PC-Compounds ::= { { id { id cid 5329849 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 9, 4, 9, 21, 9, 13, 8, 10, 7, 13, 8, 11, 16, 14, 15, 20, 12, 22, 12, 23, 24, 25, 17, 26, 18, 27, 28, 29, 30, 19, 31, 19, 32, 33 }, order { single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -9733, 10, -4 }, { 13214, 10, -4 }, { 896, 10, -4 }, { 26909, 10, -4 }, { -19064, 10, -4 }, { 50122, 10, -4 }, { -32818, 10, -4 }, { 36704, 10, -4 }, { 2012, 10, -4 }, { 30283, 10, -4 }, { 5362, 10, -3 }, { 43701, 10, -4 }, { -12669, 10, -4 }, { -43081, 10, -4 }, { -35859, 10, -4 }, { 60729, 10, -4 }, { -56383, 10, -4 }, { -49162, 10, -4 }, { -59423, 10, -4 }, { 33976, 10, -4 }, { 1197, 10, -3 }, { 23102, 10, -4 }, { 64037, 10, -4 }, { 46437, 10, -4 }, { -16882, 10, -4 }, { -41007, 10, -4 }, { -28137, 10, -4 }, { 62516, 10, -4 }, { 57836, 10, -4 }, { 70134, 10, -4 }, { -64376, 10, -4 }, { -51537, 10, -4 }, { -69781, 10, -4 } }, y { { 4889, 10, -4 }, { 5568, 10, -4 }, { -15073, 10, -4 }, { 18, 10, -2 }, { -4953, 10, -4 }, { 7934, 10, -4 }, { -618, 10, -4 }, { 11632, 10, -4 }, { -1989, 10, -4 }, { -1166, 10, -3 }, { -556, 10, -3 }, { -15357, 10, -4 }, { -17017, 10, -4 }, { -10046, 10, -4 }, { 12992, 10, -4 }, { 18403, 10, -4 }, { -5863, 10, -4 }, { 17174, 10, -4 }, { 7745, 10, -4 }, { 22151, 10, -4 }, { 15651, 10, -4 }, { -19736, 10, -4 }, { -857, 10, -3 }, { -25862, 10, -4 }, { -26953, 10, -4 }, { -20714, 10, -4 }, { 20627, 10, -4 }, { 21478, 10, -4 }, { 2721, 10, -3 }, { 14712, 10, -4 }, { -132, 10, -2 }, { 2777, 10, -3 }, { 11002, 10, -4 } }, z { { 875, 10, -4 }, { 1688, 10, -4 }, { 651, 10, -4 }, { 739, 10, -4 }, { 266, 10, -4 }, { -613, 10, -4 }, { -78, 10, -4 }, { 314, 10, -4 }, { 1074, 10, -4 }, { 253, 10, -4 }, { -1105, 10, -4 }, { -672, 10, -4 }, { 127, 10, -4 }, { -709, 10, -4 }, { 214, 10, -4 }, { -1083, 10, -4 }, { -1052, 10, -4 }, { -127, 10, -4 }, { -76, 10, -3 }, { 678, 10, -4 }, { 2215, 10, -4 }, { 645, 10, -4 }, { -1842, 10, -4 }, { -1039, 10, -4 }, { -311, 10, -4 }, { -95, 10, -3 }, { 704, 10, -4 }, { -11433, 10, -4 }, { 4753, 10, -4 }, { 3147, 10, -4 }, { -1545, 10, -4 }, { 99, 10, -4 }, { -1026, 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 "005153B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505365, 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 { 25373, 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 { "10595046 47 18413106164973242863", "117890 112 18411418419088450492", "12107183 9 17617940231754222523", "12236239 1 18410573985162026643", "12403259 415 18130780179353520345", "12596602 18 17530682125759741881", "12788726 201 17489315152743602488", "12916748 109 18409170999940810753", "13073987 5 18408604751310101011", "13167372 99 18339361864190171168", "13167823 11 18412259536625031591", "13533116 47 17846781767817819310", "13785724 45 17690277115085298506", "14251732 16 18337110167476533523", "14251764 18 18334008398568110802", "14341114 176 18335708230264137649", "14528608 73 18411981364467342774", "14933364 13 18410859858359503609", "15048467 5 18408885165915452340", "15183329 4 18341897359562795232", "15196674 1 18410855442948299115", "17834072 33 18343018904209236838", "17844677 252 18410863143883059889", "19427546 62 18262802999188184378", "200 152 17775283850530103995", "20281389 69 18187363212118782325", "20621476 66 18341336587585463841", "20645477 56 18336262430984178529", "20645477 70 18271528607212304974", "21150785 3 17417806283727307045", "21236236 1 18340206388569448807", "21267235 1 18411426098089205019", "21279426 13 18267867181313451693", "212847 35 18342736308631132040", "220451 1 17346599685903799175", "23081809 10 18131909347624713351", "23272321 79 18409730673002918765", "23402539 116 18273208703738802429", "23402655 69 18342455958988593822", "23536379 177 18411418392943964123", "23559900 14 18201713007013119376", "2916195 48 18409444812580074216", "29717793 49 17632302246664050116", "300161 21 18273209829162638986", "3004659 81 18409731730082072090", "335352 9 18410576172361034598", "34797466 226 17703800257554894156", "34934 24 18411415150876768610", "3545911 37 18411420635433857096", "4073 2 18040721415363573338", "4214541 1 18411138034632324489", "42788 4 18410573980861765095", "4340502 62 16515684437925386458", "4463277 17 18410575088963340449", "495365 180 17346023563681144650", "5104073 3 18335421253012361003", "542803 24 18411698785562496758", "59682541 35 18261404373385031521", "59755656 520 17821444672927201595", "77779 3 18410293618498037338", "8272917 22 18342177726828710606", "90127 26 18260839163207900944", "9971528 1 17895197692704556172", "9996256 80 18342457067253991743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37518, 10, -2 }, { 1599, 10, -2 }, { 177, 10, -2 }, { 61, 10, -2 }, { 54, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 502, 10, -2 }, { -8, 10, -1 }, { 59, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 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 { 824877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2027, 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 "2012.02.08" }, value ivec { 1, 26, 31, 14, 15, 13, 35, 20, 21, 28, 17, 32, 11, 22, 4, 10, 27, 8, 30, 2, 19, 38, 3, 7, 5, 16, 24, 12, 40, 18, 37, 25, 6, 29, 34, 23, 9, 39, 33, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.28", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.58", "20 0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "4 0.1", "5 0.09", "6 -0.14", "7 0.05", "8 -0.15", "9 0.56" } }, { 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 { 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 { "5", "1 2 donor", "3 2 3 9 cation", "5 1 3 5 9 13 rings", "6 4 6 8 10 11 12 rings", "6 7 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 2 } } }