PC-Compounds ::= { { id { id cid 69439150 }, 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 }, element { f, f, f, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 38, 38, 39 }, aid2 { 37, 37, 37, 15, 16, 53, 17, 18, 17, 19, 18, 21, 56, 28, 38, 10, 11, 15, 40, 12, 41, 42, 13, 43, 44, 14, 45, 46, 14, 47, 48, 49, 50, 51, 52, 17, 54, 55, 20, 20, 22, 23, 24, 57, 58, 25, 59, 26, 60, 27, 61, 62, 26, 28, 63, 29, 30, 31, 32, 33, 34, 64, 36, 37, 35, 65, 66, 67, 68, 35, 69, 70, 39, 71, 39, 72, 73 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -60023, 10, -4 }, { -47177, 10, -4 }, { -42268, 10, -4 }, { 20927, 10, -4 }, { 799, 10, -3 }, { -9738, 10, -4 }, { 3437, 10, -4 }, { -62681, 10, -4 }, { 38855, 10, -4 }, { 46751, 10, -4 }, { 48263, 10, -4 }, { 55527, 10, -4 }, { 57039, 10, -4 }, { 64802, 10, -4 }, { 30573, 10, -4 }, { 13076, 10, -4 }, { 3112, 10, -4 }, { -1233, 10, -4 }, { -18688, 10, -4 }, { -148, 10, -2 }, { 17177, 10, -4 }, { -32188, 10, -4 }, { -24245, 10, -4 }, { 24904, 10, -4 }, { -41642, 10, -4 }, { -37669, 10, -4 }, { 39425, 10, -4 }, { -55579, 10, -4 }, { 48745, 10, -4 }, { 43476, 10, -4 }, { -60921, 10, -4 }, { 62115, 10, -4 }, { 44644, 10, -4 }, { 56848, 10, -4 }, { 66168, 10, -4 }, { -7442, 10, -3 }, { -52754, 10, -4 }, { -7577, 10, -3 }, { -82058, 10, -4 }, { 32032, 10, -4 }, { 39982, 10, -4 }, { 53084, 10, -4 }, { 54678, 10, -4 }, { 4243, 10, -3 }, { 6147, 10, -3 }, { 49158, 10, -4 }, { 50757, 10, -4 }, { 64037, 10, -4 }, { 7045, 10, -3 }, { 72124, 10, -4 }, { 37245, 10, -4 }, { 25334, 10, -4 }, { 14722, 10, -4 }, { 773, 10, -3 }, { 1965, 10, -3 }, { -1979, 10, -4 }, { 21638, 10, -4 }, { 17682, 10, -4 }, { -35393, 10, -4 }, { -21604, 10, -4 }, { 24076, 10, -4 }, { 20114, 10, -4 }, { -44886, 10, -4 }, { 36332, 10, -4 }, { 695, 10, -2 }, { 39265, 10, -4 }, { 38551, 10, -4 }, { 53403, 10, -4 }, { 60002, 10, -4 }, { 76578, 10, -4 }, { -79187, 10, -4 }, { -81283, 10, -4 }, { -92598, 10, -4 } }, y { { 11255, 10, -4 }, { -5342, 10, -4 }, { 14803, 10, -4 }, { 22503, 10, -4 }, { -518, 10, -3 }, { 11042, 10, -4 }, { -27234, 10, -4 }, { -2533, 10, -4 }, { 37635, 10, -4 }, { 26217, 10, -4 }, { 48868, 10, -4 }, { 31261, 10, -4 }, { 53873, 10, -4 }, { 42484, 10, -4 }, { 32434, 10, -4 }, { 17445, 10, -4 }, { 7046, 10, -4 }, { -14176, 10, -4 }, { 1811, 10, -4 }, { -11335, 10, -4 }, { -30917, 10, -4 }, { 5033, 10, -4 }, { -20904, 10, -4 }, { -26946, 10, -4 }, { -4426, 10, -4 }, { -1741, 10, -3 }, { -31035, 10, -4 }, { -697, 10, -4 }, { -23652, 10, -4 }, { -4238, 10, -3 }, { 4304, 10, -4 }, { -27614, 10, -4 }, { -1147, 10, -3 }, { -46343, 10, -4 }, { -3896, 10, -3 }, { 7634, 10, -4 }, { 6204, 10, -4 }, { 815, 10, -4 }, { 5885, 10, -4 }, { 41847, 10, -4 }, { 18574, 10, -4 }, { 21276, 10, -4 }, { 45285, 10, -4 }, { 57249, 10, -4 }, { 22973, 10, -4 }, { 34873, 10, -4 }, { 588, 10, -2 }, { 61424, 10, -4 }, { 46311, 10, -4 }, { 38497, 10, -4 }, { 28077, 10, -4 }, { 40845, 10, -4 }, { 26676, 10, -4 }, { 25648, 10, -4 }, { 12857, 10, -4 }, { -32575, 10, -4 }, { -26923, 10, -4 }, { -41825, 10, -4 }, { 15186, 10, -4 }, { -31174, 10, -4 }, { -16201, 10, -4 }, { -3162, 10, -3 }, { -24903, 10, -4 }, { -48255, 10, -4 }, { -21983, 10, -4 }, { -14163, 10, -4 }, { -472, 10, -3 }, { -5629, 10, -4 }, { -55181, 10, -4 }, { -42049, 10, -4 }, { 11601, 10, -4 }, { -737, 10, -4 }, { 8411, 10, -4 } }, z { { 30687, 10, -4 }, { 25007, 10, -4 }, { 18647, 10, -4 }, { -8126, 10, -4 }, { -12278, 10, -4 }, { -14069, 10, -4 }, { -5452, 10, -4 }, { -15155, 10, -4 }, { -854, 10, -4 }, { 5689, 10, -4 }, { -5419, 10, -4 }, { 17122, 10, -4 }, { 6032, 10, -4 }, { 12568, 10, -4 }, { -12588, 10, -4 }, { -19315, 10, -4 }, { -14925, 10, -4 }, { -837, 10, -3 }, { -10138, 10, -4 }, { -7084, 10, -4 }, { -6531, 10, -4 }, { -8968, 10, -4 }, { -2983, 10, -4 }, { 604, 10, -3 }, { -4896, 10, -4 }, { -19, 10, -2 }, { 5605, 10, -4 }, { -3798, 10, -4 }, { -1688, 10, -4 }, { 12634, 10, -4 }, { 7968, 10, -4 }, { -195, 10, -3 }, { -9293, 10, -4 }, { 12373, 10, -4 }, { 5081, 10, -4 }, { 8088, 10, -4 }, { 20295, 10, -4 }, { -14657, 10, -4 }, { -3398, 10, -4 }, { 6668, 10, -4 }, { 9676, 10, -4 }, { -1791, 10, -4 }, { -13572, 10, -4 }, { -9417, 10, -4 }, { 21133, 10, -4 }, { 25291, 10, -4 }, { 13556, 10, -4 }, { 2278, 10, -4 }, { 21142, 10, -4 }, { 5437, 10, -4 }, { -20134, 10, -4 }, { -17303, 10, -4 }, { -119, 10, -3 }, { -24265, 10, -4 }, { -26805, 10, -4 }, { 1246, 10, -4 }, { -15689, 10, -4 }, { -7634, 10, -4 }, { -11295, 10, -4 }, { -668, 10, -4 }, { 804, 10, -3 }, { 14762, 10, -4 }, { 1257, 10, -4 }, { 1834, 10, -3 }, { -7596, 10, -4 }, { -18418, 10, -4 }, { -3225, 10, -4 }, { -12362, 10, -4 }, { 17841, 10, -4 }, { 4873, 10, -4 }, { 17006, 10, -4 }, { -23872, 10, -4 }, { -3538, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04238EAE00000001" }, { 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 { 1002985, 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 { 55999, 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 { "10050765 1 18337950207636148423", "11297750 10 17969491616152827244", "12440605 4 18194405721845527211", "12677640 9 17980476767832932660", "12977781 61 17750250247103892323", "13383668 251 18187919621090245663", "13540713 5 18200861993893630991", "13751561 76 17894907417740809170", "14739800 52 17917429869136651041", "14849402 71 18411421687869792706", "15347590 135 17969768698143502370", "15400415 2 17904195185561016484", "15439362 3 18336259150061570644", "15927050 60 18194962083545483054", "16096371 109 18336269049835484024", "21987483 16 18337115678669206651", "22223350 30 17896053176738515402", "22311459 1 18338232648832892055", "23559900 14 16805617945331517887", "249057 25 17846500310131299465", "249999 5 18409162247193172148", "3411729 13 18342456001975190380", "394071 54 18408879646813573922", "4149490 64 18335426777617351531", "5385378 56 18337667615804007596", "58083652 198 18115308864912573827", "9896288 288 17761213615416221382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75588, 10, -2 }, { 2213, 10, -2 }, { 705, 10, -2 }, { 188, 10, -2 }, { 2536, 10, -2 }, { 32, 10, -1 }, { -98, 10, -2 }, { 513, 10, -2 }, { -753, 10, -2 }, { -2593, 10, -2 }, { -196, 10, -2 }, { 212, 10, -2 }, { 78, 10, -2 }, { -98, 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 { 1638277, 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 { 4151, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 67, 86, 99, 134, 76, 92, 105, 95, 56, 53, 108, 87, 28, 114, 129, 127, 57, 59, 20, 26, 135, 103, 109, 64, 40, 42, 2, 118, 91, 131, 46, 25, 22, 49, 94, 27, 93, 81, 54, 41, 7, 19, 130, 116, 102, 39, 71, 34, 101, 88, 66, 9, 74, 12, 136, 50, 11, 61, 33, 38, 30, 133, 120, 52, 80, 32, 62, 16, 3, 23, 110, 51, 69, 58, 15, 125, 78, 70, 83, 115, 73, 21, 29, 123, 113, 24, 121, 72, 13, 104, 37, 98, 82, 79, 36, 117, 44, 48, 100, 128, 65, 107, 111, 63, 126, 8, 17, 75, 47, 60, 124, 45, 43, 6, 89, 132, 77, 5, 10, 84, 55, 31, 68, 85, 119, 18, 35, 106, 96, 97, 90, 122, 4, 112, 14 } } } } }, 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 { "43", "1 -0.34", "15 0.27", "16 0.41", "17 0.48", "18 0.41", "19 0.31", "2 -0.34", "21 0.37", "22 -0.15", "23 -0.15", "24 0.14", "26 -0.15", "27 -0.14", "28 0.31", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 1.16", "38 0.16", "39 -0.15", "4 -0.9", "5 -0.62", "53 0.36", "56 0.4", "59 0.15", "6 -0.62", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.87", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.62" } }, { 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 { 112, 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 { "11", "1 4 cation", "1 4 donor", "1 7 donor", "1 8 acceptor", "3 5 6 17 cation", "3 5 7 18 cation", "6 19 20 22 23 25 26 rings", "6 27 29 30 32 34 35 rings", "6 5 6 17 18 19 20 rings", "6 8 28 31 36 38 39 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 39, 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 27 } } }