PC-Compounds ::= { { id { id cid 62156 }, 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, 54, 55, 56, 57, 58, 59 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 21, 12, 15, 9, 10, 11, 6, 13, 15, 7, 8, 12, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 38, 39, 18, 19, 17, 40, 41, 16, 20, 42, 43, 24, 25, 22, 44, 23, 45, 46, 47, 48, 49, 50, 51, 26, 52, 26, 53, 27, 54, 28, 55, 56, 29, 57, 29, 58, 59 }, order { single, single, double, double, single, single, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -8036, 10, -4 }, { -21698, 10, -4 }, { -30701, 10, -4 }, { 15416, 10, -4 }, { -26421, 10, -4 }, { -12938, 10, -4 }, { -7288, 10, -4 }, { -3907, 10, -4 }, { 7576, 10, -4 }, { 10822, 10, -4 }, { 29651, 10, -4 }, { -14907, 10, -4 }, { -32278, 10, -4 }, { 38266, 10, -4 }, { -34284, 10, -4 }, { -48446, 10, -4 }, { 52973, 10, -4 }, { -30783, 10, -4 }, { -3936, 10, -3 }, { -56329, 10, -4 }, { -9047, 10, -4 }, { -3637, 10, -3 }, { -44947, 10, -4 }, { 59893, 10, -4 }, { 59657, 10, -4 }, { -43451, 10, -4 }, { 73497, 10, -4 }, { 7326, 10, -3 }, { 80179, 10, -4 }, { -12557, 10, -4 }, { -7947, 10, -4 }, { -4765, 10, -4 }, { -6841, 10, -4 }, { 8892, 10, -4 }, { 11039, 10, -4 }, { 16509, 10, -4 }, { 12708, 10, -4 }, { 32232, 10, -4 }, { 3218, 10, -3 }, { 36218, 10, -4 }, { 35855, 10, -4 }, { -53862, 10, -4 }, { -4799, 10, -3 }, { -25285, 10, -4 }, { -40618, 10, -4 }, { -57324, 10, -4 }, { -51387, 10, -4 }, { -66377, 10, -4 }, { -3136, 10, -4 }, { -5007, 10, -4 }, { -19464, 10, -4 }, { -35206, 10, -4 }, { -50466, 10, -4 }, { 54791, 10, -4 }, { 54371, 10, -4 }, { -47802, 10, -4 }, { 78883, 10, -4 }, { 78465, 10, -4 }, { 9077, 10, -3 } }, y { { 27009, 10, -4 }, { 15219, 10, -4 }, { 23826, 10, -4 }, { -2758, 10, -4 }, { 2359, 10, -4 }, { 4755, 10, -4 }, { -7645, 10, -4 }, { 9026, 10, -4 }, { -6136, 10, -4 }, { 9871, 10, -4 }, { -1987, 10, -4 }, { 16036, 10, -4 }, { -10847, 10, -4 }, { -4676, 10, -4 }, { 12293, 10, -4 }, { 7931, 10, -4 }, { -4131, 10, -4 }, { -20812, 10, -4 }, { -13497, 10, -4 }, { 18833, 10, -4 }, { 38555, 10, -4 }, { -33423, 10, -4 }, { -26109, 10, -4 }, { 7942, 10, -4 }, { -15699, 10, -4 }, { -36072, 10, -4 }, { 8447, 10, -4 }, { -15192, 10, -4 }, { -3118, 10, -4 }, { -9868, 10, -4 }, { -16543, 10, -4 }, { 1552, 10, -4 }, { 18483, 10, -4 }, { 1466, 10, -4 }, { -15678, 10, -4 }, { 1203, 10, -3 }, { 18241, 10, -4 }, { 7608, 10, -4 }, { -9692, 10, -4 }, { 2561, 10, -4 }, { -14517, 10, -4 }, { 5222, 10, -4 }, { -742, 10, -4 }, { -18847, 10, -4 }, { -5812, 10, -4 }, { 27721, 10, -4 }, { 21845, 10, -4 }, { 15268, 10, -4 }, { 46564, 10, -4 }, { 36376, 10, -4 }, { 4183, 10, -3 }, { -4118, 10, -3 }, { -2817, 10, -3 }, { 17025, 10, -4 }, { -25161, 10, -4 }, { -4589, 10, -3 }, { 17848, 10, -4 }, { -24197, 10, -4 }, { -2724, 10, -4 } }, z { { 7448, 10, -4 }, { 21873, 10, -4 }, { -11691, 10, -4 }, { 399, 10, -4 }, { -2616, 10, -4 }, { 1979, 10, -4 }, { 8975, 10, -4 }, { -9632, 10, -4 }, { 12348, 10, -4 }, { -552, 10, -3 }, { 3675, 10, -4 }, { 11727, 10, -4 }, { -443, 10, -4 }, { -8669, 10, -4 }, { -9178, 10, -4 }, { -12828, 10, -4 }, { -5379, 10, -4 }, { -1009, 10, -3 }, { 1128, 10, -3 }, { -19924, 10, -4 }, { 15843, 10, -4 }, { -8016, 10, -4 }, { 13354, 10, -4 }, { -6345, 10, -4 }, { -1367, 10, -4 }, { 3705, 10, -4 }, { -33, 10, -2 }, { 1679, 10, -4 }, { 712, 10, -4 }, { 18338, 10, -4 }, { 26, 10, -2 }, { -17661, 10, -4 }, { -14333, 10, -4 }, { 20161, 10, -4 }, { 16517, 10, -4 }, { -14637, 