PC-Compounds ::= { { id { id cid 53316289 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { cl, f, f, f, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 32, 32, 32 }, aid2 { 30, 31, 31, 31, 18, 32, 18, 11, 13, 14, 10, 14, 14, 21, 39, 12, 15, 33, 12, 17, 18, 16, 34, 35, 19, 20, 22, 23, 36, 37, 38, 25, 40, 26, 41, 29, 42, 43, 24, 44, 27, 45, 28, 31, 30, 46, 30, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 12, bottom 15, below 33, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -38921, 10, -4 }, { 61644, 10, -4 }, { 6413, 10, -3 }, { 5564, 10, -3 }, { -44246, 10, -4 }, { -39325, 10, -4 }, { 545, 10, -4 }, { -10011, 10, -4 }, { 12326, 10, -4 }, { -22795, 10, -4 }, { -11821, 10, -4 }, { -23114, 10, -4 }, { 13263, 10, -4 }, { 433, 10, -4 }, { -26857, 10, -4 }, { 21501, 10, -4 }, { -11733, 10, -4 }, { -36435, 10, -4 }, { -40249, 10, -4 }, { -17192, 10, -4 }, { 13452, 10, -4 }, { 34258, 10, -4 }, { 16383, 10, -4 }, { 41896, 10, -4 }, { -43977, 10, -4 }, { -20919, 10, -4 }, { 24022, 10, -4 }, { 36779, 10, -4 }, { 27711, 10, -4 }, { -34312, 10, -4 }, { 55532, 10, -4 }, { -57607, 10, -4 }, { -30039, 10, -4 }, { 12081, 10, -4 }, { 1863, 10, -3 }, { -7335, 10, -4 }, { -21747, 10, -4 }, { -6125, 10, -4 }, { 19983, 10, -4 }, { -4789, 10, -3 }, { -6712, 10, -4 }, { 10676, 10, -4 }, { 6757, 10, -4 }, { 38347, 10, -4 }, { 6489, 10, -4 }, { -5445, 10, -3 }, { -13285, 10, -4 }, { 20037, 10, -4 }, { 42564, 10, -4 }, { 28639, 10, -4 }, { 30803, 10, -4 }, { 34689, 10, -4 }, { -57479, 10, -4 }, { -62832, 10, -4 }, { -62859, 10, -4 } }, y { { 51081, 10, -4 }, { 1696, 10, -3 }, { -4633, 10, -4 }, { 5735, 10, -4 }, { -22532, 10, -4 }, { -14754, 10, -4 }, { -17078, 10, -4 }, { -4738, 10, -4 }, { -9998, 10, -4 }, { -4974, 10, -4 }, { -2021, 10, -3 }, { -14537, 10, -4 }, { -21016, 10, -4 }, { -10363, 10, -4 }, { 9169, 10, -4 }, { -8875, 10, -4 }, { -30239, 10, -4 }, { -17182, 10, -4 }, { 1301, 10, -3 }, { 18293, 10, -4 }, { -3703, 10, -4 }, { -7413, 10, -4 }, { 926, 10, -4 }, { 3851, 10, -4 }, { 25974, 10, -4 }, { 31257, 10, -4 }, { 1219, 10, -3 }, { 13652, 10, -4 }, { -469, 10, -3 }, { 35097, 10, -4 }, { 5421, 10, -4 }, { -25682, 10, -4 }, { -8568, 10, -4 }, { -26515, 10, -4 }, { -27994, 10, -4 }, { -2585, 10, -3 }, { -33739, 10, -4 }, { -39219, 10, -4 }, { -16055, 10, -4 }, { 6029, 10, -4 }, { 15548, 10, -4 }, { 6877, 10, -4 }, { -8483, 10, -4 }, { -15048, 10, -4 }, { -86, 10, -4 }, { 28827, 10, -4 }, { 38251, 10, -4 }, { 19817, 10, -4 }, { 225, 10, -2 }, { 173, 10, -4 }, { -15141, 10, -4 }, { 161, 10, -4 }, { -33101, 10, -4 }, { -1661, 10, -3 }, { -29918, 10, -4 } }, z { { 5337, 10, -4 }, { 5663, 10, -4 }, { 5088, 10, -4 }, { -11964, 10, -4 }, { -2251, 10, -4 }, { 18991, 10, -4 }, { 378, 10, -4 }, { -17398, 10, -4 }, { -18952, 10, -4 }, { -10046, 10, -4 }, { 648, 10, -3 }, { 1703, 10, -4 }, { 663, 10, -3 }, { -12011, 10, -4 }, { -6173, 10, -4 }, { 992, 10, -3 }, { 17792, 10, -4 }, { 7432, 10, -4 }, { -6856, 10, -4 }, { -1938, 10, -4 }, { -317, 10, -2 }, { 4469, 10, -4 }, { 18424, 10, -4 }, { 7522, 10, -4 }, { -3306, 10, -4 }, { 1611, 10, -4 }, { 21476, 10, -4 }, { 16027, 10, -4 }, { -36771, 10, -4 }, { 927, 10, -4 }, { 1691, 10, -4 }, { 1805, 10, -4 }, { -17481, 10, -4 }, { 16018, 10, -4 }, { 83, 10, -4 }, { 26806, 10, -4 }, { 20459, 10, -4 }, { 14974, 10, -4 }, { -16254, 10, -4 }, { -10164, 10, -4 }, { -1191, 10, -4 }, { -30999, 10, -4 }, { -3894, 10, -3 }, { -2106, 10, -4 }, { 228, 10, -2 }, { -3889, 10, -4 }, { 4924, 10, -4 }, { 28102, 10, -4 }, { 18532, 10, -4 }, { -46531, 10, -4 }, { -37857, 10, -4 }, { -29861, 10, -4 }, { 9847, 10, -4 }, { 499, 10, -3 }, { -6797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AC100000014" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835477, 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 { 30447, 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 { "10169797 241 16964376721277502451", "10369192 42 17059781155696446256", "10670039 82 18333726932002181464", "11445158 3 16628556058020448683", "11578080 2 17488762081510139471", "11763715 3 18049716618463634670", "12107698 1 18339917237974035704", "12390115 104 18334298634502827210", "12633257 1 17754151125232831330", "12788726 201 18190200042676397525", "133893 2 15768932338229378295", "13965767 371 17388534900198884356", "14068700 675 17823970337246298391", "15163728 17 17916585323741271125", "15684970 41 17833002915616363499", "16090146 7 17240770604951023243", "17980427 23 17676207978832826783", "18608769 82 18412821413121063121", "21033648 29 18129646604297668552", "21756936 100 18339908386399639218", "23557571 272 18409168839556832831", "23559900 14 18124585384587460306", "283562 15 18260822709848170763", "2838139 119 17987499456162929252", "392239 28 18335142007698579089", "44802255 64 17560513023979606924", "46194498 28 17845377807470053180", "469060 322 18261406567596407089", "5081480 168 16700923508432602668", "5951187 136 17050204070301555445", "7808743 9 18337105649097488105", "9849439 229 17904486208265856565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61191, 10, -2 }, { 1183, 10, -2 }, { 427, 10, -2 }, { 239, 10, -2 }, { 989, 10, -2 }, { 394, 10, -2 }, { -218, 10, -2 }, { 443, 10, -2 }, { 154, 10, -2 }, { -846, 10, -2 }, { 159, 10, -2 }, { 248, 10, -2 }, { -68, 10, -2 }, { 125, 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 { 1299412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 20, 42, 24, 54, 22, 47, 28, 17, 11, 70, 4, 50, 67, 53, 41, 63, 60, 7, 9, 2, 52, 68, 49, 30, 65, 71, 26, 48, 46, 69, 18, 57, 62, 39, 19, 43, 32, 61, 31, 3, 8, 16, 59, 25, 34, 66, 55, 29, 12, 58, 35, 6, 10, 38, 45, 33, 36, 51, 27, 56, 64, 23, 40, 21, 13, 44, 1, 5, 15, 14, 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 { "40", "1 -0.18", "10 0.53", "11 -0.04", "12 -0.12", "13 0.51", "14 0.55", "15 -0.14", "16 -0.14", "17 0.14", "18 0.71", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.37", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.34", "30 0.18", "31 1.16", "32 0.28", "39 0.4", "4 -0.34", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "6 -0.57", "7 -0.52", "8 -0.7", "9 -0.82" } }, { 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 { 84, 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 { "6", "1 6 acceptor", "1 9 donor", "4 7 8 9 14 cation", "6 15 19 20 25 26 30 rings", "6 16 22 23 24 27 28 rings", "6 7 8 10 11 12 14 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }