PC-Compounds ::= { { id { id cid 40920453 }, 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 }, element { s, o, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 15, 23, 26, 25, 27, 9, 10, 13, 28, 10, 12, 35, 12, 14, 16, 15, 16, 40, 11, 29, 30, 31, 32, 12, 15, 18, 33, 34, 17, 36, 37, 19, 38, 39, 20, 41, 21, 22, 42, 43, 23, 44, 24, 45, 25, 25, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -16759, 10, -4 }, { 21464, 10, -4 }, { -27569, 10, -4 }, { -532, 10, -2 }, { 40774, 10, -4 }, { 19825, 10, -4 }, { 2559, 10, -4 }, { 4211, 10, -4 }, { 33855, 10, -4 }, { 30911, 10, -4 }, { 20958, 10, -4 }, { 14416, 10, -4 }, { 52549, 10, -4 }, { -3904, 10, -4 }, { 15784, 10, -4 }, { -2825, 10, -4 }, { -11348, 10, -4 }, { 64582, 10, -4 }, { -22486, 10, -4 }, { 70591, 10, -4 }, { -19916, 10, -4 }, { -35349, 10, -4 }, { -30206, 10, -4 }, { -4564, 10, -3 }, { -43068, 10, -4 }, { -14161, 10, -4 }, { -66046, 10, -4 }, { 44267, 10, -4 }, { 41037, 10, -4 }, { 31902, 10, -4 }, { 27525, 10, -4 }, { 36122, 10, -4 }, { 49369, 10, -4 }, { 55084, 10, -4 }, { 15284, 10, -4 }, { 3659, 10, -4 }, { -10885, 10, -4 }, { -15558, 10, -4 }, { -4651, 10, -4 }, { 401, 10, -4 }, { 68683, 10, -4 }, { 79339, 10, -4 }, { 66918, 10, -4 }, { -976, 10, -3 }, { -37459, 10, -4 }, { -55367, 10, -4 }, { -13871, 10, -4 }, { -7174, 10, -4 }, { -11167, 10, -4 }, { -7288, 10, -3 }, { -69953, 10, -4 }, { -65977, 10, -4 } }, y { { 1108, 10, -3 }, { -19248, 10, -4 }, { -23736, 10, -4 }, { -15015, 10, -4 }, { 3696, 10, -4 }, { 15527, 10, -4 }, { 13603, 10, -4 }, { -4124, 10, -4 }, { -6651, 10, -4 }, { 10558, 10, -4 }, { -1714, 10, -4 }, { 9132, 10, -4 }, { -1902, 10, -4 }, { 25532, 10, -4 }, { -9256, 10, -4 }, { 6995, 10, -4 }, { 22457, 10, -4 }, { -3611, 10, -4 }, { 12444, 10, -4 }, { -15358, 10, -4 }, { -1188, 10, -4 }, { 1682, 10, -3 }, { -10446, 10, -4 }, { 7562, 10, -4 }, { -6072, 10, -4 }, { -2737, 10, -3 }, { -9716, 10, -4 }, { 11043, 10, -4 }, { -928, 10, -3 }, { -15441, 10, -4 }, { 3272, 10, -4 }, { 18824, 10, -4 }, { -11206, 10, -4 }, { 5281, 10, -4 }, { 23922, 10, -4 }, { 3332, 10, -3 }, { 29979, 10, -4 }, { 31796, 10, -4 }, { 1883, 10, -3 }, { -9021, 10, -4 }, { 5288, 10, -4 }, { -1595, 10, -3 }, { -24523, 10, -4 }, { -4014, 10, -4 }, { 27417, 10, -4 }, { 11682, 10, -4 }, { -38293, 10, -4 }, { -24531, 10, -4 }, { -23463, 10, -4 }, { -18215, 10, -4 }, { -3424, 10, -4 }, { -455, 10, -3 } }, z { { 28256, 10, -4 }, { 22993, 10, -4 }, { -9559, 10, -4 }, { -3267, 10, -4 }, { -7687, 10, -4 }, { -893, 10, -3 }, { 8499, 10, -4 }, { 24106, 10, -4 }, { 974, 10, -4 }, { -1674, 10, -3 }, { 7023, 10, -4 }, { 2241, 10, -4 }, { -15096, 10, -4 }, { 272, 10, -3 }, { 18674, 10, -4 }, { 19709, 10, -4 }, { -1025, 10, -3 }, { -6422, 10, -4 }, { -841, 10, -3 }, { -4232, 10, -4 }, { -9855, 10, -4 }, { -525, 10, -3 }, { -8138, 10, -4 }, { -3533, 10, -4 }, { -4977, 10, -4 }, { -12797, 10, -4 }, { -5, 10, -3 }, { -1378, 10, -4 }, { 8812, 10, -4 }, { -5279, 10, -4 }, { -2419, 10, -3 }, { -21671, 10, -4 }, { -1994, 10, -3 }, { -22982, 10, -4 }, { -12277, 10, -4 }, { 1162, 10, -4 }, { 9873, 10, -4 }, { -14202, 10, -4 }, { -18124, 10, -4 }, { 32154, 10, -4 }, { -1717, 10, -4 }, { 2149, 10, -4 }, { -8714, 10, -4 }, { -12396, 