10, -4 }, { 1287, 10, -4 }, { 8358, 10, -4 }, { 11094, 10, -4 }, { -16647, 10, -4 }, { -12905, 10, -4 }, { -3711, 10, -4 }, { -19485, 10, -4 }, { -19257, 10, -4 }, { 18858, 10, -4 }, { -13604, 10, -4 }, { -2922, 10, -3 }, { -22397, 10, -4 }, { 11325, 10, -4 }, { 25775, 10, -4 }, { 16529, 10, -4 }, { -15528, 10, -4 }, { 22478, 10, -4 }, { -9437, 10, -4 }, { -558, 10, -4 }, { 532, 10, -3 }, { -4046, 10, -4 }, { 4808, 10, -4 }, { 3086, 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 "0000F2CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1040395, 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 { 35522, 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 18408324411217638551", "10165383 225 18188485771596175541", "10595046 47 18410578392922098458", "11315181 36 18410859854644798024", "12166972 35 17968663834479501036", "12596602 18 18333730230858733778", "12788726 201 18056748837426677385", "13540713 4 18196073659757310121", "13631057 29 18410009974404989530", "13690498 29 18262794189873027287", "13782708 43 18343023294610461786", "14347332 77 18410298051210099076", "15064986 266 17987249845363575004", "15183329 4 14418127435948383718", "15439362 3 17755854226443130965", "15461852 350 18260837016837524606", "1577012 14 17458068171181504998", "16114785 44 17630342839523731481", "16992779 147 15968810122277571008", "17780758 139 17989215862438445195", "18927931 339 17775290468937498766", "20771845 35 17199926050519185331", "21236236 1 18261112984774786634", "21756936 100 15357695258852143013", "21781055 127 17983282743392420729", "22393880 68 18113890585185813516", "23402539 116 17894632548186448166", "23559900 14 18341039796338683112", "249057 3 18186235117837047573", "2838139 119 15213013860763165038", "4073 2 17821733836591392346", "4409770 3 18410573968873688143", "484985 159 18273219716378386379", "4938544 92 12967138194016439907", "531348 171 18115304467330221434", "59755656 520 13984666936285257553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 1775, 10, -2 }, { 356, 10, -2 }, { 152, 10, -2 }, { 4105, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { 648, 10, -2 }, { 44, 10, -1 }, { -637, 10, -2 }, { -78, 10, -2 }, { -212, 10, -2 }, { -75, 10, -2 }, { 105, 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 { 1202227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 2, 42, 94, 104, 55, 57, 48, 23, 83, 76, 66, 49, 72, 47, 51, 3, 92, 37, 33, 96, 61, 12, 98, 97, 87, 45, 41, 19, 84, 44, 71, 85, 35, 8, 28, 100, 73, 26, 86, 82, 99, 16, 34, 13, 59, 95, 81, 70, 88, 75, 79, 10, 77, 90, 62, 105, 53, 46, 9, 5, 102, 15, 106, 89, 54, 101, 22, 58, 24, 7, 103, 64, 4, 25, 11, 17, 67, 56, 30, 43, 18, 60, 65, 107, 52, 93, 6, 14, 91, 21, 50, 31, 27, 74, 29, 20, 40, 38, 32, 39, 80, 68, 69, 36, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.43", "10 0.27", "11 0.27", "12 0.66", "13 0.12", "14 0.14", "15 0.57", "16 0.06", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.28", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "44 0.15", "45 0.15", "5 -0.48", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.36", "9 0.27" } }, { 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 { 102, 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 { "7", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 cation", "6 13 18 19 22 23 26 rings", "6 17 24 25 27 28 29 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 29, 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 } } }