PC-Compounds ::= { { id { id cid 52085384 }, 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 }, element { s, s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 11, 11, 20, 21, 18, 7, 9, 11, 8, 18, 33, 8, 10, 28, 29, 12, 13, 30, 15, 31, 16, 32, 15, 16, 26, 34, 35, 19, 22, 23, 20, 27, 36, 37, 38, 39, 24, 25, 24, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -549, 10, -2 }, { -42468, 10, -4 }, { 17835, 10, -4 }, { -6641, 10, -4 }, { -34024, 10, -4 }, { -166, 10, -2 }, { -37976, 10, -4 }, { -30261, 10, -4 }, { -2277, 10, -3 }, { -48714, 10, -4 }, { -42402, 10, -4 }, { -2225, 10, -3 }, { -12311, 10, -4 }, { -809, 10, -4 }, { -11271, 10, -4 }, { -1331, 10, -4 }, { 50056, 10, -4 }, { -5893, 10, -4 }, { 61587, 10, -4 }, { 7243, 10, -4 }, { 28476, 10, -4 }, { 46616, 10, -4 }, { 42703, 10, -4 }, { 35827, 10, -4 }, { 31914, 10, -4 }, { 10933, 10, -4 }, { 5743, 10, -3 }, { -34321, 10, -4 }, { -30594, 10, -4 }, { -53059, 10, -4 }, { -30393, 10, -4 }, { -12437, 10, -4 }, { -14949, 10, -4 }, { -10989, 10, -4 }, { 6771, 10, -4 }, { 6642, 10, -3 }, { 69256, 10, -4 }, { 6191, 10, -4 }, { 9009, 10, -4 }, { 52246, 10, -4 }, { 45311, 10, -4 }, { 33177, 10, -4 }, { 2662, 10, -3 }, { 13988, 10, -4 }, { 19585, 10, -4 }, { 8431, 10, -4 }, { 50094, 10, -4 }, { 66146, 10, -4 }, { 52964, 10, -4 } }, y { { 3221, 10, -4 }, { 29728, 10, -4 }, { -20353, 10, -4 }, { -28312, 10, -4 }, { 4355, 10, -4 }, { -19935, 10, -4 }, { -9081, 10, -4 }, { -20184, 10, -4 }, { 9026, 10, -4 }, { -11252, 10, -4 }, { 13029, 10, -4 }, { 703, 10, -3 }, { 15577, 10, -4 }, { 18137, 10, -4 }, { 11586, 10, -4 }, { 20134, 10, -4 }, { 2004, 10, -4 }, { -2406, 10, -3 }, { 10012, 10, -4 }, { -22741, 10, -4 }, { -12976, 10, -4 }, { 2438, 10, -4 }, { -5918, 10, -4 }, { -5052, 10, -4 }, { -13408, 10, -4 }, { 23001, 10, -4 }, { 23995, 10, -4 }, { -29981, 10, -4 }, { -19588, 10, -4 }, { -20942, 10, -4 }, { 2123, 10, -4 }, { 17031, 10, -4 }, { -17334, 10, -4 }, { 10021, 10, -4 }, { 25179, 10, -4 }, { 4788, 10, -4 }, { 10835, 10, -4 }, { -14524, 10, -4 }, { -32126, 10, -4 }, { 8593, 10, -4 }, { -6369, 10, -4 }, { -4662, 10, -4 }, { -19659, 10, -4 }, { 15561, 10, -4 }, { 24829, 10, -4 }, { 32338, 10, -4 }, { 23523, 10, -4 }, { 29549, 10, -4 }, { 29647, 10, -4 } }, z { { -19515, 10, -4 }, { -12633, 10, -4 }, { 6309, 10, -4 }, { 16189, 10, -4 }, { -4083, 10, -4 }, { -3085, 10, -4 }, { -4769, 10, -4 }, { 1606, 10, -4 }, { 3402, 10, -4 }, { -12485, 10, -4 }, { -11482, 10, -4 }, { 17198, 10, -4 }, { -3097, 10, -4 }, { 17994, 10, -4 }, { 24493, 10, -4 }, { 4199, 10, -4 }, { -7704, 10, -4 }, { 4692, 10, -4 }, { -12728, 10, -4 }, { -2714, 10, -4 }, { 1683, 10, -4 }, { 5807, 10, -4 }, { -16521, 10, -4 }, { 10501, 10, -4 }, { -11828, 10, -4 }, { 25801, 10, -4 }, { -17231, 10, -4 }, { -1167, 10, -4 }, { 12525, 10, -4 }, { -14522, 10, -4 }, { 22463, 10, -4 }, { -13868, 10, -4 }, { -12771, 10, -4 }, { 35244, 10, -4 }, { -998, 10, -4 }, { -21079, 10, -4 }, { -4923, 10, -4 }, { -9918, 10, -4 }, { -8089, 10, -4 }, { 12774, 10, -4 }, { -27063, 10, -4 }, { 21031, 10, -4 }, { -18959, 10, -4 }, { 33236, 10, -4 }, { 19337, 10, -4 }, { 30934, 10, -4 }, { -25349, 10, -4 }, { -20836, 10, -4 }, { -898, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AC28800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85112, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 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 18409456868754637091", "10498660 4 18412266103898747130", "10928967 22 13901618585387665148", "11112241 14 16412350260577463705", "11961588 58 17676759933796316987", "12166972 35 18045486531244223274", "12788726 201 18272934886599330752", "13402501 40 18129366250397066904", "13617811 41 18042387098592495957", "14251757 17 18200860834235967027", "14251764 30 13829842543456289869", "14468879 13 17605286077068887897", "14787075 74 18342737424937526510", "14790565 3 17479733815647488665", "14931854 50 18343018878412981900", "14932702 115 18194697083899750116", "17357779 13 17917997208641503474", "17492 54 18410006633051918811", "1979834 28 11891609062109344489", "20511986 3 17531513365271896902", "20715895 44 17612294269990548405", "21033648 29 13262681391733658844", "21403212 168 7853588906959687079", "21623110 236 18268447861266650824", "23559900 14 18199457943077406761", "2838139 119 17676485004244446132", "350125 39 18270106913530181469", "465052 167 11167935917960733255", "469060 322 17752232670768975939", "6034566 193 18267035959598740345", "6786 2 12130793193001529859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54165, 10, -2 }, { 1269, 10, -2 }, { 326, 10, -2 }, { 221, 10, -2 }, { 891, 10, -2 }, { 17, 10, -2 }, { -74, 10, -2 }, { -378, 10, -2 }, { 1028, 10, -2 }, { -88, 10, -2 }, { -42, 10, -2 }, { 1, 10, -1 }, { -126, 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 { 1126117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 4, 45, 133, 35, 66, 34, 135, 149, 111, 23, 88, 64, 95, 28, 90, 17, 75, 103, 60, 162, 63, 56, 18, 166, 55, 68, 57, 84, 87, 106, 125, 16, 94, 98, 73, 104, 120, 43, 101, 80, 14, 168, 41, 144, 108, 156, 146, 169, 5, 130, 52, 53, 22, 140, 42, 61, 159, 158, 165, 21, 114, 51, 12, 138, 99, 6, 157, 92, 77, 78, 143, 147, 33, 121, 65, 54, 96, 139, 126, 27, 107, 11, 62, 58, 59, 141, 70, 148, 134, 8, 127, 72, 71, 2, 119, 124, 46, 100, 151, 131, 163, 91, 116, 85, 117, 142, 145, 69, 160, 10, 97, 48, 9, 112, 50, 118, 164, 154, 93, 153, 19, 167, 129, 110, 152, 29, 44, 137, 31, 36, 32, 150, 132, 3, 170, 40, 25, 49, 26, 128, 67, 161, 74, 115, 7, 136, 86, 83, 38, 109, 123, 122, 37, 47, 24, 30, 20, 102, 76, 82, 15, 81, 13, 105, 155, 89, 79, 113 } } } } }, 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 -0.24", "10 -0.05", "11 0.58", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.57", "19 0.14", "2 -0.38", "20 0.34", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.29", "6 -0.73", "7 -0.03", "8 0.44", "9 0.12" } }, { 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 { 8, 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 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 5 7 10 11 rings", "6 17 21 22 23 24 25 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 27, 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 2 } } }