PC-Compounds ::= { { id { id cid 45553364 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 2, 3, 8, 18, 21, 25, 29, 10, 10, 11, 14, 17, 21, 43, 29, 12, 16, 30, 13, 31, 32, 15, 33, 34, 15, 35, 36, 37, 38, 17, 39, 40, 41, 42, 19, 20, 22, 44, 23, 45, 25, 24, 46, 24, 47, 26, 27, 48, 49, 50, 28, 51, 29, 52 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 16, below 30, 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, 50, 51, 52 }, conformers { { x { { -17876, 10, -4 }, { -4834, 10, -4 }, { -25786, 10, -4 }, { 32491, 10, -4 }, { 33863, 10, -4 }, { 51631, 10, -4 }, { 30093, 10, -4 }, { -16519, 10, -4 }, { 15192, 10, -4 }, { 42079, 10, -4 }, { -535, 10, -3 }, { -9823, 10, -4 }, { -22927, 10, -4 }, { -29306, 10, -4 }, { -3381, 10, -3 }, { -155, 10, -4 }, { 4408, 10, -4 }, { -27653, 10, -4 }, { -40903, 10, -4 }, { -22147, 10, -4 }, { 28561, 10, -4 }, { -48645, 10, -4 }, { -29891, 10, -4 }, { -4314, 10, -3 }, { 38509, 10, -4 }, { -51421, 10, -4 }, { 52263, 10, -4 }, { 56327, 10, -4 }, { 44769, 10, -4 }, { 2979, 10, -4 }, { -199, 10, -3 }, { -11173, 10, -4 }, { -21425, 10, -4 }, { -26145, 10, -4 }, { -27808, 10, -4 }, { -37237, 10, -4 }, { -42801, 10, -4 }, { -36638, 10, -4 }, { 8241, 10, -4 }, { -7782, 10, -4 }, { -3745, 10, -4 }, { 7708, 10, -4 }, { 12866, 10, -4 }, { -45444, 10, -4 }, { -1185, 10, -3 }, { -58952, 10, -4 }, { -25485, 10, -4 }, { -61994, 10, -4 }, { -48318, 10, -4 }, { -50448, 10, -4 }, { 58609, 10, -4 }, { 66446, 10, -4 } }, y { { -549, 10, -4 }, { 5376, 10, -4 }, { -498, 10, -3 }, { -2259, 10, -3 }, { 6311, 10, -4 }, { 30617, 10, -4 }, { 27401, 10, -4 }, { -13468, 10, -4 }, { -9717, 10, -4 }, { 2395, 10, -3 }, { -23199, 10, -4 }, { -3426, 10, -3 }, { -40874, 10, -4 }, { -19777, 10, -4 }, { -30428, 10, -4 }, { -2855, 10, -3 }, { -17454, 10, -4 }, { 10625, 10, -4 }, { 13098, 10, -4 }, { 16967, 10, -4 }, { -1297, 10, -3 }, { 21911, 10, -4 }, { 2578, 10, -3 }, { 28254, 10, -4 }, { -4116, 10, -4 }, { 37677, 10, -4 }, { -4384, 10, -4 }, { 6582, 10, -4 }, { 12771, 10, -4 }, { -17967, 10, -4 }, { -41874, 10, -4 }, { -29966, 10, -4 }, { -46709, 10, -4 }, { -47936, 10, -4 }, { -24193, 10, -4 }, { -124, 10, -2 }, { -35375, 10, -4 }, { -25956, 10, -4 }, { -35353, 10, -4 }, { -34485, 10, -4 }, { -10541, 10, -4 }, { -21874, 10, -4 }, { -1601, 10, -4 }, { 8278, 10, -4 }, { 15119, 10, -4 }, { 23765, 10, -4 }, { 30666, 10, -4 }, { 34825, 10, -4 }, { 37667, 10, -4 }, { 47844, 10, -4 }, { -11562, 10, -4 }, { 9553, 10, -4 } }, z { { 1323, 10, -3 }, { 15073, 10, -4 }, { 24473, 10, -4 }, { -21317, 10, -4 }, { -819, 10, -4 }, { 16973, 10, -4 }, { 14198, 10, -4 }, { 2066, 10, -4 }, { -12763, 10, -4 }, { 12001, 10, -4 }, { 4425, 10, -4 }, { 14038, 10, -4 }, { 9826, 10, -4 }, { -2335, 10, -4 }, { 7568, 10, -4 }, { -8904, 10, -4 }, { -18265, 10, -4 }, { 3708, 10, -4 }, { 7302, 10, -4 }, { -7429, 10, -4 }, { -14771, 10, -4 }, { -242, 10, -4 }, { -14973, 10, -4 }, { -11379, 10, -4 }, { -819, 10, -3 }, { -19445, 10, -4 }, { -805, 10, -3 }, { -8, 10, -3 }, { 4081, 10, -4 }, { 9275, 10, -4 }, { 14963, 10, -4 }, { 24049, 10, -4 }, { 669, 10, -4 }, { 17564, 10, -4 }, { -12252, 10, -4 }, { -3699, 10, -4 }, { 3712, 10, -4 }, { 17145, 10, -4 }, { -6975, 10, -4 }, { -14059, 10, -4 }, { -20624, 10, -4 }, { -27735, 10, -4 }, { -7109, 10, -4 }, { 15909, 10, -4 }, { -10368, 10, -4 }, { 2662, 10, -4 }, { -23623, 10, -4 }, { -19229, 10, -4 }, { -2995, 10, -3 }, { -15511, 10, -4 }, { -13049, 10, -4 }, { 229, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B716D400000001" }, { 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 { 436042, 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 { 55934, 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 { "10074138 170 17968663825657477627", "10838868 49 15285624444599313405", "10930396 42 17836059540476310490", "11135609 127 17539673718000602549", "11399939 17 8642201565692922485", "11725454 13 18189338974457985831", "12107183 9 17970056756866831010", "12422481 6 18123778566791275755", "12596602 18 15792317975705483972", "12769317 202 18195805167738494661", "13402501 40 18337954476669928428", "13583140 156 18342465837472046766", "13642711 20 18120638159481942861", "14251764 30 10879691196581472925", "14251764 38 18337390542820525020", "14725015 67 18050555245509650376", "14932701 244 18198889466054405535", "20554085 129 17751353994034015605", "21033648 29 18261402083149649636", "21049683 118 18115012009963678467", "21304303 282 18261099769545993855", "21315764 268 18271250520764272026", "23559900 14 18130234744524943902", "3187 122 18048037664054662667", "3298306 158 18265607702193498265", "376196 1 18341048510684915135", "4015057 19 17917714548058367248", "4371632 12 16700589402736541808", "495365 180 17609221156608078375", "508706 21 18409169951910735980", "57527585 21 17060071323423259289", "6009941 240 18409451363534224814", "6086070 43 18129666297108511654", "9981440 41 17896330129799757555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5505, 10, -1 }, { 119, 10, -1 }, { 524, 10, -2 }, { 197, 10, -2 }, { 1014, 10, -2 }, { 161, 10, -2 }, { 0, 10, 0 }, { -1245, 10, -2 }, { 98, 10, -2 }, { -485, 10, -2 }, { -4, 10, -1 }, { 33, 10, -2 }, { -26, 10, -2 }, { 511, 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 { 1147894, 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 { 3127, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 332, 90, 81, 328, 306, 286, 95, 75, 19, 45, 142, 377, 268, 44, 72, 241, 346, 61, 40, 205, 333, 318, 296, 220, 62, 246, 91, 35, 167, 89, 324, 39, 362, 171, 13, 144, 369, 263, 243, 172, 223, 249, 276, 100, 334, 178, 198, 28, 57, 134, 336, 37, 200, 51, 247, 302, 270, 293, 64, 92, 213, 359, 87, 262, 259, 196, 366, 191, 314, 129, 375, 6, 212, 21, 99, 269, 108, 194, 83, 71, 266, 315, 48, 23, 337, 320, 186, 374, 18, 41, 86, 80, 203, 105, 192, 63, 281, 214, 76, 209, 24, 78, 364, 323, 14, 158, 120, 96, 77, 49, 132, 26, 111, 273, 20, 149, 180, 304, 225, 219, 274, 147, 139, 114, 264, 22, 355, 166, 43, 121, 73, 251, 356, 179, 88, 164, 131, 372, 344, 258, 36, 210, 141, 331, 133, 117, 50, 11, 239, 226, 128, 197, 341, 137, 284, 152, 351, 106, 69, 292, 12, 347, 221, 340, 130, 93, 168, 154, 335, 360, 342, 82, 32, 229, 376, 353, 56, 252, 201, 253, 115, 119, 218, 190, 15, 358, 311, 231, 175, 143, 321, 16, 113, 350, 151, 234, 123, 291, 109, 361, 9, 245, 118, 103, 155, 53, 127, 312, 303, 250, 202, 267, 237, 135, 34, 357, 329, 242, 79, 290, 352, 2, 153, 67, 52, 162, 371, 283, 373, 265, 238, 255, 280, 30, 338, 316, 322, 184, 98, 261, 66, 107, 126, 297, 204, 206, 310, 260, 325, 97, 116, 367, 345, 140, 327, 282, 85, 148, 348, 31, 60, 326, 288, 177, 188, 150, 368, 122, 215, 208, 169, 38, 195, 17, 189, 185, 354, 230, 5, 146, 289, 233, 10, 256, 42, 125, 330, 182, 47, 8, 343, 55, 236, 157, 68, 370, 365, 275, 278, 163, 165, 339, 156, 173, 211, 349, 227, 294, 217, 199, 181, 170, 279, 319, 29, 308, 299, 313, 74, 54, 174, 295, 232, 300, 112, 70, 7, 65, 159, 305, 244, 176, 59, 3, 287, 317, 4, 58, 94, 228, 248, 271, 101, 124, 309, 285, 110, 224, 257, 33, 160, 216, 145, 222, 363, 193, 25, 104, 254, 277, 301, 240, 207, 102, 183, 27, 307, 187, 235, 298, 161, 272, 136, 46, 138 } } } } }, 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 { "32", "1 1.45", "10 0.96", "11 0.36", "14 0.36", "17 0.3", "18 -0.01", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.05", "26 0.14", "27 -0.15", "28 -0.15", "29 0.22", "3 -0.65", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.28", "51 0.15", "52 0.15", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.73" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 5 25 27 28 29 rings", "6 18 19 20 22 23 24 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }