PC-Compounds ::= { { id { id cid 44397757 }, 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, 38, 39 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 9, 30, 10, 31, 11, 32, 14, 34, 7, 13, 15, 8, 16, 10, 11, 23, 13, 24, 12, 25, 14, 27, 26, 28, 29, 16, 33, 17, 18, 19, 20, 35, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 9, bottom 12, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 10, below 26, parity any, 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, 35, 36, 37, 38, 39 }, conformers { { x { { -1871, 10, -3 }, { -41933, 10, -4 }, { -15075, 10, -4 }, { -53682, 10, -4 }, { -28793, 10, -4 }, { 62, 10, -4 }, { 5651, 10, -4 }, { 18827, 10, -4 }, { -36036, 10, -4 }, { -20863, 10, -4 }, { -3957, 10, -3 }, { -32876, 10, -4 }, { -15016, 10, -4 }, { -35326, 10, -4 }, { 9477, 10, -4 }, { 21336, 10, -4 }, { 34363, 10, -4 }, { 36429, 10, -4 }, { 45022, 10, -4 }, { 49154, 10, -4 }, { 57748, 10, -4 }, { 59812, 10, -4 }, { -40197, 10, -4 }, { -18286, 10, -4 }, { -36099, 10, -4 }, { -1861, 10, -3 }, { -3665, 10, -3 }, { -31108, 10, -4 }, { -45998, 10, -4 }, { -39675, 10, -4 }, { -18812, 10, -4 }, { -57543, 10, -4 }, { 6947, 10, -4 }, { -30446, 10, -4 }, { 28366, 10, -4 }, { 43638, 10, -4 }, { 50772, 10, -4 }, { 66048, 10, -4 }, { 69721, 10, -4 } }, y { { -7951, 10, -4 }, { 18576, 10, -4 }, { 10693, 10, -4 }, { -3945, 10, -4 }, { -31518, 10, -4 }, { 7051, 10, -4 }, { 16498, 10, -4 }, { 15203, 10, -4 }, { 12656, 10, -4 }, { 14503, 10, -4 }, { -226, 10, -3 }, { -10015, 10, -4 }, { 5792, 10, -4 }, { -25024, 10, -4 }, { -536, 10, -4 }, { 4815, 10, -4 }, { 31, 10, -3 }, { -5442, 10, -4 }, { 1662, 10, -4 }, { -9842, 10, -4 }, { -2737, 10, -4 }, { -8491, 10, -4 }, { 17748, 10, -4 }, { 25003, 10, -4 }, { -6275, 10, -4 }, { 9121, 10, -4 }, { -6725, 10, -4 }, { -28943, 10, -4 }, { -27398, 10, -4 }, { 28035, 10, -4 }, { 16494, 10, -4 }, { 1113, 10, -4 }, { -8686, 10, -4 }, { -4105, 10, -3 }, { -6541, 10, -4 }, { 6083, 10, -4 }, { -14299, 10, -4 }, { -1692, 10, -4 }, { -11914, 10, -4 } }, z { { 3198, 10, -4 }, { 4355, 10, -4 }, { -18834, 10, -4 }, { -731, 10, -3 }, { 13089, 10, -4 }, { 5946, 10, -4 }, { 13684, 10, -4 }, { 12592, 10, -4 }, { -7214, 10, -4 }, { -6358, 10, -4 }, { -7892, 10, -4 }, { 3518, 10, -4 }, { 4946, 10, -4 }, { 2335, 10, -4 }, { -3, 10, -2 }, { 4064, 10, -4 }, { 341, 10, -4 }, { -12197, 10, -4 }, { 9235, 10, -4 }, { -15841, 10, -4 }, { 5591, 10, -4 }, { -6948, 10, -4 }, { -15985, 10, -4 }, { -4535, 10, -4 }, { -17498, 10, -4 }, { 14776, 10, -4 }, { 13292, 10, -4 }, { -6982, 10, -4 }, { 2758, 10, -4 }, { 4282, 10, -4 }, { -25685, 10, -4 }, { -14663, 10, -4 }, { -694, 10, -3 }, { 12116, 10, -4 }, { -19407, 10, -4 }, { 19073, 10, -4 }, { -25613, 10, -4 }, { 12517, 10, -4 }, { -9786, 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 "02A574BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546728, 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 { 60914, 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 { "10803635 8 18187922850467548799", "11128504 68 16732706064654056196", "11796584 16 18335983082697144914", "12236239 1 16225762999815244685", "12403259 118 10159693573886112178", "12596602 18 14692563347053585110", "12616971 3 16443063885597114558", "12623949 98 17696490841497779111", "12670546 177 18260274057655754764", "12788726 