PC-Compounds ::= { { id { id cid 76028085 }, 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, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 3, 4, 7, 23, 16, 9, 15, 38, 10, 16, 40, 18, 43, 25, 27, 10, 11, 28, 12, 29, 13, 30, 31, 14, 32, 33, 14, 34, 35, 36, 37, 16, 17, 39, 18, 19, 20, 21, 41, 22, 42, 22, 44, 45, 24, 25, 26, 46, 47, 27, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 11, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 16, bottom 17, below 39, parity any, 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 }, conformers { { x { { -30516, 10, -4 }, { 2214, 10, -4 }, { -32311, 10, -4 }, { -39749, 10, -4 }, { 17611, 10, -4 }, { 24267, 10, -4 }, { -14307, 10, -4 }, { -27562, 10, -4 }, { 30566, 10, -4 }, { 34632, 10, -4 }, { 41155, 10, -4 }, { 4812, 10, -3 }, { 54821, 10, -4 }, { 58922, 10, -4 }, { 6884, 10, -4 }, { 10841, 10, -4 }, { 816, 10, -4 }, { -9314, 10, -4 }, { 5551, 10, -4 }, { -1471, 10, -3 }, { 156, 10, -4 }, { -9975, 10, -4 }, { -30802, 10, -4 }, { -34305, 10, -4 }, { -27543, 10, -4 }, { -34439, 10, -4 }, { -3102, 10, -3 }, { 29762, 10, -4 }, { 35552, 10, -4 }, { 38328, 10, -4 }, { 41887, 10, -4 }, { 51128, 10, -4 }, { 47243, 10, -4 }, { 54507, 10, -4 }, { 62389, 10, -4 }, { 60933, 10, -4 }, { 68269, 10, -4 }, { 18371, 10, -4 }, { -893, 10, -4 }, { 26789, 10, -4 }, { 13492, 10, -4 }, { -22472, 10, -4 }, { -7457, 10, -4 }, { 3864, 10, -4 }, { -14143, 10, -4 }, { -36979, 10, -4 }, { -24645, 10, -4 }, { -37132, 10, -4 }, { -30962, 10, -4 } }, y { { 9501, 10, -4 }, { -21773, 10, -4 }, { 5226, 10, -4 }, { 19039, 10, -4 }, { 2426, 10, -4 }, { -17625, 10, -4 }, { 14918, 10, -4 }, { -28998, 10, -4 }, { 302, 10, -3 }, { -11243, 10, -4 }, { 9416, 10, -4 }, { -11319, 10, -4 }, { 9395, 10, -4 }, { -4613, 10, -4 }, { -2544, 10, -4 }, { -14909, 10, -4 }, { 8493, 10, -4 }, { 16684, 10, -4 }, { 10371, 10, -4 }, { 26754, 10, -4 }, { 20443, 10, -4 }, { 28634, 10, -4 }, { -5104, 10, -4 }, { -452, 10, -3 }, { -17476, 10, -4 }, { -16161, 10, -4 }, { -28038, 10, -4 }, { 921, 10, -3 }, { -17321, 10, -4 }, { 1973, 10, -3 }, { 3972, 10, -4 }, { -21614, 10, -4 }, { -6119, 10, -4 }, { 16066, 10, -4 }, { 1342, 10, -3 }, { -10809, 10, -4 }, { -4057, 10, -4 }, { -3707, 10, -4 }, { -6383, 10, -4 }, { -25835, 10, -4 }, { 4246, 10, -4 }, { 33366, 10, -4 }, { 11786, 10, -4 }, { 21929, 10, -4 }, { 36505, 10, -4 }, { 488, 10, -3 }, { -18641, 10, -4 }, { -15943, 10, -4 }, { -37395, 10, -4 } }, z { { -1542, 10, -3 }, { 10022, 10, -4 }, { -29169, 10, -4 }, { -958, 10, -3 }, { -12341, 10, -4 }, { 5928, 10, -4 }, { -13324, 10, -4 }, { -3673, 10, -4 }, { -5583, 10, -4 }, { -1948, 10, -4 }, { -14623, 10, -4 }, { 528, 10, -3 }, { -7745, 10, -4 }, { -321, 10, -3 }, { -3575, 10, -4 }, { 4469, 10, -4 }, { 494, 10, -3 }, { -43, 10, -4 }, { 17924, 10, -4 }, { 7959, 10, -4 }, { 25928, 10, -4 }, { 20946, 10, -4 }, { -5423, 10, -4 }, { 802, 10, -3 }, { -10744, 10, -4 }, { 15624, 10, -4 }, { 9361, 10, -4 }, { 344, 10, -3 }, { -1106, 10, -3 }, { -17059, 10, -4 }, { -24129, 10, -4 }, { 7569, 10, -4 }, { 14908, 10, -4 }, { 959, 10, -4 }, { -14571, 10, -4 }, { -12037, 10, -4 }, { 2481, 10, -4 }, { -20463, 10, -4 }, { -10277, 10, -4 }, { 11349, 10, -4 }, { 22088, 10, -4 }, { 4213, 10, -4 }, { -20314, 10, -4 }, { 36027, 10, -4 }, { 27162, 10, -4 }, { 12754, 10, -4 }, { -21136, 10, -4 }, { 26121, 10, -4 }, { 14853, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "048818B500000002" }, { 