PC-Compounds ::= { { id { id cid 9556721 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 8, 17, 19, 4, 19, 37, 21, 24, 25, 7, 8, 9, 11, 12, 10, 13, 26, 14, 27, 15, 28, 16, 29, 14, 30, 31, 18, 34, 18, 35, 19, 32, 33, 36, 21, 22, 23, 38, 24, 39, 25, 40, 41, 42 }, order { single, single, double, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 21, rtop 38, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { -19088, 10, -4 }, { 3358, 10, -4 }, { 16069, 10, -4 }, { 27523, 10, -4 }, { 76488, 10, -4 }, { -38996, 10, -4 }, { -35039, 10, -4 }, { -31019, 10, -4 }, { -51052, 10, -4 }, { -34908, 10, -4 }, { -27419, 10, -4 }, { -38857, 10, -4 }, { -55036, 10, -4 }, { -46965, 10, -4 }, { -23606, 10, -4 }, { -35043, 10, -4 }, { -7399, 10, -4 }, { -27417, 10, -4 }, { 436, 10, -3 }, { 5127, 10, -3 }, { 37884, 10, -4 }, { 61973, 10, -4 }, { 52894, 10, -4 }, { 74349, 10, -4 }, { 65676, 10, -4 }, { -57475, 10, -4 }, { -28764, 10, -4 }, { -24351, 10, -4 }, { -44795, 10, -4 }, { -64425, 10, -4 }, { -50078, 10, -4 }, { -8371, 10, -4 }, { -5403, 10, -4 }, { -17662, 10, -4 }, { -38006, 10, -4 }, { -24446, 10, -4 }, { 16435, 10, -4 }, { 37171, 10, -4 }, { 60921, 10, -4 }, { 44727, 10, -4 }, { 83155, 10, -4 }, { 67614, 10, -4 } }, y { { -9691, 10, -4 }, { 4639, 10, -4 }, { -11749, 10, -4 }, { -464, 10, -3 }, { 715, 10, -3 }, { -3141, 10, -4 }, { 10799, 10, -4 }, { -12944, 10, -4 }, { -6732, 10, -4 }, { -26284, 10, -4 }, { 15942, 10, -4 }, { 19033, 10, -4 }, { -201, 10, -2 }, { -29874, 10, -4 }, { 29359, 10, -4 }, { 32449, 10, -4 }, { -15603, 10, -4 }, { 37612, 10, -4 }, { -6322, 10, -4 }, { -444, 10, -3 }, { -10593, 10, -4 }, { -11265, 10, -4 }, { 805, 10, -3 }, { -5052, 10, -4 }, { 13399, 10, -4 }, { 752, 10, -4 }, { -33989, 10, -4 }, { 9638, 10, -4 }, { 15164, 10, -4 }, { -22896, 10, -4 }, { -40278, 10, -4 }, { -17524, 10, -4 }, { -25024, 10, -4 }, { 33377, 10, -4 }, { 38877, 10, -4 }, { 48058, 10, -4 }, { -20874, 10, -4 }, { -20605, 10, -4 }, { -21077, 10, -4 }, { 13693, 10, -4 }, { -989, 10, -3 }, { 23175, 10, -4 } }, z { { -9772, 10, -4 }, { -12022, 10, -4 }, { -1598, 10, -4 }, { -2686, 10, -4 }, { 1561, 10, -4 }, { 2006, 10, -4 }, { 19, 10, -2 }, { -3764, 10, -4 }, { 8032, 10, -4 }, { -3601, 10, -4 }, { 12377, 10, -4 }, { -868, 10, -3 }, { 8242, 10, -4 }, { 2425, 10, -4 }, { 12275, 10, -4 }, { -878, 10, -3 }, { -4502, 10, -4 }, { 1697, 10, -4 }, { -6569, 10, -4 }, { 2022, 10, -4 }, { 2264, 10, -4 }, { 7453, 10, -4 }, { -3636, 10, -4 }, { 6975, 10, -4 }, { -3618, 10, -4 }, { 12616, 10, -4 }, { -817, 10, -3 }, { 20689, 10, -4 }, { -16926, 10, -4 }, { 12929, 10, -4 }, { 2571, 10, -4 }, { 6262, 10, -4 }, { -973, 10, -3 }, { 20428, 10, -4 }, { -17018, 10, -4 }, { 1616, 10, -4 }, { 2845, 10, -4 }, { 6917, 10, -4 }, { 11942, 10, -4 }, { -799, 10, -3 }, { 11072, 10, -4 }, { -7911, 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 "0091D2F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792497, 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 { 4061, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "100830 39 18411698751909932512", "10290309 65 18058736797088594447", "10411042 1 18194963183331572735", "10554248 39 14549018798162189688", "10595046 47 18335137605578880282", "10638233 991 18041007293156314884", "11101153 10 18336548347142170516", "11315181 36 18040714792370924239", "12107183 9 17831291701776519458", "12596602 18 18113615694673607890", "13073987 5 18335699430208905810", "13167372 99 18409163291387007528", "13403585 85 18413107268579397330", "13631057 29 18410852187743176451", "14849402 71 18191310588307895532", "14856354 85 18268433597401297078", "15183329 4 12823294572933917340", "15338160 23 17846232020651811193", "15419008 145 18334844006363518344", "15484559 13 13531559075062777538", "16992779 147 16397480018790669417", "17780758 139 18261109690635214391", "17844677 252 18409736157924329078", "21236236 1 18410290302793698030", "21792961 116 17561085770874820326", "22956985 138 17398959761533607819", "23522609 53 17678199139331634172", "3504750 166 18411409618727504358", "3663271 9 18187359922912071954", "4015057 19 13984952891182013783", "4409770 3 18336257978152833591", "445580 37 18411427207034624244", "4938544 92 18114739330879627589", "497634 4 18113893866593757638", "5104073 3 18262787494361514634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48781, 10, -2 }, { 1901, 10, -2 }, { 369, 10, -2 }, { 103, 10, -2 }, { 431, 10, -1 }, { 25, 10, -1 }, { 7, 10, -2 }, { -222, 10, -2 }, { 348, 10, -2 }, { -753, 10, -2 }, { 13, 10, -2 }, { -56, 10, -2 }, { 29, 10, -2 }, { -18, 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 { 1056283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2646, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 92, 125, 85, 110, 117, 72, 105, 80, 50, 119, 98, 122, 47, 89, 97, 128, 90, 109, 29, 126, 81, 31, 113, 101, 36, 104, 88, 74, 83, 62, 26, 49, 100, 20, 41, 107, 118, 48, 106, 21, 121, 91, 54, 5, 86, 84, 130, 61, 55, 82, 79, 64, 112, 116, 28, 38, 114, 127, 94, 23, 46, 115, 99, 34, 70, 6, 57, 10, 87, 16, 68, 13, 42, 60, 120, 129, 33, 17, 22, 43, 103, 35, 51, 14, 56, 102, 73, 44, 37, 124, 39, 77, 71, 75, 19, 95, 7, 9, 18, 96, 45, 67, 32, 108, 3, 53, 25, 59, 63, 24, 66, 27, 78, 8, 69, 40, 111, 76, 4, 52, 30, 58, 93, 2, 65, 123, 11, 15 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.34", "18 -0.15", "19 0.57", "2 -0.57", "20 0.09", "21 0.3", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.37", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.06", "39 0.15", "4 -0.51", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "8 0.08", "9 -0.15" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 5 20 22 23 24 25 rings", "6 6 8 9 10 13 14 rings", "6 7 11 12 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }