PC-Compounds ::= { { id { id cid 59088079 }, 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 }, element { s, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 19, 24, 15, 19, 42, 17, 19, 45, 6, 7, 8, 9, 10, 11, 25, 26, 27, 28, 29, 30, 31, 32, 33, 13, 34, 14, 35, 13, 14, 15, 36, 37, 38, 39, 17, 18, 40, 41, 43, 44, 20, 21, 22, 46, 23, 47, 24, 48, 24, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 16834, 10, -4 }, { 75192, 10, -4 }, { -355, 10, -4 }, { 21773, 10, -4 }, { -58153, 10, -4 }, { -45908, 10, -4 }, { -61046, 10, -4 }, { -70748, 10, -4 }, { -55978, 10, -4 }, { -38547, 10, -4 }, { -42145, 10, -4 }, { -23661, 10, -4 }, { -27423, 10, -4 }, { -31021, 10, -4 }, { -11762, 10, -4 }, { 22622, 10, -4 }, { 19815, 10, -4 }, { 36691, 10, -4 }, { 12325, 10, -4 }, { 46868, 10, -4 }, { 39522, 10, -4 }, { 59874, 10, -4 }, { 52528, 10, -4 }, { 62704, 10, -4 }, { -63127, 10, -4 }, { -52702, 10, -4 }, { -69859, 10, -4 }, { -70027, 10, -4 }, { -72414, 10, -4 }, { -79695, 10, -4 }, { -4692, 10, -3 }, { -54944, 10, -4 }, { -64428, 10, -4 }, { -41022, 10, -4 }, { -47694, 10, -4 }, { -21762, 10, -4 }, { -2818, 10, -3 }, { -1416, 10, -3 }, { -894, 10, -3 }, { 15522, 10, -4 }, { 20828, 10, -4 }, { -1725, 10, -4 }, { 26801, 10, -4 }, { 9763, 10, -4 }, { 31052, 10, -4 }, { 44789, 10, -4 }, { 31686, 10, -4 }, { 67801, 10, -4 }, { 54734, 10, -4 } }, y { { 36417, 10, -4 }, { -10561, 10, -4 }, { 16524, 10, -4 }, { 15476, 10, -4 }, { -13167, 10, -4 }, { -3941, 10, -4 }, { -21384, 10, -4 }, { -4734, 10, -4 }, { -23233, 10, -4 }, { -3601, 10, -4 }, { 4067, 10, -4 }, { 12756, 10, -4 }, { 4745, 10, -4 }, { 12415, 10, -4 }, { 21679, 10, -4 }, { -9249, 10, -4 }, { 3154, 10, -4 }, { -96, 10, -2 }, { 22203, 10, -4 }, { -15661, 10, -4 }, { -3867, 10, -4 }, { -15989, 10, -4 }, { -4194, 10, -4 }, { -10256, 10, -4 }, { -14931, 10, -4 }, { -2802, 10, -3 }, { -2777, 10, -3 }, { 611, 10, -4 }, { 2741, 10, -4 }, { -11048, 10, -4 }, { -29193, 10, -4 }, { -18271, 10, -4 }, { -30168, 10, -4 }, { -9617, 10, -4 }, { 399, 10, -3 }, { 4895, 10, -4 }, { 18607, 10, -4 }, { 31621, 10, -4 }, { 23083, 10, -4 }, { -9808, 10, -4 }, { -18237, 10, -4 }, { 7625, 10, -4 }, { 3544, 10, -4 }, { 2771, 10, -4 }, { 19589, 10, -4 }, { -20144, 10, -4 }, { 853, 10, -4 }, { -207, 10, -2 }, { 263, 10, -4 } }, z { { 4905, 10, -4 }, { 11017, 10, -4 }, { -2375, 10, -4 }, { -10377, 10, -4 }, { 329, 10, -4 }, { 1512, 10, -4 }, { 13097, 10, -4 }, { -2615, 10, -4 }, { -11175, 10, -4 }, { 13355, 10, -4 }, { -9272, 10, -4 }, { 3633, 10, -4 }, { 14415, 10, -4 }, { -8211, 10, -4 }, { 4759, 10, -4 }, { -9314, 10, -4 }, { -17762, 10, -4 }, { -3871, 10, -4 }, { -2866, 10, -4 }, { -1124, 10, -3 }, { 8525, 10, -4 }, { -6211, 10, -4 }, { 13555, 10, -4 }, { 6186, 10, -4 }, { 21712, 10, -4 }, { 15652, 10, -4 }, { 11725, 10, -4 }, { -1215, 10, -3 }, { 5232, 10, -4 }, { -3157, 10, -4 }, { -9544, 10, -4 }, { -20888, 10, -4 }, { -1201, 10, -3 }, { 22028, 10, -4 }, { -18607, 10, -4 }, { 23692, 10, -4 }, { -1668, 10, -3 }, { 796, 10, -4 }, { 15261, 10, -4 }, { -962, 10, -4 }, { -15348, 10, -4 }, { -7013, 10, -4 }, { -26206, 10, -4 }, { -22055, 10, -4 }, { -10741, 10, -4 }, { -20919, 10, -4 }, { 14391, 10, -4 }, { -11947, 10, -4 }, { 23209, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03859CCF00000001" }, { 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 { 618368, 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 { 30485, 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 { "10 15 14620794903267490347", "10074138 170 16986904275852420537", "105312 117 9439106659786425944", "10670039 82 13190329154803179775", "11069576 57 16661754476345668306", "12166972 35 18113339717133703740", "12390115 104 9511455624368648389", "12516196 113 18412263913576163492", "12596602 18 17346600742334002210", "13533116 47 18270118040693401185", "13782708 43 18113899398806897183", "13885169 86 11167644512898626826", "13944108 23 8646232331969463942", "14123256 34 18409456881395990935", "14251751 18 18413106182485298039", "14257110 125 8935001464818451021", "14341114 176 16128375944008531844", "14341114 328 14476955679482568236", "14848178 5 18408605842178968453", "14910302 57 17749382737262269541", "15052358 14 11025804163568304376", "15183329 4 14562528457732976322", "15188451 53 18408882915083303970", "15350500 55 12175353457333664315", "15728490 51 18272649095602344158", "17857418 61 18411984693509887957", "19377110 9 16845294977122471481", "20028762 73 18343585144319357486", "20567600 70 18410292536229432938", "21315763 87 18060421313400358538", "21774942 28 12757417350861903774", "23198884 109 15213021544644279879", "23559900 14 17458913763757620333", "23622692 118 18410295800378860205", "2747138 104 18201717337126026624", "3004659 81 18040719177358193829", "312425 54 17703239398981546787", "339767 52 17749392538193152706", "392239 28 16200424771501315398", "439807 62 17967821578549992827", "5104073 3 18130521824602684097", "5718773 13 18336826485250941359", "59682541 35 18272362088913348440", "59682541 52 15285352916702867146", "6438161 24 18342173402176185183", "6608658 132 11314300703160071659", "7808743 9 10591754377075433405", "7970288 3 18340773645641871406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48052, 10, -2 }, { 1936, 10, -2 }, { 292, 10, -2 }, { 145, 10, -2 }, { 128, 10, -2 }, { 219, 10, -2 }, { 5, 10, -2 }, { -1658, 10, -2 }, { 327, 10, -2 }, { 38, 10, -2 }, { -2, 10, -2 }, { 22, 10, -2 }, { -29, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 98706, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 282, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 147, 56, 81, 217, 71, 265, 44, 244, 241, 229, 131, 8, 50, 216, 128, 27, 124, 180, 106, 89, 262, 240, 43, 132, 105, 192, 171, 83, 158, 151, 169, 95, 111, 139, 242, 86, 67, 176, 41, 157, 228, 32, 55, 161, 232, 10, 115, 107, 35, 3, 53, 14, 103, 246, 188, 200, 254, 166, 248, 142, 191, 30, 73, 208, 194, 23, 80, 249, 57, 231, 269, 104, 39, 93, 135, 17, 40, 239, 225, 138, 259, 184, 51, 24, 19, 211, 88, 187, 204, 96, 20, 160, 134, 79, 148, 257, 47, 227, 45, 48, 218, 183, 252, 114, 121, 175, 65, 31, 236, 6, 108, 120, 127, 164, 172, 185, 174, 177, 70, 154, 91, 165, 220, 247, 199, 137, 122, 182, 87, 168, 258, 155, 263, 207, 58, 12, 144, 52, 223, 203, 215, 167, 149, 16, 4, 125, 75, 209, 195, 260, 234, 22, 62, 37, 60, 126, 233, 146, 61, 92, 130, 230, 141, 66, 97, 101, 15, 5, 74, 186, 145, 189, 136, 264, 116, 173, 38, 245, 143, 213, 117, 224, 69, 110, 11, 82, 197, 99, 140, 49, 33, 210, 90, 153, 261, 266, 206, 268, 72, 84, 152, 68, 205, 202, 255, 198, 159, 13, 267, 235, 256, 100, 150, 112, 162, 78, 64, 29, 181, 190, 42, 54, 21, 179, 237, 222, 85, 113, 119, 94, 193, 28, 59, 196, 46, 9, 250, 214, 238, 25, 102, 226, 251, 98, 109, 201, 34, 221, 76, 163, 129, 18, 36, 253, 212, 243, 170, 123, 178, 219, 26, 118, 7, 2, 77, 63, 133, 156 } } } } }, 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 { "31", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.44", "16 0.14", "17 0.3", "18 -0.14", "19 0.5", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "3 -0.73", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.73", "42 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "6 -0.14" } }, { 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 { 8, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 3 donor", "1 4 donor", "4 5 7 8 9 hydrophobe", "6 18 20 21 22 23 24 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 3 } } }