PC-Compounds ::= { { id { id cid 4354817 }, 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 }, element { o, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 14, 7, 7, 8, 9, 12, 20, 22, 20, 10, 13, 11, 15, 11, 14, 25, 17, 26, 27, 28, 29, 30, 16, 31, 32, 33, 34, 35, 19, 36, 20, 21, 37, 38, 23, 39, 23, 24, 40, 41, 42, 43 }, order { single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -17029, 10, -4 }, { 5121, 10, -4 }, { -27014, 10, -4 }, { -46835, 10, -4 }, { 42247, 10, -4 }, { -50088, 10, -4 }, { -37485, 10, -4 }, { 31723, 10, -4 }, { 37623, 10, -4 }, { 20556, 10, -4 }, { 23942, 10, -4 }, { 56123, 10, -4 }, { 33643, 10, -4 }, { 7004, 10, -4 }, { 46631, 10, -4 }, { -4798, 10, -4 }, { 5985, 10, -3 }, { -28221, 10, -4 }, { 69531, 10, -4 }, { -38831, 10, -4 }, { -29226, 10, -4 }, { -50707, 10, -4 }, { -40651, 10, -4 }, { -63108, 10, -4 }, { 17428, 10, -4 }, { 62337, 10, -4 }, { 57885, 10, -4 }, { 25659, 10, -4 }, { 3362, 10, -3 }, { 42908, 10, -4 }, { 53706, 10, -4 }, { 40909, 10, -4 }, { 52226, 10, -4 }, { -4667, 10, -4 }, { -345, 10, -3 }, { 54459, 10, -4 }, { 71827, 10, -4 }, { 75293, 10, -4 }, { -21501, 10, -4 }, { -41583, 10, -4 }, { -60677, 10, -4 }, { -68159, 10, -4 }, { -70108, 10, -4 } }, y { { 4058, 10, -4 }, { 18252, 10, -4 }, { 24162, 10, -4 }, { 25401, 10, -4 }, { -84, 10, -3 }, { -1297, 10, -4 }, { 18864, 10, -4 }, { 7923, 10, -4 }, { -13662, 10, -4 }, { 44, 10, -3 }, { -13072, 10, -4 }, { 2872, 10, -4 }, { 22536, 10, -4 }, { 6096, 10, -4 }, { -25375, 10, -4 }, { -3287, 10, -4 }, { 3298, 10, -4 }, { -2205, 10, -4 }, { -4175, 10, -4 }, { 4638, 10, -4 }, { -16031, 10, -4 }, { -14746, 10, -4 }, { -22498, 10, -4 }, { -21353, 10, -4 }, { -21597, 10, -4 }, { -4216, 10, -4 }, { 12591, 10, -4 }, { 27075, 10, -4 }, { 27222, 10, -4 }, { 25358, 10, -4 }, { -25042, 10, -4 }, { -34667, 10, -4 }, { -25967, 10, -4 }, { -10214, 10, -4 }, { -8638, 10, -4 }, { 1021, 10, -3 }, { -3367, 10, -4 }, { -1118, 10, -3 }, { -22112, 10, -4 }, { -33272, 10, -4 }, { -28476, 10, -4 }, { -26654, 10, -4 }, { -13992, 10, -4 } }, z { { -8553, 10, -4 }, { -5364, 10, -4 }, { -1649, 10, -4 }, { 7703, 10, -4 }, { -2594, 10, -4 }, { 6217, 10, -4 }, { 2624, 10, -4 }, { -3131, 10, -4 }, { -403, 10, -3 }, { -4916, 10, -4 }, { -5515, 10, -4 }, { -769, 10, -4 }, { -1869, 10, -4 }, { -6026, 10, -4 }, { -386, 10, -3 }, { -8027, 10, -4 }, { 13723, 10, -4 }, { -4052, 10, -4 }, { 19144, 10, -4 }, { 1651, 10, -4 }, { -5143, 10, -4 }, { 4988, 10, -4 }, { -56, 10, -3 }, { 10008, 10, -4 }, { -6861, 10, -4 }, { -6352, 10, -4 }, { -5483, 10, -4 }, { 4084, 10, -4 }, { -11764, 10, -4 }, { 3186, 10, -4 }, { -12205, 10, -4 }, { -4818, 10, -4 }, { 5521, 10, -4 }, { 484, 10, -4 }, { -17488, 10, -4 }, { 20153, 10, -4 }, { 29712, 10, -4 }, { 13201, 10, -4 }, { -9751, 10, -4 }, { -1412, 10, -4 }, { 17957, 10, -4 }, { 1871, 10, -4 }, { 14098, 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 "0042730100000003" }, { 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 { 595873, 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 { 50885, 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 { "10 15 18272645792598400856", "10319926 262 18341328912182960896", "10693767 8 11819813204281048176", "11315181 36 18187365449965295349", "11405975 8 18412267198788308009", "12107183 9 17978796709627188243", "12403259 118 18343579659513796684", "12596602 18 18272370845613505186", "12892183 10 18343022164052446150", "13073987 5 18412827958340303850", "13167823 11 18409451383985571063", "13403585 85 18273493481229021457", "13533116 47 18337397144506953319", "13583140 156 17774712121563387221", "13668630 136 14634866465848683699", "13675066 3 18060136518381779620", "14251764 18 18113615725307915344", "14341114 176 18271813406097706454", "14420673 8 18122353375830074895", "14849402 71 18267019656356870640", "15188451 53 18113614625284889931", "15196674 1 18411141303129064126", "15788980 27 16443340966621873606", "17492 89 18410018749323771183", "17780758 139 18408316688101555825", "17844677 252 18341061764832222765", "17857418 61 