PC-Compound ::= { id { id cid 54738 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 19, 34, 19, 7, 13, 9, 13, 30, 14, 17, 8, 9, 10, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 14, 15, 16, 19, 18, 31, 18, 32, 33 }, order { double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 10, 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 }, conformers { { x { { -29648, 10, -4 }, { 11312, 10, -4 }, { 12621, 10, -4 }, { -8082, 10, -4 }, { -722, 10, -3 }, { 19401, 10, -4 }, { -22035, 10, -4 }, { -3019, 10, -3 }, { -20584, 10, -4 }, { -27819, 10, -4 }, { -23625, 10, -4 }, { -31913, 10, -4 }, { -625, 10, -4 }, { 13765, 10, -4 }, { 2111, 10, -3 }, { 34922, 10, -4 }, { 3285, 10, -3 }, { 40983, 10, -4 }, { 14779, 10, -4 }, { -40182, 10, -4 }, { -38504, 10, -4 }, { -26402, 10, -4 }, { -22873, 10, -4 }, { -13787, 10, -4 }, { -29851, 10, -4 }, { -22568, 10, -4 }, { -22315, 10, -4 }, { -37031, 10, -4 }, { -38082, 10, -4 }, { -2999, 10, -4 }, { 41058, 10, -4 }, { 37085, 10, -4 }, { 51731, 10, -4 }, { 701, 10, -3 } }, y { { 23778, 10, -4 }, { -24698, 10, -4 }, { -24084, 10, -4 }, { -4434, 10, -4 }, { 17885, 10, -4 }, { 18184, 10, -4 }, { 617, 10, -4 }, { -5396, 10, -4 }, { 15606, 10, -4 }, { -2789, 10, -4 }, { -2483, 10, -4 }, { -20457, 10, -4 }, { 6045, 10, -4 }, { 5984, 10, -4 }, { -5814, 10, -4 }, { -5044, 10, -4 }, { 18538, 10, -4 }, { 7327, 10, -4 }, { -18766, 10, -4 }, { -842, 10, -4 }, { -426, 10, -4 }, { -13327, 10, -4 }, { 304, 10, -3 }, { -7187, 10, -4 }, { -647, 10, -3 }, { 8243, 10, -4 }, { -25623, 10, -4 }, { -24838, 10, -4 }, { -2276, 10, -3 }, { 27002, 10, -4 }, { -14006, 10, -4 }, { 28421, 10, -4 }, { 8168, 10, -4 }, { -33397, 10, -4 } }, z { { 2477, 10, -4 }, { -9039, 10, -4 }, { 13645, 10, -4 }, { 3357, 10, -4 }, { 947, 10, -4 }, { -1639, 10, -4 }, { 4154, 10, -4 }, { -7217, 10, -4 }, { 2454, 10, -4 }, { 17825, 10, -4 }, { -20709, 10, -4 }, { -5262, 10, -4 }, { 1548, 10, -4 }, { 193, 10, -4 }, { 74, 10, -3 }, { -665, 10, -4 }, { -2964, 10, -4 }, { -2554, 10, -4 }, { 271, 10, -3 }, { -7361, 10, -4 }, { 18344, 10, -4 }, { 20443, 10, -4 }, { 25694, 10, -4 }, { -21695, 10, -4 }, { -28806, 10, -4 }, { -22599, 10, -4 }, { -4204, 10, -4 }, { -13909, 10, -4 }, { 3477, 10, -4 }, { -404, 10, -4 }, { -304, 10, -4 }, { -4416, 10, -4 }, { -3672, 10, -4 }, { -7604, 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 "0000D5D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583135, 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 { 45729, 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 { "10062212 137 18338509751415889202", "10616163 171 18341895199157491079", "10967382 1 18193841435866372800", "121448 382 18267574896152223562", "12553582 1 18128239272606855215", "12788726 201 18130496449940777137", "13032168 30 18128539460212554291", "13140716 1 18049167966365975736", "13224815 77 18341608248134167384", "14178342 30 18267569239648451648", "15309172 13 18337962293288152722", "15852999 172 16660637470777972899", "16752209 62 17346016919234726253", "16945 1 18408323297987587810", "18186145 218 18059586810197893848", "18981168 100 13914009991243421013", "19422 9 17989215870838033566", "19433438 48 18201720647722814130", "200 152 18340197587700801037", "20645477 70 18410852127460562639", "21160774 45 18122058968785573847", "21501502 16 18337667508049627041", "21524375 3 18337953506249360058", "21634736 98 18126561460553566102", "2334 1 18337958986353751920", "23402539 116 18342174462880087516", "23419403 2 16737783789993271745", "23493267 7 14476422403511169898", "23559900 14 18128814136910175694", "2748010 2 16250249888291126230", "2871803 45 18339073895301809431", "34934 24 18267583511608868296", "4409770 3 14019807779260261757", "633830 44 18336838524059856396", "7364860 26 18196939872797558450", "74978 22 18267020548944170119", "7832392 63 18196655094711818632", "81228 2 17401202773511201162", "90525 40 18060419092791087847", "9709674 26 18337679611420649347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35846, 10, -2 }, { 646, 10, -2 }, { 25, 10, -1 }, { 121, 10, -2 }, { 214, 10, -2 }, { 4, 10, -1 }, { 11, 10, -2 }, { -72, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { -12, 10, -2 }, { -11, 10, -1 }, { 36, 10, -2 }, { -63, 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 { 77341, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 198, 10, 0 } } } } }, 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, 13, 25, 7, 24, 18, 5, 14, 23, 11, 19, 27, 20, 2, 10, 26, 21, 8, 12, 15, 17, 22, 9, 16, 6, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.57", "13 0.42", "14 0.4", "15 0.09", "16 -0.15", "17 0.16", "18 -0.15", "19 0.63", "2 -0.65", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.7", "5 -0.49", "6 -0.62", "7 0.31", "9 0.57" } }, { 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 { 34, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "3 2 3 19 anion", "3 8 11 12 hydrophobe", "5 4 5 7 9 13 rings", "6 6 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 3 } }