PC-Compounds ::= { { id { id cid 12139413 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 7, 7, 8, 11, 12, 9, 13, 15, 13, 18, 25, 10, 16, 10, 17, 27, 20, 28, 29, 21, 30, 31, 23, 15, 18, 22, 19, 32, 19, 33, 24, 34, 35, 36, 37, 38, 39, 40, 25, 41, 42, 43, 44, 26, 45, 26, 46 }, order { double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -7221, 10, -4 }, { -67865, 10, -4 }, { -54451, 10, -4 }, { 44496, 10, -4 }, { 764, 10, -4 }, { -14351, 10, -4 }, { -56561, 10, -4 }, { 35805, 10, -4 }, { 14238, 10, -4 }, { 22729, 10, -4 }, { 58095, 10, -4 }, { 39896, 10, -4 }, { -2537, 10, -4 }, { -22613, 10, -4 }, { -906, 10, -3 }, { 40285, 10, -4 }, { 18615, 10, -4 }, { -24617, 10, -4 }, { 3169, 10, -3 }, { 6691, 10, -3 }, { 42258, 10, -4 }, { -33164, 10, -4 }, { 7783, 10, -4 }, { -37374, 10, -4 }, { -45821, 10, -4 }, { -47927, 10, -4 }, { 18758, 10, -4 }, { 58698, 10, -4 }, { 62178, 10, -4 }, { 4561, 10, -3 }, { 29534, 10, -4 }, { 50301, 10, -4 }, { 11989, 10, -4 }, { 35167, 10, -4 }, { 6766, 10, -3 }, { 6335, 10, -3 }, { 77057, 10, -4 }, { 37474, 10, -4 }, { 52921, 10, -4 }, { 38172, 10, -4 }, { -3136, 10, -3 }, { 16326, 10, -4 }, { 11245, 10, -4 }, { 353, 10, -3 }, { -3917, 10, -3 }, { -5765, 10, -3 } }, y { { -14083, 10, -4 }, { -10849, 10, -4 }, { -25345, 10, -4 }, { -10739, 10, -4 }, { 7208, 10, -4 }, { 22748, 10, -4 }, { -14146, 10, -4 }, { -5079, 10, -4 }, { 3799, 10, -4 }, { -1765, 10, -4 }, { -14226, 10, -4 }, { -13273, 10, -4 }, { 19656, 10, -4 }, { 774, 10, -4 }, { -2778, 10, -4 }, { -2805, 10, -4 }, { 6101, 10, -4 }, { 13309, 10, -4 }, { 2784, 10, -4 }, { -1889, 10, -4 }, { -1072, 10, -4 }, { -8362, 10, -4 }, { 3074, 10, -3 }, { 16638, 10, -4 }, { -4918, 10, -4 }, { 757, 10, -3 }, { -312, 10, -3 }, { -19415, 10, -4 }, { -21438, 10, -4 }, { -21587, 10, -4 }, { -1676, 10, -3 }, { -516, 10, -3 }, { 10451, 10, -4 }, { 4558, 10, -4 }, { 2256, 10, -4 }, { 6104, 10, -4 }, { -4508, 10, -4 }, { 7883, 10, -4 }, { 1043, 10, -4 }, { -2786, 10, -4 }, { -18087, 10, -4 }, { 27606, 10, -4 }, { 32988, 10, -4 }, { 39823, 10, -4 }, { 26373, 10, -4 }, { 10609, 10, -4 } }, z { { 10774, 10, -4 }, { -5279, 10, -4 }, { 4305, 10, -4 }, { -7209, 10, -4 }, { 4624, 10, -4 }, { -518, 10, -3 }, { -946, 10, -4 }, { 2349, 10, -4 }, { 8282, 10, -4 }, { -1203, 10, -4 }, { -3609, 10, -4 }, { -20719, 10, -4 }, { -789, 10, -4 }, { 1613, 10, -4 }, { 6319, 10, -4 }, { 15362, 10, -4 }, { 21265, 10, -4 }, { -4165, 10, -4 }, { 2482, 10, -3 }, { -3936, 10, -4 }, { -29413, 10, -4 }, { 2702, 10, -4 }, { -1261, 10, -4 }, { -8871, 10, -4 }, { -202, 10, -3 }, { -7815, 10, -4 }, { -11202, 10, -4 }, { 6023, 10, -4 }, { -10805, 10, -4 }, { -25054, 10, -4 }, { -21264, 10, -4 }, { 18778, 10, -4 }, { 28697, 10, -4 }, { 34956, 10, -4 }, { -14027, 10, -4 }, { 2622, 10, -4 }, { -755, 10, -4 }, { -25327, 10, -4 }, { -30587, 10, -4 }, { -39426, 10, -4 }, { 7215, 10, -4 }, { -7325, 10, -4 }, { 8865, 10, -4 }, { -5629, 10, -4 }, { -13374, 10, -4 }, { -11607, 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 "00B93B9500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1128261, 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 { 40707, 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 { "10076449 9 17703795821470654310", "11089746 13 16370730322767667974", "12166972 35 16733531742310540504", "12236239 1 17168138997434499248", "12788726 201 17823133411197605553", "13402501 40 18131353003226109294", "13533116 47 16415480471334462371", "13583140 156 15769489824820953105", "13673619 4 17989208140081699168", "13685833 64 17846499235630183922", "13690498 29 18040713676159137813", "13782708 43 18059290960039698014", "14251757 5 17459202935136787459", "14289278 72 10447113592978032372", "14294032 229 17752198393579615597", "14386348 63 18130785633951195918", "14790565 3 17259063991862543537", "16752209 62 18113614547563885936", "1813 80 18342462538398826557", "18222031 100 18410289233425975793", "18681886 176 18186801388074104740", "19026451 147 18260838111690383308", "20028762 73 18268699692801785671", "20511986 3 17385719210324388302", "20567600 254 10809340066016761610", "21033648 29 17631429251369093377", "21267235 1 18333731352019310395", "21315763 76 15647058166302895902", "21521721 280 15769480016365901610", "21623969 137 17418375779316564622", "21859007 373 14115865010734917057", "21968339 14 13840251594773030208", "2297311 6 18410290298715131969", "23016692 55 18334576845773670381", "23557571 272 18342457010775682752", "23559900 14 18410285917564043152", "239999 70 18202275914602222138", "2838139 119 14851605466422905199", "3004659 81 17967530181428402764", "335352 9 18261666022819155213", "3411729 13 18118111709474006600", "3633792 109 15769198450767882653", "4409770 3 14073000244556643514", "46194498 28 18201719557592762372", "59755656 215 18410568466894513967", "6823239 73 18411132558807836200", "7237137 82 17603857867742204333", "86090 222 17560816423731201166", "8863177 126 17989200490460536982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49754, 10, -2 }, { 1459, 10, -2 }, { 215, 10, -2 }, { 188, 10, -2 }, { 407, 10, -2 }, { 83, 10, -2 }, { 22, 10, -2 }, { -893, 10, -2 }, { 374, 10, -2 }, { 176, 10, -2 }, { 34, 10, -2 }, { -312, 10, -2 }, { -5, 10, -2 }, { 178, 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 { 1074709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2736, 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 "2010.05.05" }, value ivec { 3, 4, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.15", "11 0.37", "12 0.37", "13 0.45", "14 0.09", "15 0.54", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.52", "22 -0.15", "23 0.06", "24 -0.15", "25 0.13", "26 -0.15", "27 0.15", "3 -0.52", "32 0.15", "33 0.15", "34 0.15", "4 -0.84", "41 0.15", "45 0.15", "46 0.15", "5 -0.24", "6 -0.63", "7 0.91", "8 0.1", "9 0.12" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "6 14 18 22 24 25 26 rings", "6 5 6 13 14 15 18 rings", "6 8 9 10 16 17 19 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 1 } } }