18335136518213598119", "1813 80 17313391123203600188", "21033648 29 17417799630527430321", "21065198 57 18412548678139075061", "21065199 12 18342741797193154423", "21267235 1 18410585006370095790", "21792934 111 18340488959110414873", "22061861 79 13695867026079506258", "23522609 53 17751104477914301164", "23559900 14 18341330011378382860", "29717793 49 13479127991361954334", "312425 54 18336267829737088050", "4073 2 18260838111162803738", "4214541 1 18411704257693872829", "465052 167 18040707087900890362", "5104073 3 18270679766823476474", "5364581 5 17914600903180652528", "542803 24 13183022921215746126", "5924683 9 18201716288974853447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45549, 10, -2 }, { 17, 10, 0 }, { 261, 10, -2 }, { 108, 10, -2 }, { 34, 10, -1 }, { 44, 10, -2 }, { 4, 10, -1 }, { -514, 10, -2 }, { 809, 10, -2 }, { -214, 10, -2 }, { 4, 10, -2 }, { 109, 10, -2 }, { -15, 10, -2 }, { 27, 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 { 965905, 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 { 2556, 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 { 3, 230, 121, 473, 183, 63, 447, 240, 373, 472, 26, 42, 475, 457, 44, 223, 29, 355, 317, 426, 62, 414, 201, 365, 168, 301, 262, 397, 181, 15, 138, 239, 381, 211, 326, 368, 254, 436, 175, 442, 241, 103, 49, 346, 396, 321, 163, 284, 478, 338, 19, 281, 6, 415, 433, 400, 419, 97, 12, 21, 32, 347, 328, 193, 463, 31, 55, 331, 370, 444, 269, 312, 314, 140, 58, 225, 164, 43, 288, 290, 425, 231, 152, 172, 275, 80, 35, 386, 189, 469, 387, 236, 336, 342, 356, 226, 389, 48, 13, 247, 30, 259, 376, 233, 260, 98, 33, 71, 131, 77, 1, 451, 255, 60, 332, 304, 406, 2, 371, 470, 154, 380, 124, 90, 295, 246, 320, 217, 100, 113, 235, 456, 75, 53, 219, 279, 25, 383, 145, 23, 82, 149, 421, 266, 453, 76, 127, 289, 364, 422, 393, 93, 200, 133, 378, 95, 54, 91, 319, 213, 459, 221, 335, 109, 477, 212, 144, 403, 116, 322, 119, 120, 128, 84, 439, 111, 96, 83, 244, 108, 204, 52, 161, 392, 286, 64, 147, 417, 285, 237, 14, 287, 341, 142, 65, 234, 209, 263, 361, 318, 461, 388, 169, 89, 151, 46, 146, 178, 85, 330, 454, 460, 143, 423, 375, 310, 194, 441, 187, 185, 4, 270, 430, 308, 7, 443, 404, 186, 232, 136, 208, 395, 5, 115, 253, 334, 445, 464, 291, 354, 196, 339, 81, 57, 399, 137, 265, 360, 197, 61, 20, 107, 202, 112, 249, 126, 377, 471, 203, 72, 228, 296, 466, 210, 429, 273, 348, 372, 337, 349, 8, 309, 307, 118, 39, 106, 222, 369, 132, 50, 73, 362, 171, 413, 416, 99, 165, 431, 448, 476, 243, 390, 105, 363, 325, 17, 159, 177, 251, 78, 135, 224, 428, 66, 344, 227, 192, 274, 276, 173, 36, 34, 162, 292, 114, 272, 28, 37, 268, 467, 398, 86, 250, 340, 195, 333, 297, 252, 411, 350, 382, 22, 94, 427, 11, 327, 271, 384, 248, 160, 306, 40, 24, 410, 92, 345, 420, 401, 298, 10, 156, 468, 257, 122, 405, 205, 258, 267, 353, 300, 51, 242, 282, 188, 198, 256, 366, 155, 294, 102, 299, 182, 176, 313, 206, 311, 218, 391, 434, 293, 450, 167, 358, 458, 101, 315, 264, 215, 329, 462, 394, 402, 280, 432, 418, 129, 184, 324, 438, 134, 150, 41, 238, 79, 174, 229, 302, 278, 323, 367, 359, 70, 158, 407, 67, 74, 180, 357, 440, 148, 424, 16, 374, 455, 408, 245, 157, 437, 87, 170, 452, 130, 352, 59, 38, 351, 214, 190, 110, 18, 303, 69, 474, 385, 305, 446, 179, 47, 409, 465, 379, 104, 68, 199, 9, 316, 117, 435, 220, 207, 191, 343, 27, 277, 141, 88, 449, 166, 412, 153, 45, 261, 139, 123, 125, 216, 283, 56 } } } } }, 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 { "30", "1 -0.36", "10 -0.09", "11 -0.15", "12 0.39", "13 0.18", "14 0.6", "15 0.18", "16 0.34", "17 -0.29", "18 0.08", "19 -0.3", "2 -0.57", "20 0.44", "21 -0.15", "22 0.17", "23 -0.15", "24 0.14", "25 0.15", "3 -0.52", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "5 0.05", "6 -0.62", "7 0.91", "8 -0.33", "9 -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 { 7, 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 { "10", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 5 8 9 10 11 rings", "6 6 18 20 21 22 23 rings" } } }, count { heavy-atom 24, 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 } } }