PC-Compounds ::= { { id { id cid 10767 }, 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, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 11, 11, 5, 9, 10, 5, 6, 7, 18, 19, 8, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 12, 13, 14, 15, 34, 16, 35, 17, 36, 17, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 7, 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 }, conformers { { x { { -3831, 10, -4 }, { 4448, 10, -4 }, { -27611, 10, -4 }, { -17138, 10, -4 }, { -26634, 10, -4 }, { -20026, 10, -4 }, { -1726, 10, -3 }, { -33491, 10, -4 }, { -14701, 10, -4 }, { -37902, 10, -4 }, { 5936, 10, -4 }, { 19167, 10, -4 }, { 28998, 10, -4 }, { 21219, 10, -4 }, { 41427, 10, -4 }, { 33648, 10, -4 }, { 43752, 10, -4 }, { -23364, 10, -4 }, { -36617, 10, -4 }, { -12794, 10, -4 }, { -19632, 10, -4 }, { -13107, 10, -4 }, { -11634, 10, -4 }, { -27518, 10, -4 }, { -41784, 10, -4 }, { -34059, 10, -4 }, { -34982, 10, -4 }, { -9824, 10, -4 }, { -16029, 10, -4 }, { -7954, 10, -4 }, { -39053, 10, -4 }, { -35574, 10, -4 }, { -47653, 10, -4 }, { 27295, 10, -4 }, { 13572, 10, -4 }, { 49293, 10, -4 }, { 35473, 10, -4 }, { 53432, 10, -4 } }, y { { 501, 10, -4 }, { 21762, 10, -4 }, { -15287, 10, -4 }, { 5751, 10, -4 }, { -6168, 10, -4 }, { 13607, 10, -4 }, { 15422, 10, -4 }, { 20757, 10, -4 }, { -21686, 10, -4 }, { -25419, 10, -4 }, { 9682, 10, -4 }, { 3006, 10, -4 }, { 8718, 10, -4 }, { -8706, 10, -4 }, { 2444, 10, -4 }, { -1498, 10, -3 }, { -9404, 10, -4 }, { -11634, 10, -4 }, { -2206, 10, -4 }, { 21297, 10, -4 }, { 6734, 10, -4 }, { 25311, 10, -4 }, { 11283, 10, -4 }, { 17186, 10, -4 }, { 1378, 10, -3 }, { 28531, 10, -4 }, { 25608, 10, -4 }, { -25394, 10, -4 }, { -30325, 10, -4 }, { -15138, 10, -4 }, { -31912, 10, -4 }, { -3169, 10, -3 }, { -20701, 10, -4 }, { 17919, 10, -4 }, { -13181, 10, -4 }, { 678, 10, -3 }, { -2419, 10, -3 }, { -14285, 10, -4 } }, z { { -3416, 10, -4 }, { -368, 10, -4 }, { 4436, 10, -4 }, { -4483, 10, -4 }, { -6895, 10, -4 }, { 8491, 10, -4 }, { -16407, 10, -4 }, { 8694, 10, -4 }, { 7035, 10, -4 }, { 2033, 10, -4 }, { -1366, 10, -4 }, { -462, 10, -4 }, { 7355, 10, -4 }, { -7465, 10, -4 }, { 8207, 10, -4 }, { -6611, 10, -4 }, { 1225, 10, -4 }, { -15856, 10, -4 }, { -9153, 10, -4 }, { 11152, 10, -4 }, { 17042, 10, -4 }, { -14281, 10, -4 }, { -2486, 10, -3 }, { -19856, 10, -4 }, { 7225, 10, -4 }, { 1018, 10, -4 }, { 18401, 10, -4 }, { -2052, 10, -4 }, { 13678, 10, -4 }, { 12613, 10, -4 }, { 10785, 10, -4 }, { -6651, 10, -4 }, { 377, 10, -4 }, { 12866, 10, -4 }, { -13743, 10, -4 }, { 14313, 10, -4 }, { -12071, 10, -4 }, { 1883, 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 "00002A0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 606946, 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 { 20297, 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 { "10366900 7 17986950937093465674", "10618630 7 18337112392301462255", "11132069 177 18408324358649252977", "11471102 22 18060700628208544062", "12346177 29 18336259068219815343", "12363563 72 18187931754056358515", "12382932 28 18343022151373298272", "12500047 106 18116986694134416572", "12633257 1 18266451019496471186", "12932764 1 17749105544009444968", "13140716 1 18341328899371886146", "13214271 11 18202278087481276716", "13296908 3 18343018878808646302", "14178342 30 18411698759987878562", "14289901 80 17631999936410680688", "15885798 251 18264496255437136827", "16945 1 18127134297300240877", "18186145 218 18337951169681591092", "19107657 162 18413668019815661182", "19141452 34 18340488975842462391", "200 152 17845638339916930885", "20281475 54 18335706022766946630", "20361792 2 17022907856226955604", "20645477 70 17973997651005723583", "20871999 31 18259705592605525270", "21065199 12 18202562882483271810", "21501502 16 18263373623351611868", "221490 88 18343586210066721830", "22721475 48 18264495146665544259", "23419403 2 17980171383126056973", "23559900 14 18340477963029097560", "23598291 2 17822023016127288244", "2748010 2 18342735204734827358", "5104073 3 18271517625107121002", "81228 2 18187931728497148731", "8809292 202 18339364050597277166", "9709674 26 18202003179351280374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 773, 10, -2 }, { 253, 10, -2 }, { 109, 10, -2 }, { 462, 10, -2 }, { 66, 10, -2 }, { 19, 10, -2 }, { 25, 10, -1 }, { -126, 10, -2 }, { -275, 10, -2 }, { -33, 10, -2 }, { -3, 10, -1 }, { -27, 10, -2 }, { 52, 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 { 678609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1937, 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, 16, 29, 26, 22, 19, 45, 18, 34, 37, 43, 39, 40, 8, 36, 42, 23, 25, 31, 33, 38, 12, 14, 24, 4, 3, 21, 17, 28, 44, 9, 20, 30, 15, 5, 27, 6, 7, 13, 41, 2, 11, 35, 32, 10 } } } } }, 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 -0.43", "10 0.27", "11 0.63", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "3 -0.81", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.28", "5 0.27", "9 0.27" } }, { 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 { 6, 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 { "4", "1 2 acceptor", "1 3 cation", "1 8 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }