PC-Compounds ::= { { id { id cid 650085 }, 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, 51, 52, 53 }, element { cl, s, o, o, n, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 26, 22, 29, 17, 21, 14, 15, 17, 16, 19, 16, 21, 9, 19, 23, 10, 46, 20, 12, 13, 16, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 22, 42, 43, 20, 21, 25, 24, 44, 45, 26, 27, 28, 47, 30, 31, 48, 29, 49, 50, 32, 51, 32, 52, 53 }, order { single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, double, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 26855, 10, -4 }, { -67791, 10, -4 }, { -37896, 10, -4 }, { 54092, 10, -4 }, { -21419, 10, -4 }, { 21232, 10, -4 }, { 31003, 10, -4 }, { 37167, 10, -4 }, { 51251, 10, -4 }, { 55418, 10, -4 }, { 7103, 10, -4 }, { 632, 10, -4 }, { -1242, 10, -4 }, { -13911, 10, -4 }, { -15755, 10, -4 }, { 20933, 10, -4 }, { -33163, 10, -4 }, { -40291, 10, -4 }, { 32621, 10, -4 }, { 44738, 10, -4 }, { 43723, 10, -4 }, { -52334, 10, -4 }, { 29993, 10, -4 }, { 16308, 10, -4 }, { -52746, 10, -4 }, { 1408, 10, -3 }, { 5862, 10, -4 }, { -66131, 10, -4 }, { -75311, 10, -4 }, { 1242, 10, -4 }, { -6976, 10, -4 }, { -9287, 10, -4 }, { 7757, 10, -4 }, { 892, 10, -4 }, { 6244, 10, -4 }, { 3059, 10, -4 }, { -1119, 10, -4 }, { -14482, 10, -4 }, { -18481, 10, -4 }, { -21492, 10, -4 }, { -16339, 10, -4 }, { -43009, 10, -4 }, { -33653, 10, -4 }, { 29054, 10, -4 }, { 35613, 10, -4 }, { 54573, 10, -4 }, { -43996, 10, -4 }, { 7476, 10, -4 }, { -68884, 10, -4 }, { -86074, 10, -4 }, { -724, 10, -4 }, { -15176, 10, -4 }, { -19283, 10, -4 } }, y { { -41818, 10, -4 }, { 8171, 10, -4 }, { 7157, 10, -4 }, { 28666, 10, -4 }, { 19717, 10, -4 }, { 5183, 10, -4 }, { 27144, 10, -4 }, { -13042, 10, -4 }, { -1257, 10, -3 }, { 58, 10, -3 }, { 24301, 10, -4 }, { 17641, 10, -4 }, { 21889, 10, -4 }, { 22004, 10, -4 }, { 26168, 10, -4 }, { 18871, 10, -4 }, { 12206, 10, -4 }, { 10287, 10, -4 }, { -5, 10, -2 }, { 767, 10, -3 }, { 22193, 10, -4 }, { 1777, 10, -4 }, { -24031, 10, -4 }, { -25219, 10, -4 }, { -11046, 10, -4 }, { -33043, 10, -4 }, { -18236, 10, -4 }, { -15826, 10, -4 }, { -6386, 10, -4 }, { -33898, 10, -4 }, { -19091, 10, -4 }, { -26921, 10, -4 }, { 35114, 10, -4 }, { 671, 10, -3 }, { 20122, 10, -4 }, { 27393, 10, -4 }, { 11301, 10, -4 }, { 32722, 10, -4 }, { 16663, 10, -4 }, { 23952, 10, -4 }, { 36999, 10, -4 }, { 20074, 10, -4 }, { 5159, 10, -4 }, { -22397, 10, -4 }, { -33398, 10, -4 }, { -17898, 10, -4 }, { -16868, 10, -4 }, { -12175, 10, -4 }, { -25692, 10, -4 }, { -7343, 10, -4 }, { -39952, 10, -4 }, { -13668, 10, -4 }, { -27573, 10, -4 } }, z { { -13773, 10, -4 }, { 9247, 10, -4 }, { -14924, 10, -4 }, { -263, 10, -4 }, { -4413, 10, -4 }, { 1203, 10, -4 }, { -1803, 10, -4 }, { 5389, 10, -4 }, { 4857, 10, -4 }, { 3638, 10, -4 }, { -3031, 10, -4 }, { -15204, 10, -4 }, { 9577, 10, -4 }, { -16775, 10, -4 }, { 7498, 10, -4 }, { -1155, 10, -4 }, { -471, 10, -3 }, { 8436, 10, -4 }, { 2885, 10, -4 }, { 2098, 10, -4 }, { -94, 10, -4 }, { 5967, 10, -4 }, { 11208, 10, -4 }, { 5094, 10, -4 }, { 1223, 10, -4 }, { -6178, 10, -4 }, { 11053, 10, -4 }, { 226, 10, -4 }, { 4271, 10, -4 }, { -11566, 10, -4 }, { 5665, 10, -4 }, { -5645, 10, -4 }, { -4835, 10, -4 }, { -14271, 10, -4 }, { -24294, 10, -4 }, { 18031, 10, -4 }, { 1239, 10, -3 }, { -19017, 10, -4 }, { -25165, 10, -4 }, { 16511, 10, -4 }, { 5887, 10, -4 }, { 12534, 10, -4 }, { 15484, 10, -4 }, { 22029, 10, -4 }, { 10317, 10, -4 }, { -3173, 10, -4 }, { -1375, 10, -4 }, { 19927, 10, -4 }, { -3264, 10, -4 }, { 4546, 10, -4 }, { -20378, 10, -4 }, { 10279, 10, -4 }, { -9843, 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 "0009EB6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804267, 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 { 50875, 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 { "11421498 54 17703514298363347064", "11513181 2 18130794434397871103", "11578080 2 17487038223529786728", "12156800 1 17902827323885346310", "12422481 6 18334579070382302115", "12788726 201 17703803517214019937", "13402501 40 18259985981293178539", "1361 2 18409732889032087569", "14028597 1 17703244965997517745", "14394314 77 18412831313501488361", "14840074 17 18334858346541407381", "15001296 14 18264486350698921465", "15297060 5 17987525964606239027", "15721738 202 18342179925840813081", "15927050 60 17765432432440799365", "17492 89 18197218035885063515", "17909252 39 17984715423754400438", "19301679 30 18187657895127646401", "19315092 285 16155095111123568115", "20028762 73 18343866623374322110", "21133410 90 17415290700302947155", "21197605 99 18336831991166984491", "21344244 181 18058747874504797414", "21623969 137 18408044013718550041", "338550 245 18189336934126941901", "3737641 26 18270963419290460111", "392239 28 18336829680611443571", "4340502 62 18340201990148495424", "463206 1 18337674230417341371", "513532 50 18059590065387634838", "5265222 85 18048891971736756772", "5309563 4 18334575702906850389", "6287921 2 17771058294090077846", "9896288 288 17772760359691656752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62264, 10, -2 }, { 1441, 10, -2 }, { 48, 10, -1 }, { 122, 10, -2 }, { 2052, 10, -2 }, { 265, 10, -2 }, { -31, 10, -2 }, { -6, 10, -1 }, { 334, 10, -2 }, { -47, 10, -1 }, { -127, 10, -2 }, { 24, 10, -2 }, { 12, 10, -2 }, { 12, 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 { 134117, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 59, 144, 57, 126, 53, 18, 119, 101, 93, 3, 88, 5, 16, 131, 109, 74, 63, 149, 96, 2, 116, 19, 33, 61, 82, 136, 130, 94, 15, 75, 66, 127, 86, 138, 103, 56, 124, 50, 51, 132, 91, 76, 20, 24, 6, 151, 121, 105, 36, 62, 78, 48, 95, 150, 81, 73, 25, 71, 133, 77, 111, 137, 8, 99, 108, 107, 70, 23, 112, 31, 39, 129, 54, 148, 83, 7, 102, 125, 45, 9, 40, 100, 43, 92, 117, 58, 145, 113, 89, 104, 139, 106, 47, 44, 64, 30, 142, 55, 46, 41, 120, 34, 123, 79, 68, 10, 22, 122, 67, 118, 80, 28, 29, 135, 134, 97, 26, 4, 17, 87, 13, 12, 38, 42, 11, 65, 114, 27, 37, 90, 14, 84, 69, 35, 140, 110, 72, 143, 98, 128, 32, 49, 146, 85, 52, 21, 60, 147, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.5", "11 0.06", "14 0.3", "15 0.3", "16 0.6", "17 0.57", "18 0.24", "19 0.5", "2 -0.08", "20 0.45", "21 0.78", "22 -0.14", "23 0.51", "24 -0.14", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.57", "46 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.66", "7 -0.66", "8 -0.43", "9 -0.3" } }, { 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 { 72, 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 { "10", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 6 8 19 cation", "5 2 22 25 28 29 rings", "5 8 9 10 19 20 rings", "6 24 26 27 30 31 32 rings", "6 5 11 12 13 14 15 rings", "6 6 7 16 19 20 21 rings" } } }, count { heavy-atom 32, 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 4 } } }