PC-Compound ::= { id { id cid 2907 }, 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 }, element { cl, cl, p, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 13, 14, 4, 5, 6, 7, 10, 11, 12, 8, 19, 9, 15, 16, 10, 17, 18, 20, 21, 13, 22, 23, 14, 24, 25, 26, 27, 28, 29 }, order { single, 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, single } }, stereo { tetrahedral { center 3, above 4, 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 }, conformers { { x { { 32423, 10, -4 }, { 30499, 10, -4 }, { -8722, 10, -4 }, { -1799, 10, -3 }, { -4506, 10, -4 }, { 3915, 10, -4 }, { -1829, 10, -3 }, { -25648, 10, -4 }, { -33865, 10, -4 }, { -25107, 10, -4 }, { 12589, 10, -4 }, { 12035, 10, -4 }, { 21951, 10, -4 }, { 20716, 10, -4 }, { -1867, 10, -3 }, { -3237, 10, -3 }, { -4124, 10, -3 }, { -39382, 10, -4 }, { -14107, 10, -4 }, { -31333, 10, -4 }, { -17954, 10, -4 }, { 6466, 10, -4 }, { 18009, 10, -4 }, { 5273, 10, -4 }, { 1775, 10, -3 }, { 16632, 10, -4 }, { 28912, 10, -4 }, { 14683, 10, -4 }, { 2809, 10, -3 } }, y { { 27414, 10, -4 }, { -3109, 10, -3 }, { 4645, 10, -4 }, { -8388, 10, -4 }, { 11309, 10, -4 }, { -904, 10, -4 }, { 14085, 10, -4 }, { 7183, 10, -4 }, { -4345, 10, -4 }, { -14543, 10, -4 }, { 9219, 10, -4 }, { -11597, 10, -4 }, { 14935, 10, -4 }, { -17924, 10, -4 }, { 3475, 10, -4 }, { 14308, 10, -4 }, { -277, 10, -4 }, { -9319, 10, -4 }, { 22574, 10, -4 }, { -22474, 10, -4 }, { -19201, 10, -4 }, { 1732, 10, -3 }, { 5461, 10, -4 }, { -19404, 10, -4 }, { -8455, 10, -4 }, { 19785, 10, -4 }, { 7623, 10, -4 }, { -22161, 10, -4 }, { -11121, 10, -4 } }, z { { -4539, 10, -4 }, { -6, 10, -4 }, { 7312, 10, -4 }, { 10568, 10, -4 }, { 20186, 10, -4 }, { -1919, 10, -4 }, { -2565, 10, -4 }, { -13177, 10, -4 }, { -7388, 10, -4 }, { -133, 10, -4 }, { -7905, 10, -4 }, { 3851, 10, -4 }, { 2629, 10, -4 }, { -6915, 10, -4 }, { -20764, 10, -4 }, { -18074, 10, -4 }, { -354, 10, -4 }, { -1544, 10, -3 }, { -6338, 10, -4 }, { 4115, 10, -4 }, { -699, 10, -3 }, { -12031, 10, -4 }, { -1664, 10, -3 }, { 7563, 10, -4 }, { 12646, 10, -4 }, { 10829, 10, -4 }, { 6764, 10, -4 }, { -15007, 10, -4 }, { -11193, 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 "00000B5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 6195, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5074, 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 { "13380536 127 16558756697646600689", "16945 1 18267592488285370849", "17834072 14 18265599997285958866", "20344682 6 18049149257783833277", "20653085 51 18041843896497261013", "20671657 53 18267018349942371030", "21501502 16 18343303643656595513", "21524375 3 18045780354336097624", "21947302 44 18186791495957398044", "22802520 49 18260269629375673615", "228727 97 17631465607829591896", "23114952 82 18333729104754382892", "23402539 116 17171506999177174027", "23419403 2 17264638644674247968", "23532345 88 18341035367973972791", "23557571 272 17313958548792622059", "23559900 14 18339627959089286002", "2748010 2 18041005050407841135", "7364860 26 18411416211411833534", "81228 2 17477494101596629506", "81539 233 18262232352167864396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 274, 10, 0 }, { 541, 10, -2 }, { 304, 10, -2 }, { 122, 10, -2 }, { 69, 10, -2 }, { 94, 10, -2 }, { 35, 10, -2 }, { 39, 10, -2 }, { -145, 10, -2 }, { -439, 10, -2 }, { -27, 10, -2 }, { 5, 10, -1 }, { -32, 10, -2 }, { 6, 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 { 494689, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1776, 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 { 1, 15, 51, 30, 14, 22, 59, 66, 21, 9, 62, 64, 45, 49, 42, 46, 6, 61, 41, 17, 3, 60, 37, 32, 38, 58, 36, 28, 4, 56, 31, 63, 29, 5, 40, 44, 20, 24, 10, 33, 48, 35, 26, 65, 55, 2, 13, 39, 18, 8, 7, 11, 43, 53, 50, 12, 16, 23, 19, 27, 47, 25, 54, 57, 52, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 -0.29", "10 0.28", "11 0.27", "12 0.27", "13 0.29", "14 0.29", "19 0.36", "2 -0.29", "3 1.51", "4 -0.55", "5 -0.7", "6 -0.81", "7 -0.9", "8 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "1", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 } }