PC-Compounds ::= { { id { id cid 58382085 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 20, 7, 8, 11, 10, 15, 25, 9, 11, 10, 13, 18, 19, 9, 13, 10, 14, 12, 22, 16, 17, 23, 15, 24, 26, 18, 27, 19, 28, 20, 29, 21, 30, 31, 32 }, order { double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -37099, 10, -4 }, { 21487, 10, -4 }, { 45621, 10, -4 }, { 5142, 10, -4 }, { 21863, 10, -4 }, { -40955, 10, -4 }, { 10025, 10, -4 }, { 33564, 10, -4 }, { 31, 10, -4 }, { 32835, 10, -4 }, { 18117, 10, -4 }, { -1384, 10, -3 }, { 10655, 10, -4 }, { 46788, 10, -4 }, { 54145, 10, -4 }, { -20882, 10, -4 }, { -2034, 10, -3 }, { -343, 10, -2 }, { -33782, 10, -4 }, { -42148, 10, -4 }, { -56924, 10, -4 }, { 25304, 10, -4 }, { 1354, 10, -4 }, { 50714, 10, -4 }, { 48411, 10, -4 }, { 64725, 10, -4 }, { -15997, 10, -4 }, { -15191, 10, -4 }, { -39312, 10, -4 }, { -58037, 10, -4 }, { -62391, 10, -4 }, { -61074, 10, -4 } }, y { { 2272, 10, -3 }, { -7877, 10, -4 }, { 15928, 10, -4 }, { -21894, 10, -4 }, { 17401, 10, -4 }, { -6179, 10, -4 }, { -2041, 10, -4 }, { -1063, 10, -4 }, { -10933, 10, -4 }, { 11066, 10, -4 }, { -19725, 10, -4 }, { -9319, 10, -4 }, { 10802, 10, -4 }, { -3814, 10, -4 }, { 6975, 10, -4 }, { 1587, 10, -4 }, { -18657, 10, -4 }, { 2689, 10, -4 }, { -16649, 10, -4 }, { 13881, 10, -4 }, { 15103, 10, -4 }, { -26324, 10, -4 }, { 15237, 10, -4 }, { -12426, 10, -4 }, { 24683, 10, -4 }, { 912, 10, -3 }, { 8955, 10, -4 }, { -27293, 10, -4 }, { -2364, 10, -3 }, { 15961, 10, -4 }, { 6419, 10, -4 }, { 24099, 10, -4 } }, z { { -12714, 10, -4 }, { -3787, 10, -4 }, { 4996, 10, -4 }, { -8611, 10, -4 }, { 9607, 10, -4 }, { 716, 10, -3 }, { 1162, 10, -4 }, { -2102, 10, -4 }, { -1961, 10, -4 }, { 447, 10, -3 }, { -9543, 10, -4 }, { 113, 10, -3 }, { 7898, 10, -4 }, { -5698, 10, -4 }, { -1143, 10, -4 }, { -3852, 10, -4 }, { 9125, 10, -4 }, { -575, 10, -4 }, { 11821, 10, -4 }, { -5494, 10, -4 }, { -189, 10, -3 }, { -14206, 10, -4 }, { 11801, 10, -4 }, { -10914, 10, -4 }, { 9204, 10, -4 }, { -1708, 10, -4 }, { -10162, 10, -4 }, { 13211, 10, -4 }, { 18007, 10, -4 }, { 895, 10, -3 }, { -5657, 10, -4 }, { -6532, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037AD70500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510668, 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 { 50961, 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 { "10319926 262 18187639211407706698", "10608611 8 18410293610092647627", "10646746 165 18260831487990546878", "11471102 20 18131353003468123822", "11543360 7 12967131648670617594", "11595378 159 16660637410885787837", "12077114 3 18335983146604397115", "12236239 1 15430036586666001731", "12403259 118 18189893287374593100", "12403259 226 17983011451429870451", "12403259 415 18272370931417788304", "12596602 18 15502668112941721181", "12730499 353 18341336608980944871", "13402501 40 18410290298699729917", "13464514 151 18340205168049027025", "13675066 3 18340771558767176562", "14178342 30 17530692026007784963", "15196674 1 18341895220737484586", "15219456 202 18411423907877462603", "15375358 24 18410856546971282463", "1601671 61 18408887334863465356", "17980427 23 17895199951915480535", "1813 80 14056998278886020866", "18186145 218 17703235125847581562", "18915476 22 18059867112363995239", "19784866 9 18334853901377116594", "19862831 5 16056875845025538775", "200 152 16917351424287742585", "20645477 56 18333735689508803419", "20645477 70 17846221003596544398", "21033648 29 18270954751877788600", "21279426 13 18339366254105592718", "21709351 56 18272650190048767572", "221357 26 18059287661341492013", "22289505 5 18201435814182060532", "231179 274 18413390938600946326", "23402539 116 18259981599951899743", "23402655 69 17988640774806867421", "23493267 7 18260543441750823138", "23557571 272 18261402169375860811", "23559900 14 18261681359440961494", "25 1 18343861099982809398", "335352 9 18343584023928264598", "350125 39 17842279447521088251", "3545911 37 18410015416518436877", "4072396 5 18272076159844944754", "495365 180 18059560374072715979", "5104073 3 18260835847883824931", "633830 44 18188204407634168038", "7808743 9 18040715844696044573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4014, 10, -1 }, { 1126, 10, -2 }, { 223, 10, -2 }, { 1, 10, 0 }, { 52, 10, -2 }, { 14, 10, -2 }, { 3, 10, -2 }, { -588, 10, -2 }, { -53, 10, -2 }, { 111, 10, -2 }, { -13, 10, -2 }, { 31, 10, -2 }, { 7, 10, -2 }, { 196, 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 { 912033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2093, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 13, 4, 15, 2, 3, 11, 8, 6, 14, 12, 5, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.03", "11 0.04", "12 0.05", "13 0.47", "14 -0.15", "15 -0.3", "16 -0.15", "17 -0.15", "18 0.4", "19 0.16", "2 0.38", "20 0.42", "21 0.06", "22 0.15", "23 0.06", "24 0.15", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.03", "4 -0.57", "5 -0.58", "6 -0.62", "7 -0.24", "8 -0.08", "9 0.17" } }, { 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 { 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 { "10", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "3 2 4 11 cation", "5 2 4 7 9 11 rings", "5 3 8 10 14 15 rings", "6 2 5 7 8 10 13 rings", "6 6 12 16 17 18 19 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 2 } } }