PC-Compounds ::= { { id { id cid 70579532 }, 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, 50 }, element { cl, f, f, f, o, o, o, o, o, n, n, 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 }, charge { { aid 8, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 31 }, aid2 { 28, 32, 32, 32, 16, 20, 23, 26, 20, 11, 11, 18, 21, 13, 14, 33, 34, 16, 18, 35, 15, 36, 37, 17, 38, 39, 40, 41, 42, 43, 44, 20, 21, 22, 24, 23, 45, 25, 25, 46, 47, 28, 29, 30, 31, 32, 30, 31, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 12, top 16, bottom 18, below 35, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 13756, 10, -4 }, { 43796, 10, -4 }, { 46707, 10, -4 }, { 54002, 10, -4 }, { -15399, 10, -4 }, { -646, 10, -3 }, { -37857, 10, -4 }, { -60398, 10, -4 }, { -53115, 10, -4 }, { 6218, 10, -4 }, { -51796, 10, -4 }, { 1067, 10, -3 }, { 1095, 10, -4 }, { 24616, 10, -4 }, { 34431, 10, -4 }, { -13574, 10, -4 }, { 48478, 10, -4 }, { 3962, 10, -4 }, { -28649, 10, -4 }, { -28084, 10, -4 }, { -40129, 10, -4 }, { -17335, 10, -4 }, { -175, 10, -2 }, { -40296, 10, -4 }, { -28981, 10, -4 }, { 5811, 10, -4 }, { 30324, 10, -4 }, { 16019, 10, -4 }, { 7861, 10, -4 }, { 28276, 10, -4 }, { 20117, 10, -4 }, { 43434, 10, -4 }, { 6555, 10, -4 }, { 11596, 10, -4 }, { 2446, 10, -4 }, { 28764, 10, -4 }, { 23756, 10, -4 }, { 34933, 10, -4 }, { 30649, 10, -4 }, { -16359, 10, -4 }, { -20179, 10, -4 }, { 48419, 10, -4 }, { 55033, 10, -4 }, { 52725, 10, -4 }, { -8493, 10, -4 }, { -49168, 10, -4 }, { -29165, 10, -4 }, { 56, 10, -4 }, { 36273, 10, -4 }, { 21517, 10, -4 } }, y { { -23311, 10, -4 }, { -10698, 10, -4 }, { 1271, 10, -4 }, { -19142, 10, -4 }, { 18068, 10, -4 }, { -29813, 10, -4 }, { 204, 10, -2 }, { 1923, 10, -4 }, { 3563, 10, -4 }, { 36174, 10, -4 }, { -379, 10, -4 }, { 26457, 10, -4 }, { 35963, 10, -4 }, { 32538, 10, -4 }, { 22961, 10, -4 }, { 32136, 10, -4 }, { 28627, 10, -4 }, { 36073, 10, -4 }, { -1244, 10, -4 }, { 1353, 10, -3 }, { -772, 10, -3 }, { -8667, 10, -4 }, { -22565, 10, -4 }, { -21618, 10, -4 }, { -2904, 10, -3 }, { -25266, 10, -4 }, { -16137, 10, -4 }, { -2191, 10, -3 }, { -24059, 10, -4 }, { -17346, 10, -4 }, { -19492, 10, -4 }, { -11278, 10, -4 }, { 24158, 10, -4 }, { 16923, 10, -4 }, { 46193, 10, -4 }, { 35489, 10, -4 }, { 41685, 10, -4 }, { 13627, 10, -4 }, { 20378, 10, -4 }, { 35184, 10, -4 }, { 37305, 10, -4 }, { 37813, 10, -4 }, { 21391, 10, -4 }, { 30917, 10, -4 }, { -3689, 10, -4 }, { -26807, 10, -4 }, { -39863, 10, -4 }, { -26728, 10, -4 }, { -14709, 10, -4 }, { -18643, 10, -4 } }, z { { 29547, 10, -4 }, { -24913, 10, -4 }, { -6994, 10, -4 }, { -7671, 10, -4 }, { 2053, 10, -4 }, { 8138, 10, -4 }, { 6545, 10, -4 }, { 3364, 10, -4 }, { -1728, 10, -3 }, { -25166, 10, -4 }, { -5455, 10, -4 }, { 816, 10, -3 }, { 711, 10, -4 }, { 10207, 10, -4 }, { 17012, 10, -4 }, { 3111, 10, -4 }, { 18371, 10, -4 }, { -13783, 10, -4 }, { 2643, 10, -4 }, { 4006, 10, -4 }, { -1923, 10, -4 }, { 6028, 10, -4 }, { 4847, 10, -4 }, { -3103, 10, -4 }, { 28, 10, -3 }, { 3607, 10, -4 }, { -6092, 10, -4 }, { 12502, 10, -4 }, { -10138, 10, -4 }, { 7653, 10, -4 }, { -14987, 10, -4 }, { -11281, 10, -4 }, { 18074, 10, -4 }, { 