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 { 601957, 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 { 60942, 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 { "10764073 3 11741077158739410488", "10906281 52 17845382059282259737", "11370993 144 13613980867467351044", "11578080 2 18339075012284028393", "11582403 64 15793401939366752805", "11961588 58 17313926568682407799", "121448 382 17967257498481920970", "12160290 23 17343517608613859416", "12553582 1 17917712404801049571", "12633257 1 17630347430833252963", "12714826 92 18409449219485350255", "12788726 201 17773028653540115585", "13224815 77 18413393116238932250", "133893 2 17200777076487127169", "13631057 29 18337112362431831086", "14787075 74 18267870665101647250", "15163728 17 11386902498938146239", "15420108 30 14960529294366425128", "15463212 79 17023173891033496923", "17349148 13 17530971310772096590", "1813 80 16774081803751350012", "18927931 339 17917159325178405542", "20775438 99 16974450416287343183", "21304303 282 17980472374007198104", "23419403 2 18057038223300656680", "23557571 272 17560242419111421640", "23558518 356 17767975229242125835", "23559900 14 18264480707766522450", "238078 22 18342463672311942504", "35225 105 16484451556192594811", "392239 28 18272368720037073968", "469060 322 17532116997255733715", "70251023 43 17840573018898083935" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52196, 10, -2 }, { 953, 10, -2 }, { 307, 10, -2 }, { 207, 10, -2 }, { 1247, 10, -2 }, { 19, 10, -2 }, { -17, 10, -2 }, { -289, 10, -2 }, { -303, 10, -2 }, { -278, 10, -2 }, { 154, 10, -2 }, { -16, 10, -1 }, { 101, 10, -2 }, { 19, 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 { 1112527, 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 { 2889, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 46, 84, 433, 495, 266, 13, 61, 273, 272, 82, 327, 417, 292, 196, 259, 405, 132, 543, 245, 326, 75, 11, 175, 185, 497, 258, 317, 142, 414, 73, 401, 518, 233, 172, 213, 161, 24, 215, 480, 62, 278, 496, 506, 457, 209, 190, 512, 92, 413, 254, 283, 225, 390, 188, 265, 68, 398, 16, 554, 486, 490, 230, 275, 288, 441, 153, 189, 180, 376, 484, 29, 36, 527, 342, 20, 212, 6, 51, 308, 370, 299, 35, 52, 148, 80, 98, 371, 235, 411, 357, 107, 45, 47, 546, 539, 25, 425, 350, 134, 248, 110, 220, 503, 473, 56, 174, 12, 551, 459, 296, 206, 26, 306, 37, 253, 474, 295, 72, 64, 21, 93, 131, 23, 531, 207, 226, 208, 40, 123, 552, 9, 48, 103, 197, 136, 285, 321, 354, 144, 205, 133, 461, 3, 18, 143, 31, 168, 116, 442, 204, 303, 33, 201, 5, 4, 127, 94, 120, 309, 101, 211, 344, 368, 271, 8, 158, 214, 179, 430, 243, 287, 293, 301, 65, 7, 1, 57, 111, 54, 58, 356, 53, 345, 446, 105, 126, 349, 203, 163, 130, 538, 41, 97, 55, 86, 19, 173, 509, 137, 34, 79, 10 } } } } }, 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 { "34", "1 1.45", "10 0.3", "15 0.47", "16 0.57", "17 -0.14", "18 0.2", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.15", "25 0.16", "26 -0.15", "27 0.16", "3 -0.65", "38 0.36", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.42", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "6 -0.73", "7 -0.76", "8 -0.62", "9 0.27" } }, { 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 { 54, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 17 18 19 20 21 22 rings", "6 5 6 9 10 15 16 rings", "6 8 23 24 25 26 27 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }