PC-Compounds ::= { { id { id cid 9561029 }, 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 }, element { cl, cl, cl, cl, s, s, o, o, n, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 29, 30, 39, 40, 6, 15, 16, 21, 22, 11, 21, 49, 12, 22, 50, 33, 34, 15, 17, 21, 16, 18, 22, 19, 20, 23, 41, 24, 42, 25, 43, 26, 44, 25, 45, 26, 46, 47, 48, 29, 31, 33, 30, 32, 34, 35, 36, 37, 51, 38, 52, 53, 54, 39, 55, 40, 56, 39, 57, 40, 58 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 9, right 33, rtop 53, rbottom 27, parity opposite, type planar }, planar { left 12, ltop -1, lbottom 10, right 34, rtop 54, rbottom 28, 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 }, conformers { { x { { -48516, 10, -4 }, { 70701, 10, -4 }, { -98346, 10, -4 }, { 91515, 10, -4 }, { 959, 10, -4 }, { 9948, 10, -4 }, { -2204, 10, -3 }, { 5235, 10, -4 }, { -21856, 10, -4 }, { 21701, 10, -4 }, { -35278, 10, -4 }, { 31609, 10, -4 }, { -1205, 10, -4 }, { -1762, 10, -4 }, { 7254, 10, -4 }, { -2132, 10, -4 }, { 4143, 10, -4 }, { -11381, 10, -4 }, { 21061, 10, -4 }, { -1212, 10, -3 }, { -15707, 10, -4 }, { 8448, 10, -4 }, { 1795, 10, -3 }, { -21369, 10, -4 }, { 26409, 10, -4 }, { -21739, 10, -4 }, { -54155, 10, -4 }, { 55498, 10, -4 }, { -59045, 10, -4 }, { 68262, 10, -4 }, { -6293, 10, -3 }, { 53873, 10, -4 }, { -3981, 10, -3 }, { 43442, 10, -4 }, { -72713, 10, -4 }, { 79399, 10, -4 }, { -76595, 10, -4 }, { 65008, 10, -4 }, { -81486, 10, -4 }, { 7777, 10, -3 }, { -2294, 10, -4 }, { -11229, 10, -4 }, { 279, 10, -2 }, { -12601, 10, -4 }, { 22116, 10, -4 }, { -28865, 10, -4 }, { 37159, 10, -4 }, { -2952, 10, -3 }, { -1658, 10, -3 }, { 24227, 10, -4 }, { -59468, 10, -4 }, { 44083, 10, -4 }, { -32879, 10, -4 }, { 44743, 10, -4 }, { -76548, 10, -4 }, { 89363, 10, -4 }, { -83319, 10, -4 }, { 63593, 10, -4 } }, y { { 5805, 10, -4 }, { -25242, 10, -4 }, { 1742, 10, -4 }, { 2176, 10, -3 }, { -6369, 10, -4 }, { -22085, 10, -4 }, { 14909, 10, -4 }, { 1525, 10, -4 }, { 13261, 10, -4 }, { -14288, 10, -4 }, { 11576, 10, -4 }, { -5726, 10, -4 }, { 16475, 10, -4 }, { -19731, 10, -4 }, { 762, 10, -3 }, { -2581, 10, -3 }, { 27291, 10, -4 }, { -22927, 10, -4 }, { 9582, 10, -4 }, { -35086, 10, -4 }, { 14911, 10, -4 }, { -9972, 10, -4 }, { 2925, 10, -3 }, { -32201, 10, -4 }, { 20395, 10, -4 }, { -3828, 10, -3 }, { 7789, 10, -4 }, { -3185, 10, -4 }, { 589, 10, -3 }, { -8793, 10, -4 }, { 7823, 10, -4 }, { 1014, 10, -3 }, { 9808, 10, -4 }, { -10931, 10, -4 }, { 4025, 10, -4 }, { -1076, 10, -4 }, { 5959, 10, -4 }, { 17856, 10, -4 }, { 4061, 10, -4 }, { 12249, 10, -4 }, { 34323, 10, -4 }, { -18276, 10, -4 }, { 2912, 10, -4 }, { -39949, 10, -4 }, { 37669, 10, -4 }, { -3468, 10, -3 }, { 21925, 10, -4 }, { -45497, 10, -4 }, { 13085, 10, -4 }, { -23748, 10, -4 }, { 9272, 10, -4 }, { 14835, 10, -4 }, { 9762, 10, -4 }, { -21465, 10, -4 }, { 2543, 10, -4 }, { -5431, 10, -4 }, { 6006, 10, -4 }, { 28227, 10, -4 } }, z { { 35211, 10, -4 }, { 4624, 10, -4 }, { 15331, 10, -4 }, { 20511, 10, -4 }, { -34877, 10, -4 }, { -25115, 10, -4 }, { -29788, 10, -4 }, { 7169, 10, -4 }, { -6698, 10, -4 }, { 3329, 10, -4 }, { -6083, 10, -4 }, { 6782, 10, -4 }, { -19099, 10, -4 }, { 97, 10, -4 }, { -25777, 10, -4 }, { -12451, 10, -4 }, { -12098, 10, -4 }, { 9681, 10, -4 }, { -25454, 10, -4 }, { -15415, 10, -4 }, { -19103, 10, -4 }, { 3738, 10, -4 }, { -11774, 10, -4 }, { 6715, 10, -4 }, { -18451, 10, -4 }, { -5832, 10, -4 }, { 8596, 10, -4 }, { 9769, 10, -4 }, { 21521, 10, -4 }, { 9294, 10, -4 }, { -2247, 10, -4 }, { 13562, 10, -4 }, { 5902, 10, -4 }, { 6346, 10, -4 }, { 23601, 10, -4 }, { 12611, 10, -4 }, { -167, 10, -4 }, { 16879, 10, -4 }, { 12757, 10, -4 }, { 16402, 10, -4 }, { -6872, 10, -4 }, { 19506, 10, -4 }, { -30648, 10, -4 }, { -2513, 10, -3 }, { -6325, 10, -4 }, { 14173, 10, -4 }, { -182, 10, -2 }, { -814, 10, -3 }, { 198, 10, -3 }, { 634, 10, -4 }, { -12446, 10, -4 }, { 14031, 10, -4 }, { 14484, 10, -4 }, { 3346, 10, -4 }, { 33675, 10, -4 }, { 12246, 10, -4 }, { -8708, 10, -4 }, { 19815, 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 "0091E3C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045084, 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 { 50759, 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 { "11607047 403 17775292612068365486", "12422481 6 18260271883816649142", "13811026 1 17095244718150682233", "15849732 13 18259703384781455315", "21927370 108 16588013612089683406", "2747138 104 17968094184287576180", "4112364 45 18337398248055306421", "469060 322 16516227593086833102", "6081469 158 14345794950870293747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8067, 10, -1 }, { 2422, 10, -2 }, { 361, 10, -2 }, { 331, 10, -2 }, { 273, 10, -2 }, { 331, 10, -2 }, { -236, 10, -2 }, { -19, 10, 0 }, { 2273, 10, -2 }, { -181, 10, -2 }, { 38, 10, -2 }, { 86, 10, -2 }, { -76, 10, -2 }, { -52, 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 { 168517, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 92, 59, 132, 116, 136, 83, 13, 12, 128, 40, 6, 25, 52, 24, 43, 57, 26, 3, 89, 111, 4, 109, 16, 88, 49, 29, 113, 126, 91, 107, 31, 135, 28, 17, 114, 90, 56, 76, 98, 100, 115, 58, 124, 33, 131, 37, 14, 95, 78, 125, 81, 23, 41, 127, 47, 86, 117, 105, 50, 77, 65, 112, 101, 39, 30, 19, 32, 10, 79, 36, 45, 51, 74, 8, 53, 102, 133, 54, 42, 61, 68, 96, 72, 106, 122, 7, 9, 104, 35, 34, 55, 21, 129, 130, 20, 5, 121, 44, 75, 119, 82, 64, 134, 66, 48, 60, 110, 70, 120, 108, 15, 84, 18, 93, 80, 22, 103, 123, 87, 118, 85, 27, 62, 69, 63, 94, 11, 99, 97, 38, 71, 46, 73, 2 } } } } }, 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 -0.37", "11 -0.51", "12 -0.51", "13 0.09", "14 0.09", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.54", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 0.09", "29 0.18", "3 -0.18", "30 0.18", "31 -0.15", "32 -0.15", "33 0.3", "34 0.3", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.18", "40 0.18", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.1", "50 0.37", "51 0.15", "52 0.15", "53 0.06", "54 0.06", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.1", "7 -0.57", "8 -0.57", "9 -0.37" } }, { 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 { 11, 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 { "10", "1 10 donor", "1 11 acceptor", "1 12 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 13 15 17 19 23 25 rings", "6 14 16 18 20 24 26 rings", "6 27 29 31 35 37 39 rings", "6 28 30 32 36 38 40 rings" } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }