PC-Compounds ::= { { id { id cid 15011385 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 11, 12, 8, 13, 30, 14, 17, 18, 5, 7, 8, 6, 11, 9, 19, 20, 10, 13, 15, 12, 21, 22, 14, 23, 24, 16, 25, 26, 27, 28, 29, 16, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 38 }, conformers { { x { { 32998, 10, -4 }, { 4294, 10, -4 }, { -38579, 10, -4 }, { 5416, 10, -4 }, { 11802, 10, -4 }, { 4354, 10, -4 }, { -797, 10, -3 }, { 12876, 10, -4 }, { 12299, 10, -4 }, { -1968, 10, -3 }, { 25655, 10, -4 }, { 26689, 10, -4 }, { -8329, 10, -4 }, { -27501, 10, -4 }, { 26537, 10, -4 }, { 32801, 10, -4 }, { -45857, 10, -4 }, { -47805, 10, -4 }, { 2613, 10, -4 }, { -5266, 10, -4 }, { 7877, 10, -4 }, { 12019, 10, -4 }, { -26161, 10, -4 }, { -16804, 10, -4 }, { 27387, 10, -4 }, { 32456, 10, -4 }, { -16417, 10, -4 }, { -30945, 10, -4 }, { -20755, 10, -4 }, { 6956, 10, -4 }, { 32114, 10, -4 }, { 43442, 10, -4 }, { -39143, 10, -4 }, { -50318, 10, -4 }, { -53823, 10, -4 }, { -4358, 10, -3 }, { -5691, 10, -3 }, { -50824, 10, -4 } }, y { { -16476, 10, -4 }, { 30364, 10, -4 }, { -927, 10, -3 }, { 8158, 10, -4 }, { -4507, 10, -4 }, { -17251, 10, -4 }, { 12493, 10, -4 }, { 19613, 10, -4 }, { -29375, 10, -4 }, { 412, 10, -3 }, { -4857, 10, -4 }, { -27832, 10, -4 }, { 26164, 10, -4 }, { -971, 10, -4 }, { 19237, 10, -4 }, { 6776, 10, -4 }, { -14552, 10, -4 }, { -1835, 10, -4 }, { -17849, 10, -4 }, { -17547, 10, -4 }, { -38557, 10, -4 }, { -29991, 10, -4 }, { 10429, 10, -4 }, { -4204, 10, -4 }, { -26988, 10, -4 }, { -36659, 10, -4 }, { 33281, 10, -4 }, { 7612, 10, -4 }, { -6644, 10, -4 }, { 39973, 10, -4 }, { 2827, 10, -3 }, { 6222, 10, -4 }, { -20393, 10, -4 }, { -6568, 10, -4 }, { -21354, 10, -4 }, { -157, 10, -4 }, { -769, 10, -3 }, { 776, 10, -3 } }, z { { -1567, 10, -4 }, { -825, 10, -4 }, { -995, 10, -4 }, { 1407, 10, -4 }, { 1417, 10, -4 }, { 4403, 10, -4 }, { 3786, 10, -4 }, { -1455, 10, -4 }, { -19, 10, -3 }, { 7125, 10, -4 }, { -1259, 10, -4 }, { 4409, 10, -4 }, { 2346, 10, -4 }, { -5134, 10, -4 }, { -4338, 10, -4 }, { -4205, 10, -4 }, { -12608, 10, -4 }, { 7683, 10, -4 }, { 15211, 10, -4 }, { -714, 10, -4 }, { 3812, 10, -4 }, { -11144, 10, -4 }, { 13346, 10, -4 }, { 13632, 10, -4 }, { 15326, 10, -4 }, { 1453, 10, -4 }, { 3259, 10, -4 }, { -11073, 10, -4 }, { -11651, 10, -4 }, { -2472, 10, -4 }, { -6573, 10, -4 }, { -6394, 10, -4 }, { -19002, 10, -4 }, { -18649, 10, -4 }, { -9398, 10, -4 }, { 17636, 10, -4 }, { 9461, 10, -4 }, { 333, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E50E3900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 396101, 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 { 3564, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10693767 8 18201722877112028486", "10967382 1 18410015476468579042", "1100329 8 18194963165749971400", "11471102 20 18337107964348188773", "116883 192 18123186801564524797", "11806522 49 18410010997065648046", "12553582 1 18411419466986845059", "12596599 1 17917167013006555631", "13083527 12 18190158145249365114", "13140716 1 18122624118083815896", "13836976 161 18116713121834233621", "14178342 30 18050558548333707016", "14251717 144 18337951298266885327", "14251757 5 16252522587548738607", "14576447 43 18270958072019208047", "14787075 74 17630318868910468392", "14790565 3 18193291903301873444", "15042514 8 17328303545887281354", "15375462 189 18343587356458720241", "15757776 16 18413107294349259709", "16945 1 18335717052248594776", "19591789 44 17760939832166463387", "20291156 8 18341331094005430071", "20645477 70 18262227915693643591", "21452121 199 18263625295650203354", "21501502 16 18193003621028052976", "21634736 98 18338801117602458462", "221490 88 18335146431251630283", "2255824 54 18267024040816242573", "23184049 29 18122627149982443454", "2334 1 17833561463253751056", "23388829 49 18339645546795688176", "23559900 14 18194671571740965456", "23598291 2 18202003244260917439", "238 59 18120360219405494183", "257057 1 18192705640328181664", "2748010 2 17832724722009698568", "2871803 45 18410293609733925741", "3060560 45 18191860339235452965", "33824 294 18337390551357328392", "46194498 28 17677604427857331317", "543358 83 18411137996631908957", "8199 65 18409731802400021474", "8272917 22 18410864278323742021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 713, 10, -2 }, { 343, 10, -2 }, { 83, 10, -2 }, { 906, 10, -2 }, { 17, 10, -2 }, { -7, 10, -2 }, { 329, 10, -2 }, { -104, 10, -2 }, { -236, 10, -2 }, { 6, 10, -2 }, { 59, 10, -2 }, { 13, 10, -2 }, { -92, 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 { 762871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1978, 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 "2010.05.05" }, value ivec { 2, 6, 9, 1, 5, 4, 7, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.18", "11 0.08", "12 0.28", "13 -0.3", "14 0.27", "15 -0.15", "16 -0.15", "17 0.27", "18 0.27", "2 0.03", "27 0.15", "3 -0.81", "30 0.27", "31 0.15", "32 0.15", "5 -0.14", "6 0.14", "7 -0.18", "8 -0.15" } }, { 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 { 38, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "5 2 4 7 8 13 rings", "6 1 5 6 9 11 12 rings", "6 4 5 8 11 15 16 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 1 } } }