PC-Compounds ::= { { id { id cid 20956972 }, 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 }, element { f, o, n, n, 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, 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, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 29, 29, 29 }, aid2 { 27, 22, 10, 11, 14, 12, 13, 15, 6, 17, 18, 14, 8, 17, 18, 22, 23, 47, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 19, 41, 19, 20, 42, 21, 43, 44, 22, 45, 46, 24, 25, 27, 48, 28, 49, 27, 28, 29, 50, 51, 52, 53 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, 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, single, single, double, single, double, 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 }, conformers { { x { { -30461, 10, -4 }, { 8582, 10, -4 }, { -11135, 10, -4 }, { -38856, 10, -4 }, { 22371, 10, -4 }, { 10705, 10, -4 }, { 37519, 10, -4 }, { 43203, 10, -4 }, { 16707, 10, -4 }, { -19108, 10, -4 }, { -16164, 10, -4 }, { -33752, 10, -4 }, { -30873, 10, -4 }, { 959, 10, -4 }, { -52959, 10, -4 }, { 2664, 10, -4 }, { 25029, 10, -4 }, { 34015, 10, -4 }, { 14549, 10, -4 }, { 35509, 10, -4 }, { 32038, 10, -4 }, { 17656, 10, -4 }, { 509, 10, -3 }, { -7223, 10, -4 }, { 5953, 10, -4 }, { -17811, 10, -4 }, { -18673, 10, -4 }, { -5498, 10, -4 }, { -30034, 10, -4 }, { -15596, 10, -4 }, { -18327, 10, -4 }, { -14987, 10, -4 }, { -10505, 10, -4 }, { -39607, 10, -4 }, { -34715, 10, -4 }, { -31718, 10, -4 }, { -34588, 10, -4 }, { -56866, 10, -4 }, { -54569, 10, -4 }, { -58963, 10, -4 }, { -569, 10, -3 }, { 16126, 10, -4 }, { 29255, 10, -4 }, { 45876, 10, -4 }, { 33538, 10, -4 }, { 3892, 10, -3 }, { 25242, 10, -4 }, { -8685, 10, -4 }, { 15485, 10, -4 }, { -467, 10, -3 }, { -27633, 10, -4 }, { -35189, 10, -4 }, { -3686, 10, -3 } }, y { { -26577, 10, -4 }, { -9747, 10, -4 }, { 22009, 10, -4 }, { 23673, 10, -4 }, { 12208, 10, -4 }, { 15191, 10, -4 }, { 896, 10, -3 }, { 6219, 10, -4 }, { -1784, 10, -3 }, { 33052, 10, -4 }, { 15998, 10, -4 }, { 28822, 10, -4 }, { 12141, 10, -4 }, { 18802, 10, -4 }, { 19999, 10, -4 }, { 19551, 10, -4 }, { 1255, 10, -3 }, { 8207, 10, -4 }, { 16427, 10, -4 }, { 6537, 10, -4 }, { -7714, 10, -4 }, { -11794, 10, -4 }, { -22972, 10, -4 }, { -22252, 10, -4 }, { -28748, 10, -4 }, { -33087, 10, -4 }, { -27311, 10, -4 }, { -33805, 10, -4 }, { -38502, 10, -4 }, { 36851, 10, -4 }, { 41502, 10, -4 }, { 23136, 10, -4 }, { 7022, 10, -4 }, { 37564, 10, -4 }, { 21248, 10, -4 }, { 3887, 10, -4 }, { 8479, 10, -4 }, { 16552, 10, -4 }, { 1208, 10, -3 }, { 28696, 10, -4 }, { 22104, 10, -4 }, { 16657, 10, -4 }, { 1378, 10, -3 }, { 8729, 10, -4 }, { -8379, 10, -4 }, { -14972, 10, -4 }, { -18808, 10, -4 }, { -1798, 10, -3 }, { -29354, 10, -4 }, { -38263, 10, -4 }, { -43915, 10, -4 }, { -45507, 10, -4 }, { -30336, 10, -4 } }, z { { -7765, 10, -4 }, { -27806, 10, -4 }, { -834, 10, -4 }, { -7086, 10, -4 }, { 2501, 10, -4 }, { -3732, 10, -4 }, { 18065, 10, -4 }, { 5793, 10, -4 }, { -7309, 10, -4 }, { 4431, 10, -4 }, { -13156, 10, -4 }, { 5705, 10, -4 }, { -11499, 10, -4 }, { 4302, 10, -4 }, { -5883, 10, -4 }, { 19241, 10, -4 }, { 15982, 10, -4 }, { -3385, 10, -4 }, { 24531, 10, -4 }, { -1796, 10, -3 }, { -22694, 10, -4 }, { -19811, 10, -4 }, { -1067, 10, -4 }, { -758, 10, -3 }, { 116, 10, -2 }, { 11239, 10, -4 }, { -1427, 10, -4 }, { 17754, 10, -4 }, { 17852, 10, -4 }, { 14067, 10, -4 }, { -2539, 10, -4 }, { -21402, 10, -4 }, { -15829, 10, -4 }, { 8799, 10, -4 }, { 13601, 10, -4 }, { -4303, 10, -4 }, { -21146, 10, -4 }, { -15521, 10, -4 }, { 1523, 10, -4 }, { -2993, 10, -4 }, { 25631, 10, -4 }, { 35252, 10, -4 }, { -2332, 10, -3 }, { -20783, 10, -4 }, { -33538, 10, -4 }, { -18181, 10, -4 }, { -1853, 10, -4 }, { -17396, 10, -4 }, { 16789, 10, -4 }, { 27631, 10, -4 }, { 27066, 10, -4 }, { 11196, 10, -4 }, { 20417, 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 "013FC72C00000002" }, { 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 { 679379, 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 { 53362, 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 { "108634 29 18342739619592072390", "1100329 8 18121204394937626290", "11244481 83 11885370497579081989", "11387372 6 17905851870901318210", "11421498 54 17316781068234948338", "12156800 1 18188218696478658922", "12788726 201 18045791344661159340", "13165053 103 16550077003266923310", "13402501 40 18271523212506092431", "13726171 33 18046367458690271965", "14363568 33 16968317383202226325", "15324115 91 17972040236787550381", "20567600 347 18264202509100350161", "20691752 17 18263351500112194749", "20764821 26 18263357006777005547", "20905425 154 18271229582371286774", "21421861 104 17551511046445560569", "21452121 99 18408330981921398504", "22956985 138 17537706708545674579", "23419403 2 17845395364958580222", "238 59 17758704164165279576", "3052486 1 18187648032795499199", "35225 105 17903594718529206886", "508706 21 18337679719385779355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5488, 10, -1 }, { 692, 10, -2 }, { 526, 10, -2 }, { 238, 10, -2 }, { 242, 10, -2 }, { 431, 10, -2 }, { -9, 10, -2 }, { -446, 10, -2 }, { -156, 10, -2 }, { 567, 10, -2 }, { 237, 10, -2 }, { -167, 10, -2 }, { 26, 10, -2 }, { 201, 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 { 117833, 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 { 305, 10, 0 } } } } }, 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 { 2, 168, 110, 89, 143, 299, 22, 52, 127, 181, 34, 134, 41, 155, 18, 91, 130, 141, 156, 104, 190, 4, 115, 139, 211, 132, 66, 192, 285, 72, 264, 166, 54, 47, 40, 199, 98, 300, 318, 254, 61, 160, 185, 3, 84, 157, 231, 274, 184, 210, 180, 228, 165, 286, 124, 240, 150, 90, 315, 271, 164, 308, 175, 281, 297, 309, 275, 144, 103, 198, 270, 172, 140, 19, 85, 265, 56, 258, 126, 136, 176, 88, 108, 267, 273, 260, 21, 128, 203, 206, 289, 114, 220, 256, 241, 214, 121, 70, 229, 146, 153, 217, 319, 296, 233, 234, 194, 48, 147, 87, 236, 276, 62, 44, 310, 212, 73, 92, 137, 303, 138, 239, 101, 193, 227, 188, 38, 269, 10, 287, 171, 316, 284, 307, 105, 263, 125, 74, 321, 280, 53, 151, 120, 247, 133, 272, 261, 225, 278, 159, 67, 94, 1, 306, 216, 288, 95, 292, 60, 16, 215, 317, 78, 149, 169, 107, 55, 244, 312, 293, 219, 15, 122, 238, 174, 58, 252, 69, 64, 68, 76, 111, 262, 320, 201, 178, 255, 51, 23, 230, 5, 294, 246, 79, 8, 123, 205, 173, 290, 235, 13, 99, 7, 116, 222, 295, 32, 77, 43, 268, 191, 182, 83, 162, 9, 277, 102, 251, 248, 250, 161, 96, 113, 163, 187, 170, 24, 39, 118, 196, 179, 221, 75, 259, 86, 129, 59, 197, 57, 27, 37, 249, 242, 301, 207, 218, 195, 282, 209, 112, 49, 106, 100, 145, 154, 30, 279, 158, 97, 186, 224, 6, 71, 148, 63, 257, 81, 202, 189, 304, 29, 31, 33, 200, 253, 311, 12, 35, 305, 82, 177, 28, 223, 20, 26, 117, 232, 237, 243, 245, 302, 14, 46, 283, 142, 135, 119, 313, 226, 11, 266, 25, 314, 131, 213, 50, 152, 298, 45, 93, 167, 65, 291, 42, 208, 183, 80, 109, 17, 36, 204 } } } } }, 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 { "35", "1 -0.19", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.49", "15 0.27", "16 -0.14", "17 0.14", "18 0.01", "19 -0.11", "2 -0.57", "20 0.18", "21 0.06", "22 0.57", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.19", "28 -0.15", "29 0.14", "3 -0.79", "4 -0.81", "41 0.15", "42 0.15", "47 0.37", "48 0.15", "49 0.15", "5 0.51", "50 0.15", "6 -0.65", "7 -0.34", "8 -0.34", "9 -0.55" } }, { 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 { 72, 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 { "10", "1 2 acceptor", "1 4 cation", "1 9 donor", "3 3 6 14 cation", "3 5 7 17 cation", "3 5 8 18 cation", "5 5 7 8 17 18 rings", "6 23 24 25 26 27 28 rings", "6 3 4 10 11 12 13 rings", "6 5 6 14 16 17 19 rings" } } }, count { heavy-atom 29, 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 2 } } }