PC-Compound ::= { id { id cid 4473950 }, 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 }, element { f, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 24, 25, 25, 26 }, aid2 { 23, 12, 20, 8, 8, 12, 13, 36, 20, 21, 41, 24, 10, 11, 27, 28, 12, 29, 30, 14, 31, 32, 16, 17, 33, 34, 35, 18, 19, 20, 18, 37, 19, 38, 39, 40, 22, 23, 24, 42, 25, 26, 26, 43, 44 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -34721, 10, -4 }, { 52059, 10, -4 }, { -16739, 10, -4 }, { -76408, 10, -4 }, { -57777, 10, -4 }, { 42495, 10, -4 }, { -21175, 10, -4 }, { -63885, 10, -4 }, { 78395, 10, -4 }, { 66372, 10, -4 }, { 917, 10, -2 }, { 52928, 10, -4 }, { 28612, 10, -4 }, { 1035, 10, -2 }, { 1441, 10, -4 }, { 24269, 10, -4 }, { 19664, 10, -4 }, { 10585, 10, -4 }, { 598, 10, -3 }, { -12825, 10, -4 }, { -35324, 10, -4 }, { -42463, 10, -4 }, { -41688, 10, -4 }, { -56395, 10, -4 }, { -5562, 10, -3 }, { -62975, 10, -4 }, { 78227, 10, -4 }, { 77555, 10, -4 }, { 67086, 10, -4 }, { 66453, 10, -4 }, { 92636, 10, -4 }, { 91959, 10, -4 }, { 112904, 10, -4 }, { 103012, 10, -4 }, { 103695, 10, -4 }, { 44967, 10, -4 }, { 30699, 10, -4 }, { 23102, 10, -4 }, { 7244, 10, -4 }, { -726, 10, -4 }, { -16861, 10, -4 }, { -37767, 10, -4 }, { -60736, 10, -4 }, { -73812, 10, -4 } }, y { { 30838, 10, -4 }, { -13551, 10, -4 }, { -16087, 10, -4 }, { -15652, 10, -4 }, { -27102, 10, -4 }, { 6391, 10, -4 }, { 6809, 10, -4 }, { -16228, 10, -4 }, { -3841, 10, -4 }, { 4787, 10, -4 }, { 3389, 10, -4 }, { -206, 10, -3 }, { 369, 10, -3 }, { -5389, 10, -4 }, { -1586, 10, -4 }, { -8625, 10, -4 }, { 13423, 10, -4 }, { -11282, 10, -4 }, { 10767, 10, -4 }, { -4353, 10, -4 }, { 7226, 10, -4 }, { -4594, 10, -4 }, { 19423, 10, -4 }, { -4205, 10, -4 }, { 19812, 10, -4 }, { 7998, 10, -4 }, { -1311, 10, -3 }, { -6805, 10, -4 }, { 7612, 10, -4 }, { 14014, 10, -4 }, { 6269, 10, -4 }, { 12604, 10, -4 }, { -45, 10, -4 }, { -8187, 10, -4 }, { -14556, 10, -4 }, { 15641, 10, -4 }, { -16615, 10, -4 }, { 23044, 10, -4 }, { -20948, 10, -4 }, { 18481, 10, -4 }, { 15931, 10, -4 }, { -14226, 10, -4 }, { 29317, 10, -4 }, { 8687, 10, -4 } }, z { { -3379, 10, -4 }, { -468, 10, -3 }, { 2232, 10, -4 }, { -65, 10, -4 }, { 1848, 10, -4 }, { 32, 10, -2 }, { -34, 10, -3 }, { 474, 10, -4 }, { -2146, 10, -4 }, { 1664, 10, -4 }, { 88, 10, -4 }, { -481, 10, -4 }, { 2681, 10, -4 }, { -3775, 10, -4 }, { 1667, 10, -4 }, { -1934, 10, -4 }, { 68, 10, -2 }, { -2446, 10, -4 }, { 6291, 10, -4 }, { 1145, 10, -4 }, { -912, 10, -4 }, { 63, 10, -4 }, { -244, 10, -3 }, { -505, 10, -4 }, { -3009, 10, -4 }, { -2041, 10, -4 }, { 3724, 10, -4 }, { -12678, 10, -4 }, { 12239, 10, -4 }, { -4268, 10, -4 }, { 10623, 10, -4 }, { -5841, 10, -4 }, { -2106, 10, -4 }, { -14348, 10, -4 }, { 2205, 10, -4 }, { 6655, 10, -4 }, { -5313, 10, -4 }, { 10496, 10, -4 }, { -6132, 10, -4 }, { 9961, 10, -4 }, { -1558, 10, -4 }, { 1256, 10, -4 }, { -4206, 10, -4 }, { -2525, 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 "0044445E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746696, 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 { 50828, 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 { "10050765 1 18052822438844177400", "10076449 9 17988927782033940280", "100830 39 18410292510180015237", "10299344 5 18040996233383178130", "10411042 1 18120655988819524787", "10670039 82 18261106361872042717", "11135926 11 15697999617812229476", "11315181 36 17095245839115885153", "11408170 108 15697731295106528310", "11524674 6 16558751248045701023", "12082328 90 18413106135114181036", "12089408 11 17967251988919659320", "12091667 2 18186241727754402545", "12166972 35 18408605889413871185", "13533116 47 13686025259297953676", "13885169 127 18409167706107141514", "14251764 18 17894346675363601986", "14251764 46 18410855460128168294", "14933364 13 18413670201616810480", "15183329 4 18409728426782690936", "15419008 47 17846490427201452304", "15461852 350 18408891750163347998", "15510794 2 18131354085747382222", "1577012 14 17968089781339059888", "15849732 13 18273214201640040756", "17686467 74 17894633703153362196", "18335252 98 18343868814298253398", "18608769 82 18341331175541425283", "18681886 176 18410568513542828336", "19611394 137 17969797460821110243", "21150785 3 17967533484685469162", "21267235 1 18411983589539814561", "21315759 40 17530963579577801686", "21315763 28 18408040719821694244", "21792961 116 17989207023516607706", "22224240 67 14851607691917616560", "232437 2 18409730652398806106", "23559900 14 18411692189368774377", "335352 9 18413387649157099284", "395649 100 17749675194038378930", "4073 2 18187933850163988155", "4325135 7 18335420184293477863", "4339292 15 17988352776387251703", "5104073 3 18342732980284549435", "58260988 114 15625644147077104053", "636775 8 18114467859509873219", "67123 10 18409449198701421860", "9996256 80 18410854365280928851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48937, 10, -2 }, { 2741, 10, -2 }, { 203, 10, -2 }, { 67, 10, -2 }, { 4707, 10, -2 }, { 21, 10, -2 }, { 2, 10, -2 }, { -46, 10, -1 }, { -295, 10, -2 }, { -468, 10, -2 }, { -7, 10, -2 }, { 17, 10, -2 }, { 6, 10, -2 }, { 93, 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 { 1034882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 15, 20, 13, 11, 14, 9, 6, 21, 3, 4, 2, 16, 22, 10, 12, 8, 18, 17, 19, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.19", "10 0.06", "12 0.57", "13 0.12", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 0.12", "22 -0.15", "23 0.19", "24 0.13", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.52", "6 -0.55", "7 -0.55", "8 0.91" } }, { 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 { 9, 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 { "10", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 13 15 16 17 18 19 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 7 } }