PC-Compounds ::= { { id { id cid 4727493 }, 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 { n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 16, 32, 4, 16, 17, 5, 16, 5, 7, 12, 13, 19, 10, 11, 9, 14, 15, 20, 21, 14, 22, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 18, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, 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 { { -15424, 10, -4 }, { -37429, 10, -4 }, { -35684, 10, -4 }, { -50032, 10, -4 }, { -48902, 10, -4 }, { 49309, 10, -4 }, { 35126, 10, -4 }, { 8595, 10, -4 }, { -5585, 10, -4 }, { 2823, 10, -3 }, { 28758, 10, -4 }, { 51171, 10, -4 }, { 58941, 10, -4 }, { 14965, 10, -4 }, { 15492, 10, -4 }, { -28861, 10, -4 }, { -34729, 10, -4 }, { -3394, 10, -3 }, { 52455, 10, -4 }, { -709, 10, -3 }, { -7434, 10, -4 }, { 33038, 10, -4 }, { 33935, 10, -4 }, { 49009, 10, -4 }, { 61483, 10, -4 }, { 44541, 10, -4 }, { 579, 10, -2 }, { 69331, 10, -4 }, { 57089, 10, -4 }, { 9694, 10, -4 }, { 10635, 10, -4 }, { -11672, 10, -4 }, { -4278, 10, -3 }, { -25455, 10, -4 }, { -25874, 10, -4 }, { -32033, 10, -4 }, { -43295, 10, -4 } }, y { { 2473, 10, -4 }, { -5493, 10, -4 }, { 15315, 10, -4 }, { -1035, 10, -4 }, { 11696, 10, -4 }, { -3888, 10, -4 }, { 392, 10, -4 }, { 8409, 10, -4 }, { 12699, 10, -4 }, { 6095, 10, -4 }, { -1299, 10, -4 }, { -19045, 10, -4 }, { 3836, 10, -4 }, { 10103, 10, -4 }, { 2709, 10, -4 }, { 4543, 10, -4 }, { -19135, 10, -4 }, { -28374, 10, -4 }, { -1723, 10, -4 }, { 1615, 10, -3 }, { 21501, 10, -4 }, { 7483, 10, -4 }, { -5721, 10, -4 }, { -22096, 10, -4 }, { -2198, 10, -3 }, { -24703, 10, -4 }, { 14644, 10, -4 }, { 1132, 10, -4 }, { 1696, 10, -4 }, { 14513, 10, -4 }, { 1316, 10, -4 }, { -672, 10, -3 }, { -22378, 10, -4 }, { -19449, 10, -4 }, { -25363, 10, -4 }, { -38655, 10, -4 }, { -28255, 10, -4 } }, z { { -123, 10, -4 }, { -2834, 10, -4 }, { 302, 10, -3 }, { -1868, 10, -4 }, { 1719, 10, -4 }, { -3652, 10, -4 }, { -195, 10, -3 }, { 1237, 10, -4 }, { 2942, 10, -4 }, { -1265, 10, -3 }, { 10344, 10, -4 }, { -1622, 10, -4 }, { 5561, 10, -4 }, { -11056, 10, -4 }, { 11937, 10, -4 }, { 163, 10, -4 }, { -6601, 10, -4 }, { 5432, 10, -4 }, { -13954, 10, -4 }, { 13258, 10, -4 }, { -3361, 10, -4 }, { -22296, 10, -4 }, { 18811, 10, -4 }, { 8674, 10, -4 }, { -3871, 10, -4 }, { -8261, 10, -4 }, { 409, 10, -3 }, { 3383, 10, -4 }, { 16142, 10, -4 }, { -19476, 10, -4 }, { 2156, 10, -3 }, { -231, 10, -3 }, { -13296, 10, -4 }, { -124, 10, -2 }, { 12199, 10, -4 }, { 2207, 10, -4 }, { 11125, 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 "004822C500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 312659, 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 { 25371, 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 { "10616163 171 18409450314686725675", "11045977 3 17846775235124654360", "11287383 113 18272367599066615384", "11405975 8 18273218629202833097", "11796584 16 18272373031957755566", "12236239 1 18114183020850751584", "12507557 5 12391509785163609379", "12555020 224 18410002244265424519", "12596602 18 12823286897083574182", "12616971 3 17458348550203161004", "12916748 109 9151168779138413972", "13167823 11 18334296487019088166", "14252887 29 15482398577718797244", "14386348 63 17418097623964191773", "15209294 21 11240007749656731826", "15537594 2 17676485029977320339", "15788980 27 18334299764131869488", "17834072 33 18335704974816382804", "18186145 218 16009030630623282984", "18915474 69 18260550073233114286", "200 152 17385723582337799212", "20279233 1 16988567909353098613", "20645477 70 16878235207730235480", "20681677 155 18408603639193159313", "220451 1 18410583864135381660", "221490 88 18265057022903327200", "22485316 2 18341894086903139104", "23402539 116 17385721391893746924", "23402655 69 16877933910936258445", "23557571 272 17988083292479332456", "23559900 14 18342730853606331168", "26918003 58 16988561303513964673", "29717793 49 18261110755349001021", "3004659 81 18337675218344455630", "351380 3 17967250883978986226", "4214541 1 18412262830996640929", "4340502 62 18202272603630875250", "465052 167 17274823537347178750", "4921388 177 17386013922332789563", "5104073 3 18201159943963423113", "559249 180 18410290273019252695", "633830 44 16588029038583738029", "67856867 119 18263364857835473116", "7062679 117 18409731789699716454", "7495541 125 17989202685900624680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34553, 10, -2 }, { 1306, 10, -2 }, { 195, 10, -2 }, { 1, 10, 0 }, { 136, 10, -2 }, { 155, 10, -2 }, { 3, 10, -2 }, { 338, 10, -2 }, { 0, 10, 0 }, { -201, 10, -2 }, { -5, 10, -2 }, { 64, 10, -2 }, { -6, 10, -2 }, { -15, 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 { 712769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1973, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 2, 35, 62, 68, 58, 17, 54, 26, 69, 25, 65, 50, 70, 60, 56, 40, 16, 61, 28, 39, 15, 8, 55, 63, 53, 9, 47, 66, 48, 27, 31, 44, 23, 57, 34, 72, 12, 59, 4, 7, 1, 21, 30, 11, 32, 49, 18, 29, 20, 46, 33, 71, 24, 64, 42, 36, 43, 38, 3, 41, 10, 22, 5, 67, 51, 19, 52, 13, 6, 14, 45, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.85", "10 -0.15", "11 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 0.26", "2 0.31", "22 0.15", "23 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.4", "4 -0.42", "6 0.14", "7 -0.14", "8 -0.14", "9 0.51" } }, { 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 { 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 { "5", "1 1 donor", "3 6 12 13 hydrophobe", "4 1 2 3 16 cation", "5 2 3 4 5 16 rings", "6 7 8 10 11 14 15 rings" } } }, count { heavy-atom 18, 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 } } }