10, -4 }, { -4075, 10, -4 }, { -1079, 10, -4 }, { -13518, 10, -4 }, { -485, 10, -3 }, { -22582, 10, -4 }, { 943, 10, -4 }, { -812, 10, -3 }, { 9608, 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 "0270658500000001" }, { 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 { 884241, 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 { 66057, 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 { "11725454 13 13695585568230047020", "12035759 4 18408323268250033250", "12236239 1 18259988154425467132", "12467345 10 18334294236983973622", "12553582 1 18337935883856029095", "12633257 1 13398627268507764253", "12788726 201 18337951165075939929", "13103583 49 14764348262434294693", "13402501 40 17989492909019056918", "13726171 33 18337956666887159545", "13911987 19 15213025938063352156", "14251740 79 18202571657144071118", "14251764 3 13695581165598015724", "14251764 30 17988922292733433175", "14931854 50 17676199174308164143", "15183329 4 16443066085084743226", "15527383 91 14476957900318192432", "15537594 2 18187646877871328657", "17349148 13 17168692047668099920", "17357779 13 15938396995160390137", "17492 54 16008745827252626829", "1813 80 15195574515615224872", "20465049 17 18334860571150343871", "21267235 1 18335424586397436599", "21521239 73 18040435490927077654", "22393880 68 18114173108514742852", "22907989 373 17606653887304756453", "23175994 123 17060618914969340033", "23559900 14 17846487171093676969", "238 59 17385441033423917008", "2838139 119 14345792768905744510", "484989 97 17169007731515556106", "5104073 3 14763513600682582558", "513202 73 14116700643914674492", "5326457 24 18268990883083931094", "9862886 166 17847059974450843126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52196, 10, -2 }, { 1299, 10, -2 }, { 241, 10, -2 }, { 214, 10, -2 }, { 985, 10, -2 }, { 56, 10, -2 }, { -167, 10, -2 }, { 743, 10, -2 }, { 415, 10, -2 }, { -183, 10, -2 }, { 3, 10, -1 }, { 76, 10, -2 }, { -53, 10, -2 }, { -62, 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 { 1085036, 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 { 2995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 95, 105, 33, 7, 50, 106, 104, 11, 28, 25, 90, 111, 10, 69, 114, 29, 51, 47, 100, 98, 45, 107, 94, 93, 103, 91, 109, 96, 26, 20, 75, 68, 110, 55, 92, 6, 27, 64, 73, 3, 46, 8, 24, 52, 53, 59, 62, 12, 43, 78, 101, 99, 113, 70, 14, 76, 89, 44, 84, 54, 17, 102, 71, 48, 21, 2, 66, 23, 67, 5, 56, 85, 61, 112, 30, 22, 74, 77, 36, 80, 86, 63, 108, 38, 97, 60, 35, 79, 13, 37, 41, 87, 31, 81, 16, 58, 65, 4, 83, 19, 40, 72, 9, 49, 18, 32, 15, 88, 34, 39, 82, 57 } } } } }, 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 { "36", "1 -0.38", "10 0.87", "11 -0.12", "12 0.21", "13 0.64", "14 0.3", "15 0.62", "16 0.5", "17 0.14", "18 -0.29", "19 -0.14", "2 -0.57", "20 -0.3", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "28 0.45", "3 -0.36", "35 0.4", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.96", "6 -0.87", "7 -0.47", "8 -0.49", "9 0.64" } }, { 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 { 78, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 5 6 9 10 11 12 rings", "6 7 8 11 12 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 8 } } }