PC-Compounds ::= { { id { id cid 65514078 }, 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 }, element { br, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 17, 16, 21, 11, 8, 11, 23, 9, 12, 26, 9, 19, 10, 11, 13, 14, 15, 10, 22, 20, 24, 25, 19, 29, 17, 27, 18, 28, 17, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 34, 35, 36, 37 }, conformers { { x { { 42557, 10, -4 }, { 59586, 10, -4 }, { -4542, 10, -4 }, { 5376, 10, -4 }, { -53726, 10, -4 }, { -44078, 10, -4 }, { -18747, 10, -4 }, { 18992, 10, -4 }, { -42338, 10, -4 }, { -30013, 10, -4 }, { -5275, 10, -4 }, { -5287, 10, -3 }, { -20132, 10, -4 }, { 23364, 10, -4 }, { 28234, 10, -4 }, { 46221, 10, -4 }, { 36978, 10, -4 }, { 41848, 10, -4 }, { -32898, 10, -4 }, { -66717, 10, -4 }, { 68181, 10, -4 }, { -28775, 10, -4 }, { 3205, 10, -4 }, { -46833, 10, -4 }, { -4839, 10, -3 }, { -62674, 10, -4 }, { 16683, 10, -4 }, { 2496, 10, -3 }, { -11821, 10, -4 }, { 48389, 10, -4 }, { -34531, 10, -4 }, { -73112, 10, -4 }, { -71597, 10, -4 }, { -66123, 10, -4 }, { 66269, 10, -4 }, { 67792, 10, -4 }, { 78422, 10, -4 } }, y { { 2869, 10, -3 }, { 4073, 10, -4 }, { 12516, 10, -4 }, { -7664, 10, -4 }, { 4045, 10, -4 }, { -17302, 10, -4 }, { -5501, 10, -4 }, { -4629, 10, -4 }, { -403, 10, -3 }, { 2296, 10, -4 }, { 767, 10, -4 }, { 18128, 10, -4 }, { -19191, 10, -4 }, { 8165, 10, -4 }, { -14394, 10, -4 }, { 1426, 10, -4 }, { 11193, 10, -4 }, { -11368, 10, -4 }, { -24556, 10, -4 }, { 23944, 10, -4 }, { -6608, 10, -4 }, { 12942, 10, -4 }, { -17118, 10, -4 }, { 20395, 10, -4 }, { 23133, 10, -4 }, { -713, 10, -4 }, { 16134, 10, -4 }, { -24404, 10, -4 }, { -25779, 10, -4 }, { -19484, 10, -4 }, { -35166, 10, -4 }, { 22144, 10, -4 }, { 19446, 10, -4 }, { 34752, 10, -4 }, { -9772, 10, -4 }, { -14943, 10, -4 }, { -2736, 10, -4 } }, z { { -7018, 10, -4 }, { 178, 10, -3 }, { -6318, 10, -4 }, { 558, 10, -4 }, { 2608, 10, -4 }, { -1726, 10, -4 }, { -2476, 10, -4 }, { 827, 10, -4 }, { 174, 10, -4 }, { -1, 10, -2 }, { -2877, 10, -4 }, { 4724, 10, -4 }, { -4478, 10, -4 }, { -2607, 10, -4 }, { 4539, 10, -4 }, { 1381, 10, -4 }, { -2329, 10, -4 }, { 4814, 10, -4 }, { -4009, 10, -4 }, { 6828, 10, -4 }, { 5704, 10, -4 }, { 1514, 10, -4 }, { 3586, 10, -4 }, { 13591, 10, -4 }, { -3942, 10, -4 }, { 2792, 10, -4 }, { -5555, 10, -4 }, { 7239, 10, -4 }, { -6714, 10, -4 }, { 7802, 10, -4 }, { -559, 10, -3 }, { -188, 10, -3 }, { 15543, 10, -4 }, { 8451, 10, -4 }, { 16016, 10, -4 }, { -1394, 10, -4 }, { 5451, 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 "03E7AA5E00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76549, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40595, 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 { "10595046 47 18265894842205601230", "10906281 52 18041574610780226150", "11089746 13 17846208968945128193", "11315181 36 18335418010718350495", "11405975 8 18408320012195175122", "117890 112 18273214171068737161", "12107183 9 18194116322326445475", "12236239 1 18412543236800600138", "12616971 3 18040998466291431452", "12788726 201 17560242401657370145", "13073987 5 18264490761466888401", "13167372 99 18410857659521098360", "13167823 11 18337388343945078942", "13785724 45 17834957469233284770", "14251764 18 18409167701875354339", "14790565 3 18338239370028461101", "15048467 5 18343301435927289553", "15196674 1 18336545040132818870", "17844677 252 18338242677269375465", "19489759 90 17489586762422916235", "200 152 18411978100661514858", "20281389 69 18410857668295668825", "20621476 66 18271249331364175905", "20681677 155 18409728460915894331", "21033648 29 17560498673961030050", "21065198 48 18337109067869882431", "21130935 74 18411131455608344458", "21150785 3 12031778167467182152", "21267235 1 18335143124327194254", "21315763 28 18410572911858169451", "21421861 104 17969775294305550018", "21709351 56 18334848450952614494", "220451 1 17894629245314672282", "23081809 10 18261393394625624646", "23402539 116 18411412938625823942", "23503953 91 18411411808822448378", "23522609 53 17969244316204815724", "23559900 14 18201996616704477522", "268830 7 18187074083436094493", "300161 21 18201716241044222155", "335352 9 18410011031393653924", "34797466 226 17345205586511021676", "350125 39 18407759231775653908", "3545911 37 18412824677159142034", "4073 2 18041565840262050306", "4214541 1 18411135852984175463", "5104073 3 18188205506792245136", "542803 24 17603585248845372878", "559249 180 18412259540967445639", "59755656 520 17240204330766358643", "6327066 14 18267299838737913549", "6328613 192 18411983572233916473", "67856867 119 18338231691307716608", "7226269 152 17917712358216072281", "77779 3 18410292553188028854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41143, 10, -2 }, { 1659, 10, -2 }, { 26, 10, -1 }, { 76, 10, -2 }, { 176, 10, -2 }, { 97, 10, -2 }, { 0, 10, 0 }, { 606, 10, -2 }, { -339, 10, -2 }, { 159, 10, -2 }, { 25, 10, -2 }, { -6, 10, -2 }, { 11, 10, -2 }, { -205, 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 { 854931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2395, 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 { 4, 29, 2, 33, 25, 34, 28, 20, 18, 35, 31, 6, 24, 37, 3, 8, 38, 9, 23, 19, 39, 22, 7, 15, 41, 30, 17, 32, 27, 16, 11, 36, 10, 5, 26, 1, 12, 14, 21, 13, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 0.54", "12 0.37", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.11", "18 -0.15", "19 0.16", "2 -0.36", "21 0.28", "22 0.15", "23 0.37", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.55", "5 -0.87", "6 -0.62", "7 0.09", "8 0.12", "9 0.41" } }, { 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 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 5 6 9 cation", "6 6 7 9 10 13 19 rings", "6 8 14 15 16 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 4 } } }