PC-Compounds ::= { { id { id cid 3151565 }, 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 }, element { o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 16, 17, 29, 47, 29, 8, 14, 32, 9, 15, 33, 16, 34, 17, 35, 11, 12, 13, 30, 14, 16, 15, 17, 18, 21, 22, 20, 31, 20, 23, 36, 37, 38, 39, 40, 41, 42, 24, 25, 26, 43, 27, 44, 28, 29, 28, 45, 46 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 5216, 10, -4 }, { -33027, 10, -4 }, { -8256, 10, -4 }, { 64532, 10, -4 }, { 4404, 10, -3 }, { -52716, 10, -4 }, { -16001, 10, -4 }, { -51224, 10, -4 }, { -11277, 10, -4 }, { -1797, 10, -3 }, { -31794, 10, -4 }, { -16581, 10, -4 }, { -7241, 10, -4 }, { -41265, 10, -4 }, { -18833, 10, -4 }, { -38342, 10, -4 }, { -1151, 10, -3 }, { -8243, 10, -4 }, { 12971, 10, -4 }, { 5166, 10, -4 }, { -4062, 10, -3 }, { -23499, 10, -4 }, { 2712, 10, -3 }, { 32084, 10, -4 }, { 36033, 10, -4 }, { 45831, 10, -4 }, { 49781, 10, -4 }, { 5468, 10, -3 }, { 50941, 10, -4 }, { -15586, 10, -4 }, { -17083, 10, -4 }, { -61754, 10, -4 }, { -14393, 10, -4 }, { -58676, 10, -4 }, { -853, 10, -3 }, { 8552, 10, -4 }, { -48105, 10, -4 }, { -30841, 10, -4 }, { -42637, 10, -4 }, { -16108, 10, -4 }, { -25122, 10, -4 }, { -32951, 10, -4 }, { 25339, 10, -4 }, { 32536, 10, -4 }, { 56669, 10, -4 }, { 65452, 10, -4 }, { 67876, 10, -4 } }, y { { 5235, 10, -4 }, { 9982, 10, -4 }, { -3717, 10, -4 }, { -15252, 10, -4 }, { -24347, 10, -4 }, { 11576, 10, -4 }, { -34264, 10, -4 }, { 13427, 10, -4 }, { -26837, 10, -4 }, { -43, 10, -3 }, { 4807, 10, -4 }, { -1323, 10, -3 }, { 988, 10, -3 }, { 6207, 10, -4 }, { -26144, 10, -4 }, { 9649, 10, -4 }, { -13529, 10, -4 }, { 22605, 10, -4 }, { 15798, 10, -4 }, { 26721, 10, -4 }, { 2545, 10, -4 }, { -31999, 10, -4 }, { 13365, 10, -4 }, { 806, 10, -4 }, { 2354, 10, -3 }, { -1556, 10, -4 }, { 21177, 10, -4 }, { 863, 10, -3 }, { -14645, 10, -4 }, { -3031, 10, -4 }, { 28652, 10, -4 }, { 1101, 10, -3 }, { -44205, 10, -4 }, { 17229, 10, -4 }, { -3108, 10, -3 }, { 36494, 10, -4 }, { -5104, 10, -4 }, { -1379, 10, -4 }, { 11316, 10, -4 }, { -39087, 10, -4 }, { -24368, 10, -4 }, { -37328, 10, -4 }, { -7265, 10, -4 }, { 33424, 10, -4 }, { 29111, 10, -4 }, { 7227, 10, -4 }, { -24113, 10, -4 } }, z { { -298, 10, -3 }, { 18077, 10, -4 }, { 22709, 10, -4 }, { -6493, 10, -4 }, { -1024, 10, -3 }, { -9664, 10, -4 }, { 9799, 10, -4 }, { 3673, 10, -4 }, { 20097, 10, -4 }, { -5788, 10, -4 }, { -5461, 10, -4 }, { 2154, 10, -4 }, { -2126, 10, -4 }, { -14906, 10, -4 }, { -854, 10, -4 }, { 7108, 10, -4 }, { 16243, 10, -4 }, { 1736, 10, -4 }, { 62, 10, -3 }, { 3618, 10, -4 }, { -29304, 10, -4 }, { -13701, 10, -4 }, { 524, 10, -4 }, { -3099, 10, -4 }, { 406, 10, -3 }, { -3186, 10, -4 }, { 3976, 10, -4 }, { 352, 10, -4 }, { -6944, 10, -4 }, { -16196, 10, -4 }, { 3102, 10, -4 }, { -14134, 10, -4 }, { 9027, 10, -4 }, { 9352, 10, -4 }, { 28854, 10, -4 }, { 6757, 10, -4 }, { -31618, 10, -4 }, { -3221, 10, -3 }, { -35542, 10, -4 }, { -17574, 10, -4 }, { -21361, 10, -4 }, { -12243, 10, -4 }, { -5878, 10, -4 }, { 6932, 10, -4 }, { 6732, 10, -4 }, { 425, 10, -4 }, { -9048, 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 "003016CD00000001" }, { 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 { 804745, 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 { 74345, 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 { "10254770 206 18048018689776308106", "10369192 42 13767935607023481626", "105312 117 17313649495830787199", "10764073 3 17973198177561956643", "107951 10 16950288385893307643", "10906281 52 18200612344376630628", "11578080 2 17129010879000493129", "12555020 224 18411132524278993871", "12596602 18 15554436393659219166", "12643181 29 18335422349194754938", "12788726 201 18338795590322492216", "12969540 114 18114173112719564613", "13135754 10 16806467961865795811", "13533116 47 18060136518703929040", "13544592 145 18334012783365989500", "13583140 156 17488180594251489832", "1361 2 18059572417388478494", "140371 6 18410294761176609804", "14790565 3 18266178318885452841", "17349148 13 17632583755262345452", "19930381 70 17837497345066284694", "20511986 3 17417514848700558780", "21033648 29 18114726201349999325", "23559900 14 18410291450188743624", "3298306 158 17822282432030614475", "3383291 50 18410013212821121066", "340366 18 17603591858589136476", "3729539 64 18043807585256686194", "4015057 19 18272079547999505032", "404807 14 15691280300022351134", "4073 2 18338234990043112152", "4403749 210 17982154928426399792", "508706 21 17968942014847244738", "5104073 3 18266735960712756832", "5309563 4 17400367135947708178", "550186 7 16081917128069938661", "58260988 521 17604736394897010187", "59755656 520 18411414030159271613", "6138700 20 18338519608075910455", "7399639 24 17257653846408060464", "9709674 26 18336828710064703424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54754, 10, -2 }, { 121, 10, -1 }, { 345, 10, -2 }, { 169, 10, -2 }, { 1239, 10, -2 }, { 236, 10, -2 }, { 7, 10, -2 }, { -91, 10, -2 }, { 407, 10, -2 }, { 16, 10, -2 }, { -42, 10, -2 }, { -238, 10, -2 }, { 63, 10, -2 }, { 122, 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 { 1220963, 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 { 2942, 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, 262, 124, 238, 135, 291, 294, 132, 341, 340, 346, 146, 248, 348, 292, 239, 265, 320, 293, 198, 141, 307, 345, 222, 236, 260, 100, 338, 251, 181, 89, 314, 156, 177, 224, 334, 344, 125, 225, 189, 241, 322, 301, 65, 221, 263, 280, 321, 44, 179, 300, 117, 305, 85, 226, 247, 199, 39, 17, 255, 268, 329, 145, 157, 287, 105, 109, 266, 213, 336, 325, 303, 313, 209, 215, 211, 176, 151, 223, 112, 171, 323, 235, 304, 115, 108, 216, 172, 298, 195, 136, 175, 217, 299, 83, 267, 88, 275, 9, 324, 309, 25, 111, 350, 253, 331, 14, 257, 193, 152, 252, 330, 311, 103, 202, 164, 258, 66, 185, 337, 123, 150, 52, 191, 316, 6, 91, 249, 192, 290, 114, 219, 214, 339, 49, 78, 319, 121, 197, 200, 7, 161, 332, 206, 207, 242, 154, 227, 69, 96, 166, 326, 58, 210, 342, 93, 333, 220, 60, 182, 144, 250, 131, 155, 126, 347, 26, 231, 45, 56, 328, 186, 284, 143, 81, 218, 261, 272, 259, 130, 233, 169, 159, 61, 128, 281, 87, 237, 232, 139, 102, 254, 138, 245, 53, 55, 137, 302, 187, 168, 335, 147, 149, 246, 68, 278, 142, 327, 229, 282, 310, 208, 140, 22, 127, 118, 18, 30, 57, 184, 228, 41, 33, 170, 276, 306, 31, 158, 113, 76, 188, 165, 308, 11, 274, 43, 286, 279, 116, 5, 120, 92, 119, 75, 59, 19, 122, 67, 285, 95, 51, 167, 178, 317, 106, 101, 205, 240, 243, 97, 244, 42, 110, 77, 271, 99, 264, 288, 54, 269, 71, 160, 315, 180, 34, 190, 196, 32, 47, 349, 86, 162, 133, 318, 183, 234, 273, 148, 295, 80, 82, 79, 20, 36, 98, 21, 312, 70, 8, 204, 62, 129, 107, 13, 163, 16, 37, 24, 343, 73, 15, 72, 173, 230, 283, 27, 203, 256, 4, 194, 153, 289, 74, 12, 174, 90, 2, 201, 134, 35, 212, 104, 277, 63, 64, 28, 46, 50, 23, 3, 94, 296, 10, 40, 84, 29, 297, 38, 270, 48 } } } } }, 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 { "40", "1 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 0.14", "22 0.14", "23 0.05", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.57", "31 0.15", "32 0.4", "33 0.4", "34 0.37", "35 0.37", "36 0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 5, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "3 4 5 29 anion", "5 1 13 18 19 20 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 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 15 } } }