PC-Compounds ::= { { id { id cid 66921364 }, 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 }, element { s, 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, 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, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 5, 14, 13, 11, 12, 8, 37, 38, 13, 15, 39, 9, 10, 13, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 16, 17, 21, 22, 18, 40, 19, 41, 20, 42, 20, 43, 26, 24, 44, 25, 45, 24, 25, 27, 46, 47, 48, 49, 50, 28, 51, 52, 53, 54, 55 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4114, 10, -3 }, { -5874, 10, -4 }, { 43486, 10, -4 }, { 51761, 10, -4 }, { 27632, 10, -4 }, { -6011, 10, -4 }, { -18627, 10, -4 }, { 1758, 10, -4 }, { 676, 10, -3 }, { 13536, 10, -4 }, { 16323, 10, -4 }, { 22948, 10, -4 }, { -7917, 10, -4 }, { 34512, 10, -4 }, { -29654, 10, -4 }, { 27894, 10, -4 }, { 35868, 10, -4 }, { 22632, 10, -4 }, { 30607, 10, -4 }, { 23991, 10, -4 }, { -39609, 10, -4 }, { -30568, 10, -4 }, { -51392, 10, -4 }, { -50478, 10, -4 }, { -41437, 10, -4 }, { 18364, 10, -4 }, { -6301, 10, -3 }, { -74636, 10, -4 }, { -1276, 10, -4 }, { 12215, 10, -4 }, { 19305, 10, -4 }, { 10072, 10, -4 }, { 10965, 10, -4 }, { 20087, 10, -4 }, { 31509, 10, -4 }, { 17966, 10, -4 }, { -13777, 10, -4 }, { -9932, 10, -4 }, { -19018, 10, -4 }, { 26692, 10, -4 }, { 4097, 10, -3 }, { 17503, 10, -4 }, { 31738, 10, -4 }, { -39021, 10, -4 }, { -23259, 10, -4 }, { -58178, 10, -4 }, { -42052, 10, -4 }, { 25835, 10, -4 }, { 9471, 10, -4 }, { 15314, 10, -4 }, { -599, 10, -2 }, { -66445, 10, -4 }, { -78278, 10, -4 }, { -82947, 10, -4 }, { -71646, 10, -4 } }, y { { 5897, 10, -4 }, { 771, 10, -3 }, { 657, 10, -3 }, { 8577, 10, -4 }, { 15703, 10, -4 }, { 39252, 10, -4 }, { 16323, 10, -4 }, { 27087, 10, -4 }, { 26768, 10, -4 }, { 26404, 10, -4 }, { 15117, 10, -4 }, { 14757, 10, -4 }, { 15827, 10, -4 }, { -1005, 10, -3 }, { 7478, 10, -4 }, { -17291, 10, -4 }, { -15398, 10, -4 }, { -29881, 10, -4 }, { -27988, 10, -4 }, { -3523, 10, -3 }, { 9463, 10, -4 }, { -3222, 10, -4 }, { -9954, 10, -4 }, { 747, 10, -4 }, { -11937, 10, -4 }, { -48691, 10, -4 }, { -19281, 10, -4 }, { -14757, 10, -4 }, { 26399, 10, -4 }, { 361, 10, -2 }, { 35741, 10, -4 }, { 25609, 10, -4 }, { 5616, 10, -4 }, { 15996, 10, -4 }, { 15453, 10, -4 }, { 5204, 10, -4 }, { 40129, 10, -4 }, { 39178, 10, -4 }, { 23869, 10, -4 }, { -1331, 10, -3 }, { -994, 10, -3 }, { -35429, 10, -4 }, { -32054, 10, -4 }, { 17762, 10, -4 }, { -5395, 10, -4 }, { 241, 10, -3 }, { -20232, 10, -4 }, { -56435, 10, -4 }, { -50743, 10, -4 }, { -49381, 10, -4 }, { -29371, 10, -4 }, { -20196, 10, -4 }, { -4879, 10, -4 }, { -21836, 10, -4 }, { -14173, 10, -4 } }, z { { 6534, 10, -4 }, { -16266, 10, -4 }, { 20792, 10, -4 }, { -2917, 10, -4 }, { 2632, 10, -4 }, { -7183, 10, -4 }, { 1535, 10, -4 }, { -4733, 10, -4 }, { 979, 10, -3 }, { -14573, 10, -4 }, { 12336, 10, -4 }, { -11495, 10, -4 }, { -7299, 10, -4 }, { 2886, 10, -4 }, { 2204, 10, -4 }, { 12803, 10, -4 }, { -9926, 10, -4 }, { 9907, 10, -4 }, { -1282, 10, -3 }, { -2903, 10, -4 }, { 1177, 10, -3 }, { -6699, 10, -4 }, { 3534, 10, -4 }, { 12434, 10, -4 }, { -6034, 10, -4 }, { -5998, 10, -4 }, { 4245, 10, -4 }, { -4554, 10, -4 }, { 1722, 10, -3 }, { 11822, 10, -4 }, { -13948, 10, -4 }, { -24959, 10, -4 }, { 11427, 10, -4 }, { 22578, 10, -4 }, { -18293, 10, -4 }, { -13269, 10, -4 }, { -671, 10, -4 }, { -16587, 10, -4 }, { 8321, 10, -4 }, { 22838, 10, -4 }, { -1781, 10, -3 }, { 17719, 10, -4 }, { -22835, 10, -4 }, { 18765, 10, -4 }, { -14361, 10, -4 }, { 19922, 10, -4 }, { -13031, 10, -4 }, { -3999, 10, -4 }, { 58, 10, -4 }, { -16496, 10, -4 }, { 126, 10, -3 }, { 14625, 10, -4 }, { -1533, 10, -4 }, { -3765, 10, -4 }, { -15074, 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 "03FD239400000001" }, { 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 { 606273, 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 { 50768, 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 { "10928967 22 17902526890981383283", "11421498 54 18202009815513953672", "12107183 9 17983311330816348105", "12553582 1 18409160026331310452", "12596602 18 17418380215817055249", "12623949 98 17988655042588440438", "12892183 10 17989485203858426385", "13122387 1 18266735779612116126", "13150687 139 17825695463186530428", "13402501 40 18261111910706032386", "13533116 47 18341897450411125715", "13583140 156 17774704416519237241", "1361 2 18411702101842589891", "14251740 57 18273222966898353295", "14429115 67 18411700980892152263", "14863182 85 18409733988976192820", "15003188 105 18113613439668747170", "15664445 248 17894642426558988412", "15927050 60 17545044166049282004", "17492 89 18194119620887799526", "17818456 19 17985562052403519785", "1813 80 17967256386011934405", "19301679 30 18335144181310967241", "1979834 28 18412537738778465338", "20028762 73 18269837665117379342", "20715895 44 8142084243162928462", "20764821 26 18189068649021645243", "20775530 9 18121781617141075462", "21033648 29 14333134009899190761", "21197605 99 18121222244816589579", "21285901 2 17894906321933271845", "21315759 227 17975405824816503862", "21315764 119 14129324179619958203", "21344244 181 18129680672727613174", "23379529 103 17332535570870445454", "23466295 7 17476367101941178430", "3117164 225 17984151357467970633", "3737641 26 18270404875989315190", "3886686 26 17840320926066152571", "46194498 28 17386284419288565965", "463206 1 18267862981215620795", "5309563 4 18409730625436681191", "86090 222 18411139164409736146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54753, 10, -2 }, { 1289, 10, -2 }, { 491, 10, -2 }, { 146, 10, -2 }, { 2289, 10, -2 }, { 299, 10, -2 }, { 15, 10, -2 }, { 813, 10, -2 }, { 198, 10, -2 }, { -41, 10, -1 }, { -115, 10, -2 }, { -82, 10, -2 }, { -28, 10, -2 }, { 21, 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 { 1148402, 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 { 3099, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 183, 162, 265, 178, 154, 47, 315, 309, 69, 319, 133, 219, 201, 323, 204, 90, 317, 187, 225, 74, 327, 196, 310, 268, 131, 334, 164, 107, 303, 99, 38, 189, 274, 179, 168, 289, 134, 167, 218, 306, 41, 136, 312, 214, 148, 314, 151, 83, 17, 111, 68, 96, 329, 230, 273, 94, 241, 89, 49, 197, 57, 205, 81, 331, 173, 175, 65, 186, 58, 238, 252, 181, 80, 217, 34, 150, 53, 7, 105, 97, 228, 220, 277, 261, 188, 318, 37, 210, 155, 305, 72, 176, 251, 258, 127, 3, 253, 139, 215, 14, 144, 171, 308, 182, 48, 264, 223, 247, 321, 137, 130, 46, 28, 149, 165, 128, 276, 116, 85, 119, 242, 13, 159, 8, 103, 244, 332, 293, 122, 117, 249, 73, 307, 158, 192, 260, 4, 87, 166, 106, 283, 62, 55, 213, 269, 113, 266, 12, 102, 124, 135, 291, 169, 227, 39, 75, 88, 180, 112, 118, 123, 153, 257, 98, 115, 284, 184, 259, 295, 208, 67, 211, 324, 221, 20, 104, 193, 84, 16, 44, 243, 267, 26, 311, 292, 200, 78, 245, 147, 285, 10, 216, 300, 18, 120, 101, 54, 233, 160, 52, 156, 279, 199, 226, 11, 287, 63, 177, 174, 325, 207, 121, 146, 302, 299, 248, 29, 42, 110, 76, 114, 195, 21, 51, 66, 222, 212, 2, 109, 281, 61, 140, 64, 326, 246, 239, 313, 143, 59, 235, 100, 125, 126, 132, 224, 129, 316, 294, 278, 25, 70, 35, 203, 328, 297, 229, 43, 240, 296, 108, 232, 157, 280, 60, 231, 138, 91, 320, 145, 56, 152, 30, 191, 209, 271, 322, 50, 290, 250, 237, 45, 79, 33, 86, 286, 71, 93, 172, 270, 31, 288, 24, 22, 170, 15, 262, 236, 27, 77, 202, 40, 272, 333, 82, 263, 185, 161, 256, 194, 298, 254, 206, 36, 9, 255, 275, 282, 163, 234, 198, 190, 95, 304, 330, 19, 92, 142, 141, 32, 5, 23, 301, 6 } } } } }, 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 1.45", "11 0.36", "12 0.36", "13 0.57", "14 -0.01", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "3 -0.65", "37 0.36", "38 0.36", "39 0.37", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.85", "6 -0.99", "7 -0.55", "8 0.33" } }, { 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 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "6 14 16 17 18 19 20 rings", "6 15 21 22 23 24 25 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 } } }