932669122078288", "11135926 11 18121211249594667508", "11756154 67 18338242552762868319", "12107183 9 18340781373189779425", "12990986 174 18337671902075379972", "13402501 40 18341049622996976878", "138480 1 14879750348290107652", "13989917 61 18048882093787034715", "14117953 113 18342740685271710183", "14429380 30 18335141986039684730", "1454969 45 18337111289259940020", "14790565 3 17545041962604815796", "14863182 85 18048034357405124644", "14866123 147 18268150851794293897", "15042514 8 18338517426375117637", "15320467 1 17257653850655963786", "15352361 1 18410573980888340266", "15400415 2 17185312042422816252", "15927050 60 17620759822466546564", "16110190 28 18342181041936262298", "17492 89 18265334096161071091", "19141452 34 18267871579497801385", "19315092 285 16986580112800381347", "20775530 9 18411972568305534442", "21033650 10 16588295034957575013", "21478907 32 18409729556301430977", "21796203 349 17975455478627179320", "229767 44 18126299553833595321", "23559900 14 18339071700958863785", "325973 47 18120940765355156867", "3421961 26 18339642359745533217", "3680242 22 18339938120542930795", "3882209 13 17621840569056132758", "44880168 125 17418093166358676694", "46194498 28 17314505035941524925", "463206 1 18335426819332485819", "5104073 3 18202001023320214576", "5309563 4 18410291423553308855", "56633871 153 18340492257228891403", "613672 6 18265587988193220444", "7970288 3 18409165519394203827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 1286, 10, -2 }, { 565, 10, -2 }, { 71, 10, -2 }, { 2, 10, -2 }, { 341, 10, -2 }, { -2, 10, -2 }, { -1448, 10, -2 }, { 234, 10, -2 }, { -3, 10, -2 }, { -97, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 8, 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 { 1093992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2719, 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, 7, 26, 2, 45, 20, 48, 37, 10, 13, 49, 14, 25, 11, 19, 22, 12, 18, 16, 17, 47, 43, 31, 23, 50, 35, 42, 15, 29, 32, 24, 40, 44, 36, 33, 34, 5, 41, 38, 30, 39, 9, 28, 6, 8, 46, 3, 27, 4, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.12", "11 0.12", "12 0.54", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.17", "18 0.17", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.37", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 -0.62", "7 0.09", "8 0.09", "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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 5 10 17 19 23 25 rings", "6 6 11 18 20 24 26 rings", "6 7 8 9 14 15 16 rings" } } }, count { heavy-atom 26, 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 3 } } }