PC-Compounds ::= { { id { id cid 10041070 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23 }, aid2 { 5, 41, 22, 4, 5, 9, 11, 6, 7, 24, 8, 13, 10, 12, 25, 8, 26, 27, 28, 29, 14, 30, 14, 15, 31, 32, 33, 16, 34, 35, 19, 36, 37, 38, 17, 18, 17, 39, 40, 20, 21, 42, 43, 23, 44, 22, 45, 22, 46, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 9, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 8, bottom 3, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 10, bottom 12, below 25, parity clockwise, 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 }, conformers { { x { { 44155, 10, -4 }, { -61048, 10, -4 }, { 19873, 10, -4 }, { 11779, 10, -4 }, { 33372, 10, -4 }, { -2296, 10, -4 }, { 21318, 10, -4 }, { 35168, 10, -4 }, { 11948, 10, -4 }, { -9801, 10, -4 }, { 22107, 10, -4 }, { -9803, 10, -4 }, { 33693, 10, -4 }, { -145, 10, -3 }, { -23089, 10, -4 }, { -24335, 10, -4 }, { -30888, 10, -4 }, { -31355, 10, -4 }, { 46702, 10, -4 }, { -43228, 10, -4 }, { -41072, 10, -4 }, { -49545, 10, -4 }, { 47794, 10, -4 }, { 10347, 10, -4 }, { -1643, 10, -4 }, { 18958, 10, -4 }, { 21036, 10, -4 }, { 42242, 10, -4 }, { 38964, 10, -4 }, { 17267, 10, -4 }, { 27328, 10, -4 }, { 28126, 10, -4 }, { 12715, 10, -4 }, { -5179, 10, -4 }, { -9284, 10, -4 }, { 3279, 10, -3 }, { 25354, 10, -4 }, { -6215, 10, -4 }, { -24882, 10, -4 }, { -29515, 10, -4 }, { 52414, 10, -4 }, { -37001, 10, -4 }, { -25267, 10, -4 }, { 55769, 10, -4 }, { -48833, 10, -4 }, { -35747, 10, -4 }, { -47653, 10, -4 }, { 57505, 10, -4 }, { 39111, 10, -4 } }, y { { 317, 10, -4 }, { -10641, 10, -4 }, { 35, 10, -2 }, { 7637, 10, -4 }, { -442, 10, -4 }, { 12409, 10, -4 }, { 16817, 10, -4 }, { 10457, 10, -4 }, { -7023, 10, -4 }, { 778, 10, -4 }, { 14997, 10, -4 }, { 17942, 10, -4 }, { -14529, 10, -4 }, { -7938, 10, -4 }, { -1197, 10, -4 }, { 20528, 10, -4 }, { 7683, 10, -4 }, { -12148, 10, -4 }, { -1707, 10, -3 }, { 4709, 10, -4 }, { -18709, 10, -4 }, { -8325, 10, -4 }, { -19752, 10, -4 }, { -1119, 10, -4 }, { 20599, 10, -4 }, { 1733, 10, -3 }, { 27037, 10, -4 }, { 18219, 10, -4 }, { 6553, 10, -4 }, { -13754, 10, -4 }, { 23563, 10, -4 }, { 11553, 10, -4 }, { 18728, 10, -4 }, { 27303, 10, -4 }, { 10912, 10, -4 }, { -22035, 10, -4 }, { -16197, 10, -4 }, { -15688, 10, -4 }, { 27878, 10, -4 }, { 24907, 10, -4 }, { 1829, 10, -4 }, { -766, 10, -3 }, { -20115, 10, -4 }, { -17154, 10, -4 }, { 11463, 10, -4 }, { -24453, 10, -4 }, { -25527, 10, -4 }, { -21716, 10, -4 }, { -20016, 10, -4 } }, z { { -11987, 10, -4 }, { 8411, 10, -4 }, { -9381, 10, -4 }, { 3158, 10, -4 }, { -2688, 10, -4 }, { -501, 10, -4 }, { 10652, 10, -4 }, { 8278, 10, -4 }, { -16709, 10, -4 }, { -7332, 10, -4 }, { -19597, 10, -4 }, { 11656, 10, -4 }, { 3395, 10, -4 }, { -15758, 10, -4 }, { -5326, 10, -4 }, { 789, 10, -3 }, { 3476, 10, -4 }, { -11828, 10, -4 }, { 1029, 10, -3 }, { 7886, 10, -4 }, { -2106, 10, -4 }, { 4769, 10, -4 }, { 23351, 10, -4 }, { 9695, 10, -4 }, { -7779, 10, -4 }, { 21331, 10, -4 }, { 6719, 10, -4 }, { 5113, 10, -4 }, { 17759, 10, -4 }, { -23378, 10, -4 }, { -15223, 10, -4 }, { -28101, 10, -4 }, { -23823, 10, -4 }, { 14999, 10, -4 }, { 20077, 10, -4 }, { -4556, 10, -4 }, { 10291, 10, -4 }, { -21648, 10, -4 }, { -242, 10, -4 }, { 16509, 10, -4 }, { -7093, 10, -4 }, { -20115, 