2793, 10, -4 }, { 4454, 10, -4 }, { 493, 10, -4 }, { 162, 10, -2 }, { 11312, 10, -4 }, { 26974, 10, -4 }, { 1328, 10, -3 }, { -3967, 10, -4 }, { 24321, 10, -4 }, { 23315, 10, -4 }, { 8546, 10, -4 }, { 9926, 10, -4 }, { -665, 10, -3 }, { -666, 10, -4 }, { -17215, 10, -4 }, { 14539, 10, -4 }, { -25727, 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 "0434F54C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 796477, 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 { 50831, 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 { "10032420 55 18042969774982092536", "10498660 4 18194125109998149359", "10670039 82 18192161391090194086", "10871710 139 18121510059544141877", "11513181 2 17917146229627973998", "11578080 2 17243822784962955519", "11828042 279 17756410923320574919", "12156800 1 15939186216084829029", "12422481 6 18056173982271928424", "12645989 146 18130510721801416382", "12788726 201 18192712250525631747", "13402501 40 18342455980637731064", "14647877 51 18343865533111849552", "14725015 67 18339071589104682288", "14739800 52 18336531786180813850", "14790565 3 17549273536267955561", "15975801 100 17896037638564456052", "17093844 170 18339639074691832792", "19311894 1 17261604976408730246", "20642791 239 18259992561267354833", "20642791 35 18412542094391910761", "20764821 26 18191888896346377180", "21344244 246 18056180600626912975", "23559900 14 18342174518218770577", "238918 7 17985254417070821592", "3298306 158 17978791543229897933", "35225 105 17039801564635591757", "463206 1 18338531793167446709", "5081480 168 17984456115382887890", "532947 4 18340477980578010945", "550186 83 17824240778552558104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59928, 10, -2 }, { 1014, 10, -2 }, { 562, 10, -2 }, { 196, 10, -2 }, { 407, 10, -2 }, { 386, 10, -2 }, { 9, 10, -2 }, { -31, 10, -2 }, { 146, 10, -2 }, { -289, 10, -2 }, { -9, 10, -2 }, { -23, 10, -1 }, { -5, 10, -2 }, { 179, 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 { 1255855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 81, 20, 103, 51, 121, 58, 100, 111, 27, 21, 106, 46, 90, 98, 85, 44, 4, 115, 49, 50, 54, 8, 22, 31, 15, 88, 67, 61, 41, 56, 82, 38, 96, 118, 75, 87, 16, 60, 69, 19, 104, 18, 55, 5, 92, 39, 80, 17, 99, 64, 36, 70, 68, 35, 53, 78, 32, 7, 40, 62, 63, 122, 14, 91, 86, 71, 77, 74, 107, 94, 105, 43, 65, 48, 26, 28, 79, 93, 24, 84, 110, 108, 112, 6, 76, 34, 29, 83, 57, 114, 120, 11, 119, 101, 2, 97, 72, 109, 52, 42, 95, 3, 47, 23, 113, 116, 102, 30, 66, 117, 73, 45, 37, 33, 89, 13, 10, 12, 9, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.56", "11 0.91", "13 0.2", "16 0.28", "18 0.36", "19 0.09", "2 -0.34", "20 0.63", "21 0.13", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.14", "28 0.18", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "6 -0.17", "7 -0.57", "8 -0.52", "9 -0.52" } }, { 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 { 11, 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 { "10", "1 10 acceptor", "1 17 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "4 12 13 14 15 hydrophobe", "6 19 21 22 23 24 25 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 1 } } }