PC-Compounds ::= { { id { id cid 11330946 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { cl, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 39, 39, 40, 40, 41, 42, 42, 43 }, aid2 { 41, 36, 37, 22, 68, 21, 25, 69, 38, 74, 38, 11, 12, 13, 21, 35, 61, 17, 18, 44, 14, 16, 15, 21, 15, 19, 20, 23, 45, 46, 47, 48, 49, 50, 51, 26, 27, 28, 29, 23, 24, 52, 53, 25, 54, 55, 30, 56, 31, 57, 32, 58, 33, 59, 34, 60, 38, 62, 63, 36, 64, 36, 65, 37, 66, 37, 67, 39, 40, 41, 70, 42, 71, 43, 43, 72, 73 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 22, above 4, top 24, bottom 23, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 30, bottom 24, below 56, parity counterclockwise, type tetrahedral }, planar { left 16, ltop 12, lbottom 45, right 23, rtop 53, rbottom 22, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -74183, 10, -4 }, { 52226, 10, -4 }, { -29126, 10, -4 }, { 28727, 10, -4 }, { -35, 10, -1 }, { 55426, 10, -4 }, { 6768, 10, -3 }, { 72412, 10, -4 }, { -6165, 10, -4 }, { -35913, 10, -4 }, { -10384, 10, -4 }, { 6587, 10, -4 }, { -14717, 10, -4 }, { 6447, 10, -4 }, { -7139, 10, -4 }, { 17233, 10, -4 }, { -18992, 10, -4 }, { -17352, 10, -4 }, { 18271, 10, -4 }, { -12817, 10, -4 }, { -28979, 10, -4 }, { 33713, 10, -4 }, { 22388, 10, -4 }, { 455, 10, -2 }, { 51022, 10, -4 }, { 24765, 10, -4 }, { 23223, 10, -4 }, { -14794, 10, -4 }, { -16339, 10, -4 }, { 62452, 10, -4 }, { 36241, 10, -4 }, { 34697, 10, -4 }, { -20304, 10, -4 }, { -21849, 10, -4 }, { -49863, 10, -4 }, { 41205, 10, -4 }, { -23831, 10, -4 }, { 68095, 10, -4 }, { -5448, 10, -3 }, { -58529, 10, -4 }, { -68205, 10, -4 }, { -72255, 10, -4 }, { -77093, 10, -4 }, { -1448, 10, -4 }, { 21326, 10, -4 }, { -18344, 10, -4 }, { -156, 10, -2 }, { -29597, 10, -4 }, { -17634, 10, -4 }, { -27725, 10, -4 }, { -11995, 10, -4 }, { 37113, 10, -4 }, { 18301, 10, -4 }, { 53425, 10, -4 }, { 42485, 10, -4 }, { 43101, 10, -4 }, { 21022, 10, -4 }, { 18274, 10, -4 }, { -12095, 10, -4 }, { -14859, 10, -4 }, { -30187, 10, -4 }, { 70808, 10, -4 }, { 58981, 10, -4 }, { 41313, 10, -4 }, { 38573, 10, -4 }, { -21849, 10, -4 }, { -24598, 10, -4 }, { 21596, 10, -4 }, { 62642, 10, -4 }, { -47516, 10, -4 }, { -55657, 10, -4 }, { -79189, 10, -4 }, { -87814, 10, -4 }, { 71237, 10, -4 } }, y { { -17009, 10, -4 }, { 33736, 10, -4 }, { 57824, 10, -4 }, { -48901, 10, -4 }, { -2784, 10, -4 }, { -17561, 10, -4 }, { 8013, 10, -4 }, { 2892, 10, -4 }, { -14292, 10, -4 }, { -7689, 10, -4 }, { -27835, 10, -4 }, { -9906, 10, -4 }, { -3703, 10, -4 }, { 344, 10, -3 }, { 746, 10, -3 }, { -19404, 10, -4 }, { -33778, 10, -4 }, { -28758, 10, -4 }, { 11266, 10, -4 }, { 20467, 10, -4 }, { -4725, 10, -4 }, { -36082, 10, -4 }, { -26275, 10, -4 }, { -32141, 10, -4 }, { -18108, 10, -4 }, { 17451, 10, -4 }, { 12657, 10, -4 }, { 29165, 10, -4 }, { 24368, 10, -4 }, { -14063, 10, -4 }, { 25045, 10, -4 }, { 20251, 10, -4 }, { 41788, 10, -4 }, { 3699, 10, -3 }, { -8986, 10, -4 }, { 26446, 10, -4 }, { 45701, 10, -4 }, { -389, 10, -4 }, { -1199, 10, -3 }, { -7232, 10, -4 }, { -13282, 10, -4 }, { -8522, 10, -4 }, { -11547, 10, -4 }, { -34106, 10, -4 }, { -20837, 10, -4 }, { -4472, 10, -3 }, { -3064, 10, -3 }, { -31434, 10, -4 }, { -39213, 10, -4 }, { -2536, 10, -3 }, { -23034, 10, -4 }, { -36793, 10, -4 }, { -24867, 10, -4 }, { -39622, 10, -4 }, { -32848, 10, -4 }, { -1063, 10, -3 }, { 16464, 10, -4 }, { 7885, 10, -4 }, { 26268, 10, -4 }, { 17695, 10, -4 }, { -9017, 10, -4 }, { -21121, 10, -4 }, { -14277, 10, -4 }, { 29866, 10, -4 }, { 21331, 10, -4 }, { 48573, 10, -4 }, { 40038, 10, -4 }, { -51231, 10, -4 }, { -23997, 10, -4 }, { -13338, 10, -4 }, { -4886, 10, -4 }, { -7174, 10, -4 }, { -12521, 10, -4 }, { 16885, 10, -4 } }, z { { -34802, 10, -4 }, { -3313, 10, -4 }, { -2888, 10, -4 }, { -2817, 10, -4 }, { 20594, 10, -4 }, { 835, 10, -3 }, { -22078, 10, -4 }, { -465, 10, -4 }, { 10267, 10, -4 }, { -212, 10, -3 }, { 13293, 10, -4 }, { 8531, 10, -4 }, { 8669, 10, -4 }, { 5827, 10, -4 }, { 59, 10, -2 }, { 9768, 10, -4 }, { 2128, 10, -4 }, { 26881, 10, -4 }, { 3466, 10, -4 }, { 363, 10, -3 }, { 9819, 10, -4 }, { 928, 10, -4 }, { -554, 10, -4 }, { -8131, 10, -4 }, { -5196, 10, -4 }, { 14137, 10, -4 }, { -949, 10, -3 }, { 14344, 10, -4 }, { -9282, 10, -4 }, { -14532, 10, -4 }, { 11847, 10, -4 }, { -11781, 10, -4 }, { 12142, 10, -4 }, { -11485, 10, -4 }, { -4286, 10, -4 }, { -1112, 10, -4 }, { -773, 10, -4 }, { -11443, 10, -4 }, { -1698, 10, -3 }, { 6358, 10, -4 }, { -191, 10, -2 }, { 4238, 10, -4 }, { -8489, 10, -4 }, { 14009, 10, -4 }, { 19737, 10, -4 }, { 2491, 10, -4 }, { -7801, 10, -4 }, { 3216, 10, -4 }, { 30167, 10, -4 }, { 26654, 10, -4 }, { 34533, 10, -4 }, { 11323, 10, -4 }, { -10541, 10, -4 }, { -6787, 10, -4 }, { -18666, 10, -4 }, { -6203, 10, -4 }, { 24299, 10, -4 }, { -17917, 10, -4 }, { 24473, 10, -4 }, { -17741, 10, -4 }, { -10437, 10, -4 }, { -1375, 10, -3 }, { -24927, 10, -4 }, { 20151, 10, -4 }, { -21868, 10, -4 }, { 2048, 10, -3 }, { -21539, 10, -4 }, { 3376, 10, -4 }, { 9384, 10, -4 }, { -2522, 10, -3 }, { 16489, 10, -4 }, { 1249, 10, -3 }, { -9992, 10, -4 }, { -19877, 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 "00ACE58200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1169623, 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 { 76184, 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 { "10290309 65 17543649968257410692", "10675989 125 18408882970781047226", "12107698 1 18412543176238606598", "12857493 111 18410572890320588312", "13617811 41 18334577975303038284", "13911987 19 18118410780794273533", "14068700 675 18339634560084520787", "14347332 77 18340769256200871956", "14790565 3 17400090673604026848", "15276724 80 18339930299064703703", "15324884 4 17905614659002530176", "15361156 5 18336557001828014361", "22311459 1 18410575063706103922", "23559900 14 18263088863199251274", "350125 39 18264220122714200312", "4066623 53 18411128139365531909", "59755656 215 18409168827003844098", "70251023 43 18339357453760048355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83293, 10, -2 }, { 1778, 10, -2 }, { 611, 10, -2 }, { 204, 10, -2 }, { 55, 10, -1 }, { 458, 10, -2 }, { 68, 10, -2 }, { -87, 10, -1 }, { 1263, 10, -2 }, { -107, 10, -2 }, { -37, 10, -2 }, { 238, 10, -2 }, { -83, 10, -2 }, { -91, 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 { 1794286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 462, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 39, 28, 45, 31, 44, 49, 16, 47, 8, 50, 40, 42, 6, 36, 38, 24, 41, 32, 46, 7, 12, 35, 14, 5, 30, 23, 33, 20, 4, 43, 26, 2, 34, 22, 15, 27, 25, 29, 48, 13, 17, 37, 21, 9, 10, 3, 18, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.18", "10 -0.55", "11 0.26", "12 -0.2", "13 -0.24", "14 -0.05", "15 -0.05", "16 -0.11", "19 0.05", "2 -0.19", "20 0.05", "21 0.71", "22 0.42", "23 -0.29", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 0.06", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.12", "36 0.19", "37 0.19", "38 0.66", "39 -0.15", "4 -0.68", "40 -0.15", "41 0.18", "42 -0.15", "43 -0.15", "45 0.15", "5 -0.57", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.68", "60 0.15", "61 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.4", "69 0.4", "7 -0.65", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.5", "8 -0.57", "9 0.05" } }, { 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 { 12, 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 { "15", "1 10 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "3 11 17 18 hydrophobe", "3 7 8 38 anion", "5 9 12 13 14 15 rings", "6 19 26 27 31 32 36 rings", "6 20 28 29 33 34 37 rings", "6 35 39 40 41 42 43 rings" } } }, count { heavy-atom 43, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }