PC-Compounds ::= { { id { id cid 54654970 }, 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 }, element { cl, s, o, o, o, o, o, 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, 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, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 8, 9, 12, 31, 14, 17, 18, 23, 20, 24, 30, 34, 13, 20, 21, 24, 29, 54, 27, 58, 14, 15, 38, 18, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 46, 24, 47, 48, 22, 49, 50, 51, 23, 25, 26, 27, 52, 28, 53, 28, 55, 30, 56, 57, 59, 60, 32, 33, 35, 61, 36, 62, 63, 64, 65, 37, 66, 37, 67 }, order { single, double, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 15, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 16, bottom 19, below 44, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 6634, 10, -4 }, { -46138, 10, -4 }, { 3044, 10, -3 }, { 3795, 10, -4 }, { -23866, 10, -4 }, { 53875, 10, -4 }, { 35025, 10, -4 }, { -46653, 10, -4 }, { -57044, 10, -4 }, { -3362, 10, -4 }, { 42277, 10, -4 }, { -42991, 10, -4 }, { 6522, 10, -4 }, { 18296, 10, -4 }, { 11922, 10, -4 }, { 21484, 10, -4 }, { 28362, 10, -4 }, { 15195, 10, -4 }, { 41868, 10, -4 }, { -14945, 10, -4 }, { -89, 10, -3 }, { -16821, 10, -4 }, { -7487, 10, -4 }, { 4679, 10, -3 }, { -28628, 10, -4 }, { -9961, 10, -4 }, { -3097, 10, -3 }, { -21667, 10, -4 }, { 45478, 10, -4 }, { 35184, 10, -4 }, { -31266, 10, -4 }, { -30268, 10, -4 }, { -20544, 10, -4 }, { 25551, 10, -4 }, { -18549, 10, -4 }, { -8822, 10, -4 }, { -7826, 10, -4 }, { 1328, 10, -4 }, { 20549, 10, -4 }, { 3723, 10, -4 }, { 17374, 10, -4 }, { 16114, 10, -4 }, { 28878, 10, -4 }, { 21957, 10, -4 }, { 14262, 10, -4 }, { 23719, 10, -4 }, { 49497, 10, -4 }, { 41325, 10, -4 }, { -2624, 10, -4 }, { -7573, 10, -4 }, { 9424, 10, -4 }, { -35999, 10, -4 }, { -2845, 10, -4 }, { 36251, 10, -4 }, { -23469, 10, -4 }, { 55398, 10, -4 }, { 45862, 10, -4 }, { -45889, 10, -4 }, { 37759, 10, -4 }, { 25231, 10, -4 }, { -38478, 10, -4 }, { -21073, 10, -4 }, { 25811, 10, -4 }, { 2808, 10, -3 }, { 1546, 10, -3 }, { -17905, 10, -4 }, { -543, 10, -4 } }, y { { 43883, 10, -4 }, { 11749, 10, -4 }, { -19475, 10, -4 }, { -24206, 10, -4 }, { -42047, 10, -4 }, { 2168, 10, -4 }, { 1786, 10, -3 }, { 967, 10, -4 }, { 2128, 10, -3 }, { -352, 10, -2 }, { 19684, 10, -4 }, { 5126, 10, -4 }, { -2439, 10, -3 }, { -25015, 10, -4 }, { -2435, 10, -3 }, { -12644, 10, -4 }, { -8188, 10, -4 }, { -18245, 10, -4 }, { -1755, 10, -4 }, { -33637, 10, -4 }, { -4831, 10, -3 }, { -21119, 10, -4 }, { -16815, 10, -4 }, { 6601, 10, -4 }, { -13892, 10, -4 }, { -5341, 10, -4 }, { -2313, 10, -4 }, { 1944, 10, -4 }, { 29856, 10, -4 }, { 30334, 10, -4 }, { 20806, 10, -4 }, { 34164, 10, -4 }, { 14585, 10, -4 }, { 17831, 10, -4 }, { 41301, 10, -4 }, { 21721, 10, -4 }, { 35079, 10, -4 }, { -14806, 10, -4 }, { -35536, 10, -4 }, { -2392, 10, -3 }, { -33663, 10, -4 }, { -411, 10, -3 }, { -15708, 10, -4 }, { -949, 10, -4 }, { -7358, 10, -4 }, { -1968, 10, -3 }, { -9384, 10, -4 }, { 4632, 10, -4 }, { -47685, 10, -4 }, { -55917, 10, -4 }, { -51348, 10, -4 }, { -17544, 10, -4 }, { -2047, 10, -4 }, { 22351, 10, -4 }, { 10909, 10, -4 }, { 27703, 10, -4 }, { 39445, 10, -4 }, { 10911, 10, -4 }, { 38338, 10, -4 }, { 32328, 10, -4 }, { 39171, 10, -4 }, { 4214, 10, -4 }, { 802, 10, -3 }, { 25451, 10, -4 }, { 19536, 10, -4 }, { 51699, 10, -4 }, { 16739, 10, -4 } }, z { { 1528, 10, -3 }, { 401, 10, -3 }, { 4994, 10, -4 }, { -1997, 10, -3 }, { -1702, 10, -4 }, { -4338, 10, -4 }, { -22116, 10, -4 }, { 13706, 10, -4 }, { 3253, 10, -4 }, { 7231, 10, -4 }, { 5598, 10, -4 }, { -11578, 10, -4 }, { 9772, 10, -4 }, { -305, 10, -4 }, { 24147, 10, -4 }, { 26417, 10, -4 }, { 13483, 10, -4 }, { -13722, 10, -4 }, { 16293, 10, -4 }, { -552, 10, -4 }, { 13198, 10, -4 }, { -8127, 10, -4 }, { -17598, 10, -4 }, { 4659, 10, -4 }, { -6167, 10, -4 }, { -25175, 10, -4 }, { -13592, 10, -4 }, { -23084, 10, -4 }, { -4153, 10, -4 }, { -15296, 10, -4 }, { 7186, 10, -4 }, { 3296, 10, -4 }, { 13582, 10, -4 }, { -32708, 10, -4 }, { 5798, 10, -4 }, { 16084, 10, -4 }, { 12193, 10, -4 }, { 8542, 10, -4 }, { -2431, 10, -4 }, { 31413, 10, -4 }, { 26142, 10, -4 }, { 30733, 10, -4 }, { 33924, 10, -4 }, { 8281, 10, -4 }, { -12586, 10, -4 }, { -20477, 10, -4 }, { 18276, 10, -4 }, { 25198, 10, -4 }, { 23976, 10, -4 }, { 9073, 10, -4 }, { 11225, 10, -4 }, { 925, 10, -4 }, { -32695, 10, -4 }, { 13329, 10, -4 }, { -28961, 10, -4 }, { -827, 10, -3 }, { 1104, 10, -4 }, { -19573, 10, -4 }, { -22324, 10, -4 }, { -11148, 10, -4 }, { -1757, 10, -4 }, { 16759, 10, -4 }, { -37526, 10, -4 }, { -40142, 10, -4 }, { -28829, 10, -4 }, { 2695, 10, -4 }, { 21065, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341F7FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039896, 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 { 60921, 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 { "12156800 1 17552404172098960747", "14279260 333 18411978088535897900", "14289585 56 17678735623379903412", "14840074 17 18131064884451774513", "15001296 14 18410568526654914392", "15264996 19 17538876940809163717", "15297060 5 18060702801493560456", "15975801 100 18119261567151239524", "16067690 210 18271811280231930420", "19319366 153 18261102002295140810", "20764821 26 17904476651583412560", "22121540 332 16409347344156777867", "3493558 16 18342461387954239862", "35225 105 17106279532241414829", "463206 1 18340484560109894896", "469060 322 16081645698521163963", "50150288 127 17109656162658244860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71113, 10, -2 }, { 895, 10, -2 }, { 644, 10, -2 }, { 269, 10, -2 }, { 156, 10, -2 }, { 3, 10, -1 }, { 12, 10, -1 }, { -666, 10, -2 }, { 2, 10, -2 }, { -57, 10, -2 }, { -212, 10, -2 }, { 137, 10, -2 }, { -9, 10, -2 }, { -274, 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 { 1484971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 133, 51, 63, 66, 142, 87, 104, 32, 59, 141, 60, 35, 154, 96, 136, 85, 29, 139, 102, 82, 7, 125, 57, 105, 140, 45, 86, 152, 127, 122, 67, 3, 121, 118, 16, 149, 73, 58, 110, 97, 134, 159, 98, 72, 109, 107, 158, 126, 53, 12, 84, 113, 37, 19, 148, 71, 21, 128, 111, 93, 33, 146, 129, 161, 61, 95, 18, 40, 145, 65, 70, 74, 46, 20, 162, 144, 55, 153, 99, 94, 76, 5, 114, 8, 81, 68, 91, 119, 25, 9, 80, 147, 88, 89, 106, 39, 112, 49, 31, 38, 64, 135, 27, 2, 62, 92, 155, 43, 30, 131, 14, 115, 124, 75, 151, 120, 150, 79, 6, 10, 36, 156, 108, 34, 52, 28, 41, 100, 24, 103, 90, 123, 11, 117, 69, 143, 160, 44, 132, 77, 54, 50, 23, 130, 157, 101, 17, 42, 137, 22, 56, 48, 83, 138, 26, 47, 15, 4, 13, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.66", "11 -0.73", "12 -0.76", "13 0.3", "14 0.28", "17 0.28", "18 0.28", "19 0.06", "2 1.45", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.57", "25 -0.15", "26 -0.15", "27 0.2", "28 -0.15", "29 0.3", "3 -0.56", "30 0.28", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "36 -0.15", "37 0.18", "4 -0.36", "5 -0.57", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "58 0.42", "6 -0.57", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.56", "8 -0.65", "9 -0.65" } }, { 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 { 104, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 22 23 25 26 27 28 rings", "6 3 13 14 15 16 17 rings", "6 31 32 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }