PC-Compounds ::= { { id { id cid 442416 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 14, 18, 14, 25, 18, 23, 15, 48, 19, 51, 21, 52, 22, 53, 24, 27, 26, 54, 27, 33, 59, 13, 14, 16, 34, 15, 20, 35, 36, 17, 37, 17, 24, 38, 19, 39, 21, 40, 25, 41, 22, 42, 23, 43, 26, 44, 45, 46, 47, 49, 50, 28, 29, 30, 31, 55, 32, 56, 33, 57, 33, 58 }, order { single, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 16, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 20, bottom 15, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 2, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 19, bottom 3, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 22, bottom 19, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 21, bottom 23, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 26, below 44, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -10091, 10, -4 }, { -26884, 10, -4 }, { 3187, 10, -4 }, { -5804, 10, -3 }, { 8014, 10, -4 }, { 35282, 10, -4 }, { 34892, 10, -4 }, { -5022, 10, -4 }, { 2264, 10, -4 }, { 5104, 10, -4 }, { 53137, 10, -4 }, { -32088, 10, -4 }, { -45674, 10, -4 }, { -21839, 10, -4 }, { -45226, 10, -4 }, { -2825, 10, -3 }, { -35483, 10, -4 }, { -397, 10, -4 }, { 11821, 10, -4 }, { -48426, 10, -4 }, { 23305, 10, -4 }, { 25792, 10, -4 }, { 12708, 10, -4 }, { -17678, 10, -4 }, { -395, 10, -2 }, { 14749, 10, -4 }, { 558, 10, -3 }, { 18173, 10, -4 }, { 30028, 10, -4 }, { 17638, 10, -4 }, { 41864, 10, -4 }, { 29474, 10, -4 }, { 41587, 10, -4 }, { -3358, 10, -3 }, { -53684, 10, -4 }, { -19019, 10, -4 }, { -4177, 10, -3 }, { -34296, 10, -4 }, { -4589, 10, -4 }, { 15086, 10, -4 }, { -58203, 10, -4 }, { 21388, 10, -4 }, { 30503, 10, -4 }, { 8436, 10, -4 }, { -19898, 10, -4 }, { -1746, 10, -3 }, { -41593, 10, -4 }, { -64144, 10, -4 }, { 21782, 10, -4 }, { 18376, 10, -4 }, { 5163, 10, -4 }, { 33497, 10, -4 }, { 30753, 10, -4 }, { 3786, 10, -4 }, { 30365, 10, -4 }, { 8355, 10, -4 }, { 51235, 10, -4 }, { 29197, 10, -4 }, { 60529, 10, -4 } }, y { { -6744, 10, -4 }, { -21531, 10, -4 }, { -15734, 10, -4 }, { 14569, 10, -4 }, { -16867, 10, -4 }, { -19478, 10, -4 }, { -34064, 10, -4 }, { 21693, 10, -4 }, { -26233, 10, -4 }, { 36958, 10, -4 }, { 13787, 10, -4 }, { 2723, 10, -4 }, { 476, 10, -4 }, { -8192, 10, -4 }, { 9062, 10, -4 }, { 1635, 10, -3 }, { 19752, 10, -4 }, { -16724, 10, -4 }, { -14427, 10, -4 }, { -13959, 10, -4 }, { -23773, 10, -4 }, { -23628, 10, -4 }, { -25642, 10, -4 }, { 24589, 10, -4 }, { -23502, 10, -4 }, { -24369, 10, -4 }, { 28611, 10, -4 }, { 24674, 10, -4 }, { 25302, 10, -4 }, { 20515, 10, -4 }, { 21611, 10, -4 }, { 16824, 10, -4 }, { 17371, 10, -4 }, { 3049, 10, -4 }, { 4124, 10, -4 }, { -6959, 10, -4 }, { 3653, 10, -4 }, { 28977, 10, -4 }, { -26651, 10, -4 }, { -3977, 10, -4 }, { -16726, 10, -4 }, { -33994, 10, -4 }, { -14134, 10, -4 }, { -35561, 10, -4 }, { 35238, 10, -4 }, { 22637, 10, -4 }, { -34051, 10, -4 }, { 7161, 10, -4 }, { -31864, 10, -4 }, { -14372, 10, -4 }, { -26137, 10, -4 }, { -19317, 10, -4 }, { -4254, 10, -3 }, { -25322, 10, -4 }, { 28545, 10, -4 }, { 20104, 10, -4 }, { 2207, 10, -3 }, { 13544, 10, -4 }, { 14768, 10, -4 } }, z { { -11897, 10, -4 }, { -5431, 10, -4 }, { 5052, 10, -4 }, { 14792, 10, -4 }, { -31147, 10, -4 }, { -20297, 10, -4 }, { 4657, 10, -4 }, { -2968, 10, -4 }, { 3044, 10, -3 }, { -16909, 10, -4 }, { 1769, 10, -3 }, { -751, 10, -3 }, { -52, 10, -3 }, { -3901, 10, -4 }, { 12213, 10, -4 }, { -2275, 10, -4 }, { 8475, 10, -4 }, { -8712, 10, -4 }, { -17608, 10, -4 }, { 2222, 10, -4 }, { -13803, 10, -4 }, { 1281, 10, -4 }, { 8961, 10, -4 }, { -8713, 10, -4 }, { -579, 10, -4 }, { 24025, 10, -4 }, { -8007, 10, -4 }, { -1198, 10, -4 }, { -8232, 10, -4 }, { 11949, 10, -4 }, { -1839, 10, -4 }, { 1834, 10, -3 }, { 11447, 10, -4 }, { -18378, 10, -4 }, { -7126, 10, -4 }, { 6655, 10, -4 }, { 21094, 10, -4 }, { 13984, 10, -4 }, { -10807, 10, -4 }, { -17074, 10, -4 }, { 6045, 10, -4 }, { -17294, 10, -4 }, { 41, 10, -2 }, { 6948, 10, -4 }, { -727, 10, -3 }, { -19501, 10, -4 }, { 508, 10, -4 }, { 16343, 10, -4 }, { 27775, 10, -4 }, { 26637, 10, -4 }, { -31856, 10, -4 }, { -29856, 10, -4 }, { 2296, 10, -4 }, { 40001, 10, -4 }, { -1859, 10, -3 }, { 17568, 10, -4 }, { -7323, 10, -4 }, { 28697, 10, -4 }, { 11445, 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 "0006C03000000001" }, { 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 { 843106, 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 { 96665, 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 { "11513181 2 17703790314684473151", "11578080 2 17460012033970627823", "12156800 1 16663494105656564674", "12422481 6 18197475395295569592", "12633257 1 18199187278896805107", "12741549 16 16842193052830679530", "13140716 1 18341332176479477119", "14178342 30 18341336690522370893", "15274700 242 17826757557111964504", "15420108 30 17989199373763181175", "19319366 153 16880183679932584696", "20600515 1 17767123107772459750", "20691752 17 18041005046012582365", "20764821 26 17896907488740527587", "20905425 154 18413107247220709780", "23559900 14 17773604823582293519", "3411729 13 18343024376166727921", "35225 105 17319839952406376250", "392239 28 18114451293277421098", "5104073 3 18270979972811649427", "59755656 215 18341331201395320045", "6287921 2 18273218590553311079" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61456, 10, -2 }, { 944, 10, -2 }, { 476, 10, -2 }, { 218, 10, -2 }, { 598, 10, -2 }, { 34, 10, -2 }, { 25, 10, -2 }, { -266, 10, -2 }, { 336, 10, -2 }, { -317, 10, -2 }, { -16, 10, -2 }, { -149, 10, -2 }, { 115, 10, -2 }, { 13, 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 { 1319132, 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 { 3343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 244, 20, 68, 279, 193, 307, 188, 151, 148, 146, 29, 230, 208, 277, 289, 142, 215, 56, 241, 205, 127, 30, 170, 312, 207, 322, 234, 321, 187, 238, 15, 57, 214, 199, 216, 191, 135, 134, 70, 52, 316, 297, 19, 17, 77, 99, 154, 66, 271, 246, 268, 14, 116, 209, 225, 186, 139, 37, 177, 176, 112, 22, 168, 100, 85, 299, 257, 61, 247, 35, 49, 65, 239, 129, 285, 273, 34, 159, 165, 282, 39, 108, 260, 305, 145, 195, 200, 23, 144, 121, 318, 103, 48, 93, 283, 136, 222, 122, 2, 64, 226, 324, 198, 156, 6, 197, 270, 298, 224, 275, 131, 311, 252, 92, 123, 84, 223, 304, 80, 255, 218, 26, 97, 157, 126, 162, 4, 88, 76, 16, 201, 301, 190, 27, 149, 115, 130, 240, 203, 284, 75, 166, 54, 62, 232, 78, 265, 262, 143, 114, 133, 9, 105, 213, 315, 306, 229, 171, 317, 83, 46, 182, 110, 276, 31, 320, 210, 274, 294, 153, 50, 280, 128, 41, 192, 28, 74, 291, 194, 236, 217, 309, 290, 163, 125, 58, 251, 292, 118, 323, 71, 313, 266, 219, 109, 250, 51, 87, 43, 82, 5, 24, 175, 245, 160, 181, 173, 12, 40, 158, 94, 111, 243, 253, 169, 286, 59, 256, 42, 60, 196, 155, 211, 249, 272, 38, 67, 228, 204, 137, 98, 138, 161, 263, 53, 242, 141, 107, 227, 189, 179, 81, 91, 288, 233, 258, 147, 117, 104, 319, 185, 278, 300, 119, 95, 295, 132, 237, 106, 314, 96, 220, 267, 86, 73, 184, 167, 164, 124, 269, 25, 55, 259, 206, 296, 10, 113, 178, 172, 8, 45, 150, 7, 21, 308, 303, 11, 89, 102, 221, 32, 231, 302, 261, 13, 212, 72, 90, 69, 264, 18, 140, 47, 287, 33, 79, 325, 202, 293, 254, 3, 281, 152, 36, 120, 63, 183, 310, 174, 180, 101, 235, 44, 248 } } } } }, 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 { "46", "1 -0.56", "10 -0.57", "11 -0.53", "12 0.14", "13 0.14", "14 0.56", "15 0.42", "16 -0.28", "17 -0.29", "18 0.56", "19 0.28", "2 -0.36", "20 -0.29", "21 0.28", "22 0.28", "23 0.28", "24 0.42", "25 -0.07", "26 0.28", "27 0.63", "28 0.09", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "38 0.15", "4 -0.68", "41 0.15", "47 0.15", "48 0.4", "5 -0.68", "51 0.4", "52 0.4", "53 0.4", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.68", "7 -0.68", "8 -0.43", "9 -0.68" } }, { 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 { 88, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 9 acceptor", "1 9 donor", "5 12 13 15 16 17 rings", "6 2 12 13 14 20 25 rings", "6 28 29 30 31 32 33 rings", "6 3 18 19 21 22 23 rings" } } }, count { heavy-atom 33, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }