PC-Compound ::= { id { id cid 51361203 }, 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 }, element { br, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 7, 30, 14, 8, 10, 26, 8, 11, 9, 14, 27, 8, 9, 23, 24, 25, 11, 12, 13, 15, 28, 16, 29, 17, 16, 31, 32, 18, 19, 20, 33, 21, 34, 22, 35, 22, 36 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 23, 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 }, conformers { { x { { -62023, 10, -4 }, { 11777, 10, -4 }, { -2144, 10, -4 }, { 30345, 10, -4 }, { 15484, 10, -4 }, { -749, 10, -3 }, { 15895, 10, -4 }, { 20292, 10, -4 }, { 4136, 10, -4 }, { 32141, 10, -4 }, { 2275, 10, -3 }, { 40908, 10, -4 }, { 21914, 10, -4 }, { -9694, 10, -4 }, { 39939, 10, -4 }, { 30618, 10, -4 }, { -22303, 10, -4 }, { -28245, 10, -4 }, { -282, 10, -2 }, { -40084, 10, -4 }, { -40038, 10, -4 }, { -45981, 10, -4 }, { 24267, 10, -4 }, { 7147, 10, -4 }, { 1058, 10, -4 }, { 35536, 10, -4 }, { -14406, 10, -4 }, { 48133, 10, -4 }, { 14703, 10, -4 }, { 9276, 10, -4 }, { 4657, 10, -3 }, { 30101, 10, -4 }, { -23826, 10, -4 }, { -23737, 10, -4 }, { -44592, 10, -4 }, { -4447, 10, -3 } }, y { { -18662, 10, -4 }, { 30923, 10, -4 }, { 3559, 10, -4 }, { 867, 10, -3 }, { 3246, 10, -4 }, { 21833, 10, -4 }, { 27055, 10, -4 }, { 12978, 10, -4 }, { 29702, 10, -4 }, { -4735, 10, -4 }, { -7881, 10, -4 }, { -14092, 10, -4 }, { -211, 10, -2 }, { 922, 10, -3 }, { -272, 10, -2 }, { -30663, 10, -4 }, { 2501, 10, -4 }, { -6879, 10, -4 }, { 557, 10, -3 }, { -13188, 10, -4 }, { -738, 10, -4 }, { -10118, 10, -4 }, { 33599, 10, -4 }, { 27639, 10, -4 }, { 40195, 10, -4 }, { 14326, 10, -4 }, { 26174, 10, -4 }, { -1138, 10, -3 }, { -2389, 10, -3 }, { 40314, 10, -4 }, { -34832, 10, -4 }, { -40935, 10, -4 }, { -9374, 10, -4 }, { 12562, 10, -4 }, { -20466, 10, -4 }, { 1712, 10, -4 } }, z { { 7869, 10, -4 }, { 16069, 10, -4 }, { -16874, 10, -4 }, { -5361, 10, -4 }, { 10252, 10, -4 }, { -3627, 10, -4 }, { 2829, 10, -4 }, { 2844, 10, -4 }, { -6799, 10, -4 }, { -3096, 10, -4 }, { 6688, 10, -4 }, { -8598, 10, -4 }, { 11378, 10, -4 }, { -9013, 10, -4 }, { -3812, 10, -4 }, { 5999, 10, -4 }, { -4945, 10, -4 }, { -13387, 10, -4 }, { 7318, 10, -4 }, { -9569, 10, -4 }, { 11138, 10, -4 }, { 2695, 10, -4 }, { 123, 10, -4 }, { -17133, 10, -4 }, { -6141, 10, -4 }, { -11946, 10, -4 }, { 2387, 10, -4 }, { -16211, 10, -4 }, { 18994, 10, -4 }, { 15707, 10, -4 }, { -781, 10, -3 }, { 9517, 10, -4 }, { -22998, 10, -4 }, { 14326, 10, -4 }, { -16267, 10, -4 }, { 20756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB5B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 419499, 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 { 50854, 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 { "10928967 22 18339641148713118111", "11140007 195 16630259029859795340", "114674 6 18261106430327658971", "11578080 2 17915717826548318120", "12107183 9 18198073478234823297", "12403259 327 15051728690032948439", "12506688 2 18408602543834028192", "12553582 1 18339353080971533774", "12633257 1 16559031606140905699", "12778500 126 18271825522822746473", "13103583 49 18128271012272312851", "13533116 47 18340209717237304979", "13583140 156 18198614618349661189", "13911852 28 18339080385224695167", "14251731 5 18337671914649350839", "14251764 30 18270132192605678622", "14341114 176 18202290220890507867", "14767858 380 18189354454253272966", "14863182 85 18118683455472587468", "15142526 21 16980105204630744769", "15635459 17 17967810600186082715", "15664445 248 16805603706649931181", "17818456 19 18130797716132608593", "1813 80 18341626883833656773", "20291156 8 18339641131579642996", "20645477 70 18042400399667828269", "20715895 44 9943538370994407927", "21521721 280 18195251242292603632", "21731516 1 18339350864826112876", "2255824 54 18265331905190108684", "22950370 63 18338808805440833414", "23379529 103 18054234224306638678", "23466295 7 17549551704051022806", "235170 7 16370729201227763998", "23559900 14 18261108625799465801", "3117164 225 18340496591098611801", "31174 14 18339916103838983965", "3421961 26 18410854390802780441", "345986 75 18131915944852710321", "3737641 26 18409735036568463238", "46194498 28 17168429393074140911", "465052 167 18343310270796700623", "5309563 4 18409167671473687659", "5486654 36 18338524023655504499", "57527585 21 15577852615122609686", "7097593 13 18201433726986021853", "7970288 3 18338235946998691787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43201, 10, -2 }, { 1031, 10, -2 }, { 355, 10, -2 }, { 132, 10, -2 }, { 1245, 10, -2 }, { 92, 10, -2 }, { 4, 10, -2 }, { -955, 10, -2 }, { -95, 10, -2 }, { -352, 10, -2 }, { -65, 10, -2 }, { 33, 10, -2 }, { 1, 10, -1 }, { 37, 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 { 927645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2439, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 16, 37, 26, 28, 21, 22, 32, 29, 30, 34, 20, 10, 7, 3, 33, 12, 23, 14, 27, 18, 25, 9, 36, 17, 11, 5, 8, 15, 31, 35, 19, 24, 13, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.11", "10 -0.15", "11 0.23", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.11", "26 0.27", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.03", "5 -0.57", "6 -0.73", "7 0.46", "8 0.01", "9 0.3" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 6 donor", "3 4 5 8 cation", "5 4 5 8 10 11 rings", "6 10 11 12 13 15 16 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }