PC-Compounds ::= { { id { id cid 69737575 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 12, 8, 10, 11, 7, 12, 35, 20, 44, 45, 7, 8, 9, 25, 10, 26, 27, 28, 11, 29, 30, 31, 32, 33, 34, 13, 14, 15, 16, 36, 17, 37, 18, 38, 18, 39, 20, 21, 22, 23, 40, 24, 41, 24, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 10, below 26, parity any, 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 }, conformers { { x { { -3999, 10, -3 }, { 26312, 10, -4 }, { 52262, 10, -4 }, { 26551, 10, -4 }, { -54863, 10, -4 }, { 45861, 10, -4 }, { 40791, 10, -4 }, { 4424, 10, -3 }, { 61117, 10, -4 }, { 45103, 10, -4 }, { 65162, 10, -4 }, { 20402, 10, -4 }, { 5591, 10, -4 }, { -1846, 10, -4 }, { -88, 10, -3 }, { -15752, 10, -4 }, { -14786, 10, -4 }, { -22222, 10, -4 }, { -4413, 10, -3 }, { -50903, 10, -4 }, { -40401, 10, -4 }, { -53951, 10, -4 }, { -43446, 10, -4 }, { -50221, 10, -4 }, { 40975, 10, -4 }, { 45708, 10, -4 }, { 33905, 10, -4 }, { 48683, 10, -4 }, { 64603, 10, -4 }, { 65092, 10, -4 }, { 51542, 10, -4 }, { 3653, 10, -3 }, { 7077, 10, -3 }, { 71505, 10, -4 }, { 20926, 10, -4 }, { 3008, 10, -4 }, { 4551, 10, -4 }, { -21383, 10, -4 }, { -19605, 10, -4 }, { -35188, 10, -4 }, { -59231, 10, -4 }, { -40559, 10, -4 }, { -52596, 10, -4 }, { -59709, 10, -4 }, { -52673, 10, -4 } }, y { { -16584, 10, -4 }, { -25411, 10, -4 }, { 1703, 10, -3 }, { -3458, 10, -4 }, { 414, 10, -3 }, { 903, 10, -3 }, { -154, 10, -3 }, { 21844, 10, -4 }, { 8018, 10, -4 }, { 4484, 10, -4 }, { 13291, 10, -4 }, { -15422, 10, -4 }, { -15709, 10, -4 }, { -24337, 10, -4 }, { -735, 10, -3 }, { -24604, 10, -4 }, { -7615, 10, -4 }, { -16243, 10, -4 }, { 296, 10, -4 }, { 8632, 10, -4 }, { 507, 10, -3 }, { 2174, 10, -3 }, { 1818, 10, -3 }, { 26514, 10, -4 }, { 8905, 10, -4 }, { -11194, 10, -4 }, { 24183, 10, -4 }, { 30672, 10, -4 }, { -2206, 10, -4 }, { 14497, 10, -4 }, { -2289, 10, -4 }, { 6974, 10, -4 }, { 5923, 10, -4 }, { 22176, 10, -4 }, { 4673, 10, -4 }, { -30891, 10, -4 }, { -723, 10, -4 }, { -31381, 10, -4 }, { -1104, 10, -4 }, { -123, 10, -3 }, { 2835, 10, -3 }, { 21894, 10, -4 }, { 36719, 10, -4 }, { 10382, 10, -4 }, { -5301, 10, -4 } }, z { { 3121, 10, -4 }, { -5445, 10, -4 }, { -8424, 10, -4 }, { 2039, 10, -4 }, { 20679, 10, -4 }, { 11148, 10, -4 }, { 1252, 10, -4 }, { 3137, 10, -4 }, { 11816, 10, -4 }, { -12183, 10, -4 }, { -1968, 10, -4 }, { -143, 10, -3 }, { -313, 10, -4 }, { -8365, 10, -4 }, { 8787, 10, -4 }, { -7319, 10, -4 }, { 9834, 10, -4 }, { 1782, 10, -4 }, { -1025, 10, -4 }, { 7873, 10, -4 }, { -1359, 10, -3 }, { 4206, 10, -4 }, { -17256, 10, -4 }, { -8358, 10, -4 }, { 20917, 10, -4 }, { 2945, 10, -4 }, { 344, 10, -4 }, { 7884, 10, -4 }, { 13574, 10, -4 }, { 19711, 10, -4 }, { -17908, 10, -4 }, { -18556, 10, -4 }, { -7825, 10, -4 }, { -963, 10, -4 }, { 4314, 10, -4 }, { -15548, 10, -4 }, { 15459, 10, -4 }, { -13688, 10, -4 }, { 17087, 10, -4 }, { -20757, 10, -4 }, { 11034, 10, -4 }, { -27046, 10, -4 }, { -11216, 10, -4 }, { 2699, 10, -3 }, { 23572, 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 "04281C6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830391, 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 { 40596, 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 { "10 15 18040159517761152017", "10369192 42 17775015621765485727", "105312 117 18202281428818205335", "10692045 39 17749662983794353834", "10763959 59 18408892854244405636", "11101153 10 18120090847714760405", "11796584 16 10519719877039557346", "12390115 104 18341901805001886447", "12403259 415 18336274435776759431", "12422481 6 17749101171621806244", "12596602 18 15068343436015388821", "12633257 1 16009030635282143486", "12760667 363 8790886285358903445", "12769317 202 18343575240134497256", "12969540 114 17418372519077735998", "13103583 49 11675159194923676991", "13167372 99 18261107491970310784", "13690498 29 16772372127895459791", "13740256 8 9151176463014332506", "13785724 45 17975121047458940378", "14123256 34 8214140789419019496", "14211702 104 9006517025631826112", "14347329 18 18341041973723260520", "14848178 5 9943803387313126733", "14950920 106 14851613184684994077", "15081414 286 18340215111062237316", "15183329 4 18342174492327771288", "15188451 53 14634879690786029331", "15604295 49 18124031489417206912", "1601671 61 18410008845150058144", "17780758 139 12324235041036943295", "17870717 6 13110953207545025833", "18393751 57 18187374225264184275", "18927931 339 8790888510331376177", "19377110 9 17022910085589548731", "193927 3 8646772213716296098", "20281389 69 18407758135883292571", "20691028 202 18268716022166945761", "20715895 44 18339919329633684296", "21033648 144 18341615888981454183", "21033648 29 17968102963084197415", "21054139 6 12031796877109868116", "21196832 93 11167358674656993452", "21302155 148 18260832591976893269", "21304253 335 18334582329961604750", "21315764 119 13542198147147103025", "21401589 2 18261115149833631355", "21682296 61 11169906178251697345", "21774942 28 17275109375953004064", "21859007 373 18339635643307784276", "22122407 14 17605286262227605636", "22849339 104 14979372038303064821", "22956985 138 16526963516699911115", "23559900 14 18129942248325022182", "25122255 55 9655570812412478893", "2748736 6 18341322340625015896", "2838139 119 18412255147268389516", "2916195 48 18260831475654323339", "314194 84 10881700012904583267", "3459 39 18341034294537740050", "392239 28 16298397868066072225", "4015057 19 14979387503921355530", "465052 167 10809346620469067730", "5104073 3 18041279876954857691", "57724786 102 18127416648888396099", "636775 72 18050565450869326104", "6431902 208 9223231853575957437", "7808743 9 18409162225523260531", "7970288 3 9150908165219098516", "999808 66 12035713290183126320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47695, 10, -2 }, { 1696, 10, -2 }, { 299, 10, -2 }, { 137, 10, -2 }, { 988, 10, -2 }, { 19, 10, -2 }, { -7, 10, -2 }, { -1404, 10, -2 }, { -153, 10, -2 }, { -172, 10, -2 }, { 77, 10, -2 }, { -1, 10, 0 }, { -37, 10, -2 }, { 83, 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 { 1026577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2657, 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, 9, 31, 39, 21, 19, 49, 48, 17, 43, 3, 11, 53, 47, 25, 38, 35, 32, 46, 20, 41, 50, 28, 8, 37, 22, 7, 51, 13, 10, 36, 44, 45, 42, 40, 23, 16, 30, 34, 27, 15, 24, 52, 18, 14, 33, 5, 12, 6, 29, 26, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.27", "12 0.54", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.57", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.9", "7 0.3", "8 0.27" } }, { 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 13 14 15 16 17 18 rings", "6 19 20 21 22 23 24 rings", "7 3 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }