PC-Compounds ::= { { id { id cid 12639812 }, 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, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 6, 7, 9, 17, 34, 17, 8, 9, 11, 8, 12, 14, 17, 21, 22, 10, 15, 16, 13, 23, 13, 24, 25, 26, 27, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 14, bottom 17, below 21, parity clockwise, 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 { { 30257, 10, -4 }, { -19655, 10, -4 }, { 34025, 10, -4 }, { 36157, 10, -4 }, { -4884, 10, -4 }, { 18418, 10, -4 }, { 30807, 10, -4 }, { 6922, 10, -4 }, { -172, 10, -2 }, { -26116, 10, -4 }, { -5851, 10, -4 }, { 17778, 10, -4 }, { 5643, 10, -4 }, { 41576, 10, -4 }, { -23295, 10, -4 }, { -37486, 10, -4 }, { 34001, 10, -4 }, { -31846, 10, -4 }, { -46036, 10, -4 }, { -43215, 10, -4 }, { 21203, 10, -4 }, { 7321, 10, -4 }, { -15276, 10, -4 }, { 26698, 10, -4 }, { 5145, 10, -4 }, { 5135, 10, -3 }, { 39417, 10, -4 }, { 42417, 10, -4 }, { -1456, 10, -3 }, { -39911, 10, -4 }, { -29653, 10, -4 }, { -5489, 10, -3 }, { -49872, 10, -4 }, { 36011, 10, -4 } }, y { { 5303, 10, -4 }, { 11237, 10, -4 }, { -30464, 10, -4 }, { -14311, 10, -4 }, { 13596, 10, -4 }, { 11937, 10, -4 }, { -7882, 10, -4 }, { 6649, 10, -4 }, { 7929, 10, -4 }, { -111, 10, -3 }, { 25529, 10, -4 }, { 24022, 10, -4 }, { 30817, 10, -4 }, { -8105, 10, -4 }, { -4796, 10, -4 }, { -6101, 10, -4 }, { -17549, 10, -4 }, { -13469, 10, -4 }, { -14775, 10, -4 }, { -18459, 10, -4 }, { -1085, 10, -3 }, { -2706, 10, -4 }, { 3085, 10, -3 }, { 28184, 10, -4 }, { 40224, 10, -4 }, { -5513, 10, -4 }, { -719, 10, -4 }, { -17963, 10, -4 }, { -1157, 10, -4 }, { -3388, 10, -4 }, { -16343, 10, -4 }, { -18662, 10, -4 }, { -25212, 10, -4 }, { -36683, 10, -4 } }, z { { 106, 10, -4 }, { 21688, 10, -4 }, { 1694, 10, -4 }, { 17496, 10, -4 }, { 3707, 10, -4 }, { -927, 10, -4 }, { -532, 10, -3 }, { 4943, 10, -4 }, { 9991, 10, -4 }, { 2903, 10, -4 }, { -3064, 10, -4 }, { -7865, 10, -4 }, { -8933, 10, -4 }, { -16026, 10, -4 }, { -10252, 10, -4 }, { 9259, 10, -4 }, { 5889, 10, -4 }, { -17051, 10, -4 }, { 2458, 10, -4 }, { -10696, 10, -4 }, { -9732, 10, -4 }, { 10449, 10, -4 }, { -3918, 10, -4 }, { -12466, 10, -4 }, { -14338, 10, -4 }, { -11797, 10, -4 }, { -2382, 10, -3 }, { -20705, 10, -4 }, { -15576, 10, -4 }, { 195, 10, -2 }, { -27293, 10, -4 }, { 7403, 10, -4 }, { -1599, 10, -3 }, { 9016, 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 "00C0DE4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 660037, 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 { 35588, 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 { "10042902 136 17846786242836035110", "10062212 137 18059860605962976807", "11578080 2 18058430123876563417", "12363563 72 18260263023536604978", "12410352 35 18273214209713166159", "12553582 1 18335990791709533010", "12633257 1 14476966709233183311", "12824470 246 18273215300518561617", "13083527 12 18263904658057242936", "13533116 47 18124880316429626847", "13583140 156 15554161459337243784", "13911987 19 17534366684320556364", "13931106 250 18049985715291434660", "14251764 38 11748379110286817014", "14767858 380 18189076303644345228", "14848160 33 18261386780007100163", "15099037 8 18343026600901654585", "15342816 4 18410581677923207814", "15375462 189 17915747681076202233", "15534591 1 10665234747807725425", "15537594 2 18266761124324568162", "17818456 19 18058746706047430473", "1813 80 18412831291250360277", "18186145 218 16951115305211895553", "19141452 34 18125444111599906369", "20291156 8 18341896289873247975", "20626108 58 18340473547718126411", "20645477 70 18043532922171596337", "20671657 53 18261666047639412205", "21452121 199 18334563647260548824", "21731516 1 18337113371664606700", "2255824 54 18192716863173009548", "23114952 82 17313951964254687045", "235170 7 15647351731127709114", "23598288 3 17682135282751555988", "23598291 2 18197522733803217293", "339767 52 18341039736119314182", "46194498 28 17314510533573029623", "5281201 14 17823128085891151125", "7064713 232 17275113795136844675", "7970288 3 18410859841170026950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 868, 10, -2 }, { 311, 10, -2 }, { 154, 10, -2 }, { 194, 10, -2 }, { 78, 10, -2 }, { -14, 10, -2 }, { -792, 10, -2 }, { 91, 10, -2 }, { -216, 10, -2 }, { 46, 10, -2 }, { 27, 10, -2 }, { -24, 10, -2 }, { -147, 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 { 833155, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 10, 13, 16, 19, 5, 18, 6, 11, 7, 14, 20, 15, 8, 4, 12, 2, 3, 9 } } } } }, 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 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 0.09", "6 0.08", "7 0.34", "8 -0.15", "9 0.4" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "6 10 15 16 18 19 20 rings", "6 5 6 8 11 12 13 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }