PC-Compounds ::= { { id { id cid 67345284 }, 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 }, element { cl, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 14, 5, 8, 9, 4, 5, 15, 16, 6, 17, 18, 19, 20, 7, 21, 22, 10, 11, 23, 24, 25, 26, 27, 28, 12, 29, 13, 30, 14, 31, 14, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 57022, 10, -4 }, { -47687, 10, -4 }, { -2394, 10, -3 }, { -964, 10, -3 }, { -34145, 10, -4 }, { 605, 10, -4 }, { 14739, 10, -4 }, { -56877, 10, -4 }, { -52248, 10, -4 }, { 21171, 10, -4 }, { 21387, 10, -4 }, { 3425, 10, -3 }, { 34466, 10, -4 }, { 40896, 10, -4 }, { -25126, 10, -4 }, { -25531, 10, -4 }, { -8372, 10, -4 }, { -7893, 10, -4 }, { -32806, 10, -4 }, { -32054, 10, -4 }, { -989, 10, -4 }, { -815, 10, -4 }, { -53901, 10, -4 }, { -67012, 10, -4 }, { -57268, 10, -4 }, { -45988, 10, -4 }, { -52404, 10, -4 }, { -62385, 10, -4 }, { 16088, 10, -4 }, { 16473, 10, -4 }, { 39134, 10, -4 }, { 3952, 10, -3 } }, y { { 2833, 10, -4 }, { 1905, 10, -4 }, { -962, 10, -4 }, { 319, 10, -4 }, { 3113, 10, -4 }, { -3416, 10, -4 }, { -1848, 10, -4 }, { 1061, 10, -3 }, { -11991, 10, -4 }, { -12564, 10, -4 }, { 10314, 10, -4 }, { -11118, 10, -4 }, { 11761, 10, -4 }, { 1045, 10, -4 }, { 537, 10, -3 }, { -1132, 10, -3 }, { -6139, 10, -4 }, { 10615, 10, -4 }, { -2687, 10, -4 }, { 13579, 10, -4 }, { -1376, 10, -3 }, { 2826, 10, -4 }, { 21108, 10, -4 }, { 9851, 10, -4 }, { 8124, 10, -4 }, { -18601, 10, -4 }, { -15837, 10, -4 }, { -12848, 10, -4 }, { -22082, 10, -4 }, { 1874, 10, -3 }, { -19551, 10, -4 }, { 21299, 10, -4 } }, z { { -9251, 10, -4 }, { -51, 10, -4 }, { 5295, 10, -4 }, { 2, 10, -4 }, { -5319, 10, -4 }, { 10739, 10, -4 }, { 5741, 10, -4 }, { -7405, 10, -4 }, { -698, 10, -4 }, { -454, 10, -4 }, { 7308, 10, -4 }, { -508, 10, -3 }, { 2683, 10, -4 }, { -3511, 10, -4 }, { 14181, 10, -4 }, { 8497, 10, -4 }, { -8779, 10, -4 }, { -3371, 10, -4 }, { -14543, 10, -4 }, { -7916, 10, -4 }, { 14045, 10, -4 }, { 19654, 10, -4 }, { -6396, 10, -4 }, { -3308, 10, -4 }, { -18073, 10, -4 }, { 5373, 10, -4 }, { -10963, 10, -4 }, { 3386, 10, -4 }, { -175, 10, -3 }, { 121, 10, -2 }, { -9896, 10, -4 }, { 3965, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04039B8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 258139, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10148, 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 { "100836 57 17240205430193466180", "11287383 113 18409730694319616755", "114248 4 18410576192896607571", "11471102 20 18342460339902611096", "117890 112 13262667128732883375", "12251169 10 10953460738892318848", "12507557 5 12324242767630471479", "12616999 72 18343022173033043318", "12714333 28 18259988180216181092", "12730499 353 18335709355329610002", "13760787 5 16558749044479109337", "13836976 161 17917714612946983758", "14123238 8 17385439934312916791", "14251718 22 18334860536737370831", "14576447 43 17703793600571700510", "14911166 2 18272657857187882738", "15188451 53 11167644487840693581", "15242439 84 18411983567732629723", "15477762 27 17989211417473970646", "15885798 251 12175625079022264907", "17834072 33 18343018921589501183", "17834072 8 17989485212954243229", "17834076 25 17095523993908756985", "17844677 252 18272375295579548449", "200 152 17632863018267335498", "20645477 70 18341897342420342990", "21119208 17 17988924478766025068", "212847 35 17530679901325176832", "21637258 2 15482395244934796084", "221357 26 18342454811810884717", "22224240 67 8430308001487773612", "22289505 5 18410288082243371756", "23402539 116 17458345277527894858", "23402655 69 18412825767853884489", "23590187 302 18131911563711878232", "29717793 49 16702307836384377980", "3060560 45 18273778250920401918", "3268164 11 17385992971772080279", "33382 64 14045478696004423964", "351380 3 15841551864244711413", "4047638 21 16515407365675041434", "4072396 5 18409156702886252298", "42 15 10592045764931277515", "42788 4 18187083957644970687", "465052 167 15984821584008898509", "4990 188 18410575076226339603", "522135 26 18131348596499362258", "5374978 207 11241970373627881327", "542803 24 17385442124566922181", "5924683 9 7853271139572862433", "77779 3 18341892991871023563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 285, 10, 0 }, { 1376, 10, -2 }, { 121, 10, -2 }, { 94, 10, -2 }, { 1101, 10, -2 }, { 8, 10, -2 }, { 3, 10, -2 }, { -146, 10, -2 }, { -471, 10, -2 }, { -2, 10, -2 }, { -4, 10, -2 }, { -27, 10, -2 }, { -6, 10, -2 }, { 56, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 555535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1745, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 40, 25, 33, 30, 3, 20, 31, 2, 8, 4, 37, 26, 35, 23, 16, 10, 12, 5, 14, 36, 21, 15, 32, 19, 17, 9, 28, 6, 24, 39, 18, 34, 38, 27, 11, 29, 7, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "2 -0.81", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "5 0.27", "6 0.14", "7 -0.14", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "2", "1 2 cation", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }