PC-Compounds ::= { { id { id cid 63257257 }, 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 { f, o, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21 }, aid2 { 20, 11, 6, 6, 11, 12, 24, 10, 14, 32, 33, 9, 11, 22, 23, 10, 13, 15, 14, 16, 17, 25, 19, 18, 26, 20, 27, 18, 28, 29, 21, 30, 21, 31 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 { { 41554, 10, -4 }, { -1345, 10, -4 }, { -23798, 10, -4 }, { -13603, 10, -4 }, { 10519, 10, -4 }, { -221, 10, -2 }, { 3162, 10, -3 }, { -1295, 10, -3 }, { -25914, 10, -4 }, { -30081, 10, -4 }, { -722, 10, -4 }, { 23661, 10, -4 }, { -33901, 10, -4 }, { 33981, 10, -4 }, { -42235, 10, -4 }, { 26219, 10, -4 }, { -46058, 10, -4 }, { -50225, 10, -4 }, { 4686, 10, -3 }, { 39098, 10, -4 }, { 49419, 10, -4 }, { -12734, 10, -4 }, { -121, 10, -2 }, { 9242, 10, -4 }, { -30796, 10, -4 }, { -45616, 10, -4 }, { 18841, 10, -4 }, { -52276, 10, -4 }, { -59689, 10, -4 }, { 54997, 10, -4 }, { 59443, 10, -4 }, { 39284, 10, -4 }, { 22449, 10, -4 } }, y { { -24607, 10, -4 }, { -14431, 10, -4 }, { 25294, 10, -4 }, { 8533, 10, -4 }, { 4811, 10, -4 }, { 13001, 10, -4 }, { 23578, 10, -4 }, { 3393, 10, -4 }, { -949, 10, -4 }, { 3819, 10, -4 }, { -3324, 10, -4 }, { 2073, 10, -4 }, { -995, 10, -3 }, { 11255, 10, -4 }, { -413, 10, -4 }, { -10041, 10, -4 }, { -14181, 10, -4 }, { -9414, 10, -4 }, { 8322, 10, -4 }, { -12975, 10, -4 }, { -3793, 10, -4 }, { 1064, 10, -4 }, { 14313, 10, -4 }, { 13729, 10, -4 }, { -13784, 10, -4 }, { 3216, 10, -4 }, { -17691, 10, -4 }, { -21194, 10, -4 }, { -12711, 10, -4 }, { 15383, 10, -4 }, { -6082, 10, -4 }, { 30068, 10, -4 }, { 26158, 10, -4 } }, z { { -12921, 10, -4 }, { 2282, 10, -4 }, { -10428, 10, -4 }, { -20278, 10, -4 }, { 8638, 10, -4 }, { -12216, 10, -4 }, { 12591, 10, -4 }, { 13621, 10, -4 }, { 7577, 10, -4 }, { -485, 10, -3 }, { 7459, 10, -4 }, { 4158, 10, -4 }, { 1463, 10, -3 }, { 6095, 10, -4 }, { -10227, 10, -4 }, { -2263, 10, -4 }, { 9254, 10, -4 }, { -3174, 10, -4 }, { 1611, 10, -4 }, { -6748, 10, -4 }, { -4811, 10, -4 }, { 2435, 10, -3 }, { 13024, 10, -4 }, { 13309, 10, -4 }, { 24314, 10, -4 }, { -19903, 10, -4 }, { -4175, 10, -4 }, { 14741, 10, -4 }, { -736, 10, -3 }, { 3057, 10, -4 }, { -8305, 10, -4 }, { 13837, 10, -4 }, { 15906, 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 "03C53AA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746164, 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 { 45755, 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 { "10366900 7 17967816063115341066", "10498660 4 17313096428127836269", "11089746 13 14707209946311667182", "12236239 1 16630814321696617179", "12403259 415 18409164433010012648", "12553582 1 15554442985779799976", "12670546 177 18271520983075427926", "128620 24 18413388752156501242", "13167823 11 17131839767430691682", "13551218 46 14692303810933132173", "13631057 29 12902986183002917657", "14251757 17 18410854322378690114", "15848702 151 18341897411149856017", "15961568 22 17532092881278929796", "17349148 13 17561084679293952242", "17357779 13 18187357761973881101", "17844677 252 18130795559336066489", "1813 80 17131844173993576824", "18186145 218 18336268963819236370", "192875 21 14996274829738966109", "19489759 90 17167579392954704778", "200 152 17918275354786145747", "20300324 65 17603867797468825385", "20645477 70 18272940401680483074", "221357 26 18413105039565392700", "23402539 116 17385999615733234387", "23503953 91 12319446697403651834", "235170 7 18335704914359682750", "23557571 272 18041000669588568137", "23559900 14 17676481727163293802", "23596394 208 18335701607308951594", "23598288 3 16557916593569795345", "2838139 119 11531574044995308831", "3268164 11 17531239565480852335", "341906 21 16877935044997522020", "34797466 226 17822584905118337495", "46194498 28 18335145323566617852", "5281201 14 18411142415984464644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39235, 10, -2 }, { 1148, 10, -2 }, { 19, 10, -1 }, { 144, 10, -2 }, { 229, 10, -2 }, { 37, 10, -2 }, { -18, 10, -2 }, { -273, 10, -2 }, { -119, 10, -2 }, { 92, 10, -2 }, { -36, 10, -2 }, { -71, 10, -2 }, { 22, 10, -2 }, { 224, 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 { 843419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2161, 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, 44, 40, 51, 36, 52, 20, 57, 49, 47, 16, 54, 56, 33, 55, 58, 53, 35, 18, 50, 9, 4, 38, 41, 2, 43, 46, 19, 37, 5, 14, 8, 6, 48, 26, 22, 15, 25, 11, 42, 10, 21, 23, 45, 32, 13, 31, 24, 39, 12, 7, 30, 17, 27, 29, 28, 3, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.19", "10 0.13", "11 0.57", "12 0.12", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.52", "5 -0.55", "6 0.91", "7 -0.9", "8 0.2", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "6 12 14 16 19 20 21 rings", "6 9 10 13 15 17 18 rings" } } }, count { heavy-atom 21, 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 3 } } }