10, -4 }, { -16159, 10, -4 }, { 4299, 10, -4 }, { 14264, 10, -4 }, { 5558, 10, -4 }, { -7603, 10, -4 }, { 2776, 10, -3 }, { 29841, 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 "009936EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68302, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40705, 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 { "10319926 262 17774158977395018026", "11132069 177 16917344835807975485", "11578080 2 18190718943008362284", "11796584 16 18187642453686079851", "12236239 1 18336275574058981740", "12403259 415 16487256534887990120", "12422481 6 17917439670520675387", "12553582 1 18060418014638238909", "12596602 18 18411131408204662770", "12633257 1 17274814791970941619", "12670546 177 10809341135432158339", "12788726 201 18271821102600135913", "12839892 36 18201434736108625359", "12892183 10 18128805370781594114", "13009979 54 18337679607468644980", "13103583 49 18264485075346868450", "13140716 1 17631446937722488919", "13224815 77 17918277579853634965", "13533116 47 18040437715276960659", "13583140 156 18338778057769981068", "13675066 3 16702300139855341452", "14178342 30 17558843796770065096", "14251764 38 12031249276752930331", "14341114 176 18271813435888014841", "14341114 328 18273496788232630443", "14790565 3 17051606441300373889", "14848178 5 17750499707684593674", "15163728 17 12606542464119223402", "15196674 1 17775007942105374061", "15342168 16 13182727169857388634", "15475509 35 18333444356896951282", "15788980 27 18040435503822327869", "16945 1 17703796877088617165", "17349148 13 18335144189125473911", "17857418 61 18408316679379980051", "1813 80 17896325723152716830", "19784866 240 17822292344720324451", "19862831 5 12324239481732355589", "200 152 16081087121529628437", "20261772 1 17489591185959565575", "20645477 70 16226047812250621622", "21069387 34 17676493830085591705", "21267235 1 17988378021381538741", 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17561358474331165302", "70251023 43 17095241410424529852", "7064713 232 16558752342924490695", "7097593 13 18124313800825174798", "76465 3 17895471428065796586", "7970288 3 17679853822363763178", "960060 61 13262393349846891842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 1082, 10, -2 }, { 209, 10, -2 }, { 174, 10, -2 }, { 473, 10, -2 }, { 6, 10, -2 }, { 12, 10, -2 }, { -596, 10, -2 }, { -474, 10, -2 }, { -27, 10, -2 }, { -67, 10, -2 }, { -169, 10, -2 }, { -28, 10, -2 }, { -159, 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 { 1001121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2514, 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 "2010.05.05" }, value ivec { 1, 5, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "10 -0.14", "13 0.14", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.14", "18 0.14", "19 -0.29", "2 -0.57", "20 -0.14", "21 0.06", "22 0.49", "23 -0.3", "3 0.14", "30 0.15", "38 0.15", "41 0.4", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 0.28", "6 0.14", "9 -0.29" } }, { 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 { 34, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 23 hydrophobe", "5 3 4 5 7 8 rings", "6 15 17 18 20 21 22 rings", "6 3 4 6 9 10 14 rings", "6 6 10 12 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }