PC-Compounds ::= { { id { id cid 10233356 }, 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, 75, 76, 77, 78, 79 }, element { s, s, f, f, f, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 43, 43, 43, 44, 44, 44 }, aid2 { 20, 24, 23, 31, 42, 42, 42, 27, 40, 38, 44, 45, 79, 45, 13, 14, 17, 15, 16, 18, 19, 24, 15, 46, 47, 16, 48, 49, 50, 51, 52, 53, 19, 54, 55, 21, 22, 20, 23, 25, 56, 26, 57, 58, 59, 28, 27, 60, 27, 61, 29, 30, 33, 62, 34, 63, 32, 37, 35, 64, 36, 65, 36, 66, 38, 39, 42, 41, 67, 41, 43, 68, 69, 70, 71, 72, 73, 74, 75, 76, 45, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, 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, 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, 75, 76, 77, 78, 79 }, conformers { { x { { -26327, 10, -4 }, { 8933, 10, -4 }, { -96831, 10, -4 }, { -99574, 10, -4 }, { -97103, 10, -4 }, { 19757, 10, -4 }, { 65312, 10, -4 }, { 84873, 10, -4 }, { 90245, 10, -4 }, { -1901, 10, -4 }, { 5474, 10, -4 }, { -29239, 10, -4 }, { -12101, 10, -4 }, { 10749, 10, -4 }, { -778, 10, -3 }, { 15832, 10, -4 }, { -6373, 10, -4 }, { 9078, 10, -4 }, { -15761, 10, -4 }, { -12254, 10, -4 }, { 1479, 10, -4 }, { 20267, 10, -4 }, { 1025, 10, -4 }, { -35767, 10, -4 }, { 5069, 10, -4 }, { 23858, 10, -4 }, { 16259, 10, -4 }, { -50072, 10, -4 }, { -5803, 10, -3 }, { -55935, 10, -4 }, { 25918, 10, -4 }, { 3597, 10, -3 }, { -7185, 10, -3 }, { -69755, 10, -4 }, { 49221, 10, -4 }, { -77712, 10, -4 }, { 29116, 10, -4 }, { 5242, 10, -3 }, { 59856, 10, -4 }, { 31308, 10, -4 }, { 42368, 10, -4 }, { -92489, 10, -4 }, { 62137, 10, -4 }, { 68123, 10, -4 }, { 82208, 10, -4 }, { -1403, 10, -3 }, { -21608, 10, -4 }, { 18427, 10, -4 }, { 953, 10, -3 }, { -7426, 10, -4 }, { -154, 10, -2 }, { 24777, 10, -4 }, { 18737, 10, -4 }, { -11149, 10, -4 }, { 2131, 10, -4 }, { -7191, 10, -4 }, { 26322, 10, -4 }, { 277, 10, -4 }, { 7591, 10, -4 }, { -87, 10, -3 }, { 32641, 10, -4 }, { -53716, 10, -4 }, { -50459, 10, -4 }, { 33511, 10, -4 }, { -7797, 10, -3 }, { -7415, 10, -3 }, { 21457, 10, -4 }, { 57136, 10, -4 }, { 69285, 10, -4 }, { 40355, 10, -4 }, { 29919, 10, -4 }, { 3262, 10, -3 }, { 4472, 10, -3 }, { 53006, 10, -4 }, { 69943, 10, -4 }, { 65285, 10, -4 }, { 67143, 10, -4 }, { 61343, 10, -4 }, { 94016, 10, -4 } }, y { { -27841, 10, -4 }, { -18968, 10, -4 }, { -25932, 10, -4 }, { -1828, 10, -3 }, { -4471, 10, -4 }, { 87859, 10, -4 }, { -36384, 10, -4 }, { -50195, 10, -4 }, { -34746, 10, -4 }, { 89, 10, -2 }, { 36096, 10, -4 }, { -7873, 10, -4 }, { 19459, 10, -4 }, { 1418, 10, -3 }, { 31259, 10, -4 }, { 25814, 10, -4 }, { -2544, 10, -4 }, { 49148, 10, -4 }, { -10829, 10, -4 }, { -21321, 10, -4 }, { 59944, 10, -4 }, { 51362, 10, -4 }, { -27068, 10, -4 }, { -16198, 10, -4 }, { 72953, 10, -4 }, { 64371, 10, -4 }, { 75166, 10, -4 }, { -16211, 10, -4 }, { -6883, 10, -4 }, { -25553, 10, -4 }, { -24151, 10, -4 }, { -14626, 10, -4 }, { -6897, 10, -4 }, { -25569, 10, -4 }, { -18677, 10, -4 }, { -1624, 10, -3 }, { -37729, 10, -4 }, { -32253, 10, -4 }, { -8348, 10, -4 }, { 89407, 10, -4 }, { -41779, 10, -4 }, { -16255, 10, -4 }, { -4849, 10, -4 }, { -44793, 10, -4 }, { -42455, 10, -4 }, { 23019, 10, -4 }, { 15824, 10, -4 }, { 6345, 10, -4 }, { 17499, 10, -4 }, { 28217, 10, -4 }, { 39092, 10, -4 }, { 2993, 10, -3 }, { 22079, 10, -4 }, { 565, 10, -4 }, { -8824, 10, -4 }, { 58436, 10, -4 }, { 43181, 10, -4 }, { -37806, 10, -4 }, { -26046, 10, -4 }, { 81325, 10, -4 }, { 65375, 10, -4 }, { 507, 10, -4 }, { -33116, 10, -4 }, { -4026, 10, -4 }, { 408, 10, -4 }, { -32919, 10, -4 }, { -45321, 10, -4 }, { 762, 10, -4 }, { -11697, 10, -4 }, { 8586, 10, -3 }, { 84722, 10, -4 }, { 100137, 10, -4 }, { -52386, 10, -4 }, { -917, 10, -4 }, { 2772, 10, -4 }, { -13626, 10, -4 }, { -55242, 10, -4 }, { -42592, 10, -4 }, { -4886, 10, -3 } }, z { { -4583, 10, -4 }, { -14535, 10, -4 }, { -12585, 10, -4 }, { 7523, 10, -4 }, { -9091, 10, -4 }, { -7502, 10, -4 }, { -774, 10, -3 }, { 18966, 10, -4 }, { 3114, 10, -4 }, { 11204, 10, -4 }, { 6525, 10, -4 }, { 11576, 10, -4 }, { 11196, 10, -4 }, { 16458, 10, -4 }, { 2459, 10, -4 }, { 7904, 10, -4 }, { 19136, 10, -4 }, { 2992, 10, -4 }, { 10972, 10, -4 }, { 2738, 10, -4 }, { 7496, 10, -4 }, { -5038, 10, -4 }, { -217, 10, -4 }, { 3774, 10, -4 }, { 3971, 10, -4 }, { -8563, 10, -4 }, { -406, 10, -3 }, { 1814, 10, -4 }, { 8466, 10, -4 }, { -6723, 10, -4 }, { -12485, 10, -4 }, { -10814, 10, -4 }, { 6579, 10, -4 }, { -8612, 10, -4 }, { -9215, 10, -4 }, { -1961, 10, -4 }, { -12555, 10, -4 }, { -9288, 10, -4 }, { -7441, 10, -4 }, { -15735, 10, -4 }, { -10956, 10, -4 }, { -3977, 10, -4 }, { 7235, 10, -4 }, { 343, 10, -3 }, { 8145, 10, -4 }, { 21409, 10, -4 }, { 7166, 10, -4 }, { 16398, 10, -4 }, { 26857, 10, -4 }, { -8084, 10, -4 }, { 3301, 10, -4 }, { 12744, 10, -4 }, { -2001, 10, -4 }, { 2852, 10, -3 }, { 22066, 10, -4 }, { 13875, 10, -4 }, { -8836, 10, -4 }, { -2274, 10, -4 }, { 8488, 10, -4 }, { 7533, 10, -4 }, { -1485, 10, -3 }, { 15173, 10, -4 }, { -12247, 10, -4 }, { -10716, 10, -4 }, { 11803, 10, -4 }, { -15299, 10, -4 }, { -13918, 10, -4 }, { -12925, 10, -4 }, { -11934, 10, -4 }, { -10682, 10, -4 }, { -25537, 10, -4 }, { -17478, 10, -4 }, { -11126, 10, -4 }, { 11835, 10, -4 }, { 8129, 10, -4 }, { 12976, 10, -4 }, { 319, 10, -4 }, { 11766, 10, -4 }, { 22259, 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 "009C260C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1273608, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71113, 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 17547866603770366731", "11297750 10 18200861878414304056", "12660671 118 18189316031106909049", "12741549 16 18261107435782685558", "13617811 41 18411982464348450322", "14068700 675 17988650670585831523", "14937079 2 18342463672766045499", "15198563 99 18196662782729542471", "15264996 151 18408888403977720290", "15400415 2 17476367574667662737", "15439362 3 18122627416855893893", "15979999 66 18341613685937264829", "15980000 95 18411421665714311745", "16664035 1 18409730672755486166", "16664035 7 18340202982860499226", "17899979 129 18051418667333430961", "21057603 285 17828236248851055008", "21133410 58 18338794632044170442", "23576562 1 18341057316475316161", "23729398 52 18337678628163100809", "24771750 20 17981615071899984879", "44802255 64 17185042103205652969", "5265222 85 17188695780629537273", "563151 97 17477484669985630591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 87354, 10, -2 }, { 2447, 10, -2 }, { 1455, 10, -2 }, { 145, 10, -2 }, { 4033, 10, -2 }, { 4978, 10, -2 }, { -15, 10, -2 }, { -4813, 10, -2 }, { 128, 10, -2 }, { -295, 10, -1 }, { 427, 10, -2 }, { -82, 10, -2 }, { -21, 10, -2 }, { -345, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1850469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4954, 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 { 2, 8, 7, 19, 9, 11, 12, 13, 4, 23, 15, 5, 24, 1, 25, 3, 16, 17, 22, 18, 6, 10, 14, 20, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "56", "1 -0.08", "10 -0.81", "11 -0.84", "12 -0.57", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "17 0.45", "18 0.1", "19 0.05", "2 -0.33", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.41", "24 0.33", "25 -0.15", "26 -0.15", "27 0.08", "28 0.05", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.1", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.14", "37 -0.15", "38 0.08", "39 0.14", "4 -0.34", "40 0.28", "41 -0.15", "42 1.16", "44 0.34", "45 0.66", "5 -0.34", "56 0.15", "57 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.36", "73 0.15", "79 0.5", "8 -0.65", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 142, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 10 cation", "1 11 cation", "1 12 acceptor", "1 43 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 45 anion", "5 1 12 19 20 24 rings", "6 10 11 13 14 15 16 rings", "6 18 21 22 25 26 27 rings", "6 28 29 30 33 34 36 rings", "6 31 32 35 37 38 41 rings" } } }, count { heavy-atom 45, 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 1 } } }