PC-Compounds ::= { { id { id cid 1088438 }, 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 { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 2, 3, 4, 8, 7, 10, 9, 10, 10, 29, 30, 9, 11, 12, 13, 14, 18, 21, 16, 22, 17, 23, 19, 24, 16, 17, 20, 25, 26, 19, 27, 28, 31, 32, 33 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -2789, 10, -4 }, { 873, 10, -4 }, { -5923, 10, -4 }, { 9925, 10, -4 }, { 24044, 10, -4 }, { 6497, 10, -4 }, { 1865, 10, -3 }, { -16963, 10, -4 }, { 27364, 10, -4 }, { 13555, 10, -4 }, { 19637, 10, -4 }, { -25174, 10, -4 }, { -19449, 10, -4 }, { 3774, 10, -3 }, { -39041, 10, -4 }, { -36326, 10, -4 }, { -30602, 10, -4 }, { 30021, 10, -4 }, { 38923, 10, -4 }, { -50962, 10, -4 }, { 12794, 10, -4 }, { -2323, 10, -3 }, { -12988, 10, -4 }, { 44706, 10, -4 }, { -42811, 10, -4 }, { -32597, 10, -4 }, { 31148, 10, -4 }, { 46885, 10, -4 }, { -1546, 10, -4 }, { 9043, 10, -4 }, { -59057, 10, -4 }, { -48278, 10, -4 }, { -54915, 10, -4 } }, y { { 9569, 10, -4 }, { 1355, 10, -4 }, { 23786, 10, -4 }, { 8168, 10, -4 }, { 13135, 10, -4 }, { 28636, 10, -4 }, { -2391, 10, -4 }, { 2267, 10, -4 }, { 947, 10, -4 }, { 17176, 10, -4 }, { -14216, 10, -4 }, { 10212, 10, -4 }, { -11182, 10, -4 }, { -792, 10, -3 }, { -9091, 10, -4 }, { 4475, 10, -4 }, { -1692, 10, -3 }, { -22924, 10, -4 }, { -19851, 10, -4 }, { -1523, 10, -3 }, { -17047, 10, -4 }, { 20773, 10, -4 }, { -17443, 10, -4 }, { -5626, 10, -4 }, { 10672, 10, -4 }, { -27506, 10, -4 }, { -3229, 10, -3 }, { -26828, 10, -4 }, { 31109, 10, -4 }, { 35427, 10, -4 }, { -7935, 10, -4 }, { -19025, 10, -4 }, { -23513, 10, -4 } }, z { { -13146, 10, -4 }, { -24681, 10, -4 }, { -14783, 10, -4 }, { -2477, 10, -4 }, { 13955, 10, -4 }, { 8673, 10, -4 }, { -1832, 10, -4 }, { -5361, 10, -4 }, { 8499, 10, -4 }, { 7145, 10, -4 }, { -9174, 10, -4 }, { 2393, 10, -4 }, { -7259, 10, -4 }, { 11839, 10, -4 }, { 6724, 10, -4 }, { 8498, 10, -4 }, { -1154, 10, -4 }, { -5714, 10, -4 }, { 4602, 10, -4 }, { 13254, 10, -4 }, { -17053, 10, -4 }, { 3942, 10, -4 }, { -13323, 10, -4 }, { 19839, 10, -4 }, { 14636, 10, -4 }, { -259, 10, -3 }, { -11121, 10, -4 }, { 707, 10, -3 }, { 3018, 10, -4 }, { 15775, 10, -4 }, { 14362, 10, -4 }, { 23163, 10, -4 }, { 7274, 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 "00109BB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 490169, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30569, 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 { "10618630 7 17894348860731893567", "1100329 8 15821012622023644529", "11221954 11 11239124880459054794", "11578080 2 17531235167113179877", "11640471 11 14189280530959498951", "12202030 40 18114166506848853964", "12251169 10 18131631209747985911", "12363563 72 17603864524640520499", "12400797 292 11530746098877874885", "12506688 2 18338797819130631666", "12553582 1 18343018895756569502", "12633257 1 18060421330648741067", "12707595 3 16298386902782197171", "12714826 92 18115867391170590580", "12788726 201 14852427841402409271", "12824470 246 17750508477854538690", "12892183 10 18131350812750031689", "13103583 49 18058180439888412475", "13294875 104 11455903446667379620", "13533116 47 18267307702559197571", "14251764 30 17916322558159801158", "14790565 3 17981600778370818808", "14957384 54 14117503355595121242", "15061688 2 11095874952267768210", "15342816 4 17240480316642839746", "15422964 175 18199467667099135862", "16752209 62 16081354246946671991", "16945 1 18129654326353616669", "17804303 29 18410865326069136367", "1813 80 17603873294773744103", "18186145 218 10591770917073312767", "19862831 5 13767925689226609155", "20361792 2 16950279620128436343", "20388580 30 17022913375407669519", "20559304 39 18265910218557714605", "21065199 12 18343582949627115491", "21731516 1 17313103042509119829", "21756936 100 16770402967147674280", "23382010 3 12108085391131653540", "2748010 2 17055256391002991108", "2838139 119 10231452105082964090", "3082319 5 11746927685906776091", "31174 14 18338791320581375216", "3286 77 18408601474302964083", "3797600 57 16627436776748107019", "5262128 65 13263226706672578370", "7097593 13 18201435938836085475", "8509985 295 17988374697794452097", "8988823 20 18200311169149336759", "960060 61 13551748608599928115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38876, 10, -2 }, { 788, 10, -2 }, { 253, 10, -2 }, { 155, 10, -2 }, { 468, 10, -2 }, { 64, 10, -2 }, { 5, 10, -1 }, { -566, 10, -2 }, { -399, 10, -2 }, { -81, 10, -2 }, { -11, 10, -2 }, { -7, 10, -2 }, { 29, 10, -2 }, { 86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 846471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 213, 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 "2010.05.05" }, value ivec { 1, 3, 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 { "30", "1 1.29", "10 0.27", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.65", "30 0.4", "4 0.32", "5 -0.57", "6 -0.88", "7 -0.15", "8 -0.01", "9 0.23" } }, { 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 { 2, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "5 4 5 7 9 10 rings", "6 7 9 11 14 18 19 rings", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 20, 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 } } }