201 17773034142355242041", "12892183 10 11815625172236277404", "13402501 40 18343304781475269759", "13544592 145 18411694422387433553", "13544653 18 17346601855131198496", "13675066 3 17775278374631599888", "13685833 64 17846778516041935431", "14251751 18 18336830887481520158", "14251764 30 17098357573061202827", "14386348 63 18131350804376394038", "14617045 38 18335141981802720147", "14849402 71 13757486982975978242", "14910302 57 18188489060839452278", "15788980 27 17775563126710477396", "17844677 252 17561647654922258032", "17870717 6 18409173198874622991", "193927 3 17917161550034605612", "200 152 16988839462654668432", "20325693 3 18040718056677535109", "20374829 77 18408881862531570883", "20645477 70 17704067391888764068", "20681677 155 18338235968710028393", "20693207 138 18337667611160704956", "20871999 31 18260554428583068872", "21033650 10 17606417449455084492", "21065201 7 18335692854191528104", "21623969 137 17561365089261068678", "221490 88 18269557298553129720", "22849339 104 18260559951816994963", "23175994 123 18060419127140627313", "23402539 116 16515402963059275916", "23557571 272 18410853235768165084", "23559900 14 18337101384131555625", "239999 70 18202281403918501258", "25122255 55 18200884976669813262", "26918003 58 18202281377726665448", "2838139 119 16009041618098868182", "3004659 81 18411420592795342636", "314194 84 17275383210034837726", "3633792 109 14189019895776479645", "4073 2 18343305851517543338", "474 4 14129068002032412052", "4921388 177 18260833708742008875", "5104073 3 18201718466343548192", "5283173 99 18200592476132265000", "542803 24 16081089251458906308", "574716 61 16805895111696434174", "58051976 100 18260545640832249814", "59755656 215 18409726249108093247", "59755656 520 18337671915619892305", "602551 16 18260827120425765634", "7495541 125 18408884070930900372", "9709674 26 18269267044626219235", "9862886 166 18408887360823101666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40846, 10, -2 }, { 1308, 10, -2 }, { 203, 10, -2 }, { 134, 10, -2 }, { 969, 10, -2 }, { 114, 10, -2 }, { 25, 10, -2 }, { 389, 10, -2 }, { 235, 10, -2 }, { -291, 10, -2 }, { -66, 10, -2 }, { 49, 10, -2 }, { -2, 10, -2 }, { 168, 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 { 873562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2237, 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, 43, 127, 132, 97, 3, 117, 32, 110, 17, 72, 114, 84, 119, 31, 35, 25, 82, 28, 56, 53, 98, 112, 59, 65, 36, 69, 70, 107, 121, 5, 50, 64, 37, 27, 85, 42, 57, 4, 18, 122, 40, 129, 61, 6, 23, 51, 86, 115, 92, 80, 111, 99, 20, 12, 128, 83, 47, 55, 73, 102, 90, 71, 30, 7, 104, 87, 62, 74, 15, 39, 116, 75, 95, 21, 126, 24, 123, 101, 63, 100, 48, 120, 2, 52, 34, 131, 29, 9, 81, 130, 67, 14, 88, 19, 54, 44, 78, 16, 41, 49, 94, 79, 33, 45, 105, 46, 106, 26, 13, 93, 22, 109, 124, 38, 91, 76, 125, 68, 58, 8, 118, 108, 96, 60, 113, 66, 10, 11, 77, 89, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.54", "14 0.28", "15 -0.3", "16 0.17", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "5 -0.68", "6 0.31", "7 -0.42", "8 -0.23", "9 0.28" } }, { 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 { 42, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "5 6 7 8 15 16 rings", "6 1 9 10 11 12 13 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }