PC-Compounds ::= { { id { id cid 67555581 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 18, 26, 12, 19, 10, 11, 12, 19, 20, 39, 21, 22, 42, 21, 23, 10, 11, 28, 29, 30, 31, 32, 33, 14, 15, 17, 19, 34, 16, 18, 16, 35, 36, 37, 18, 38, 21, 40, 41, 23, 24, 25, 26, 43, 27, 44, 27, 45 }, order { single, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 15, top 17, bottom 19, below 34, 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 }, conformers { { x { { -1998, 10, -3 }, { 6388, 10, -3 }, { -52946, 10, -4 }, { -8633, 10, -4 }, { -39476, 10, -4 }, { 574, 10, -3 }, { 33459, 10, -4 }, { 26373, 10, -4 }, { -32714, 10, -4 }, { -29066, 10, -4 }, { -45419, 10, -4 }, { -43242, 10, -4 }, { -16829, 10, -4 }, { -34708, 10, -4 }, { -30821, 10, -4 }, { -38365, 10, -4 }, { -14848, 10, -4 }, { -23196, 10, -4 }, { -635, 10, -3 }, { 17516, 10, -4 }, { 2566, 10, -3 }, { 39612, 10, -4 }, { 35029, 10, -4 }, { 48521, 10, -4 }, { 39495, 10, -4 }, { 52864, 10, -4 }, { 48444, 10, -4 }, { -25683, 10, -4 }, { -34368, 10, -4 }, { -3119, 10, -3 }, { -18989, 10, -4 }, { -47013, 10, -4 }, { -54601, 10, -4 }, { -15082, 10, -4 }, { -30322, 10, -4 }, { -36886, 10, -4 }, { -47146, 10, -4 }, { -6225, 10, -4 }, { 662, 10, -3 }, { 23457, 10, -4 }, { 14462, 10, -4 }, { 34509, 10, -4 }, { 51865, 10, -4 }, { 36117, 10, -4 }, { 51911, 10, -4 } }, y { { -10132, 10, -4 }, { -25408, 10, -4 }, { -1134, 10, -3 }, { 17551, 10, -4 }, { -18503, 10, -4 }, { 29007, 10, -4 }, { 14803, 10, -4 }, { 5812, 10, -4 }, { -33275, 10, -4 }, { -18578, 10, -4 }, { -31052, 10, -4 }, { -9817, 10, -4 }, { 24904, 10, -4 }, { 2117, 10, -4 }, { 25761, 10, -4 }, { 12736, 10, -4 }, { 13258, 10, -4 }, { 273, 10, -3 }, { 23381, 10, -4 }, { 2869, 10, -3 }, { 16275, 10, -4 }, { 2573, 10, -4 }, { -2841, 10, -4 }, { -4016, 10, -4 }, { -15577, 10, -4 }, { -16681, 10, -4 }, { -22378, 10, -4 }, { -40378, 10, -4 }, { -36031, 10, -4 }, { -11808, 10, -4 }, { -16898, 10, -4 }, { -38182, 10, -4 }, { -29634, 10, -4 }, { 34241, 10, -4 }, { 29793, 10, -4 }, { 32874, 10, -4 }, { 12306, 10, -4 }, { 13615, 10, -4 }, { 3337, 10, -3 }, { 376, 10, -2 }, { 29241, 10, -4 }, { 21514, 10, -4 }, { 536, 10, -4 }, { -20087, 10, -4 }, { -32239, 10, -4 } }, z { { 26353, 10, -4 }, { 17341, 10, -4 }, { 12376, 10, -4 }, { -15567, 10, -4 }, { -4831, 10, -4 }, { -128, 10, -3 }, { 3708, 10, -4 }, { -15342, 10, -4 }, { -17315, 10, -4 }, { -14923, 10, -4 }, { -9046, 10, -4 }, { 5, 10, -1 }, { 5622, 10, -4 }, { 6439, 10, -4 }, { -715, 10, -4 }, { -937, 10, -4 }, { 14911, 10, -4 }, { 15238, 10, -4 }, { -5, 10, -1 }, { -965, 10, -3 }, { -7423, 10, -4 }, { 2922, 10, -4 }, { -9056, 10, -4 }, { 114, 10, -2 }, { -12967, 10, -4 }, { 7352, 10, -4 }, { -4612, 10, -4 }, { -12822, 10, -4 }, { -27768, 10, -4 }, { -23242, 10, -4 }, { -11052, 10, -4 }, { -925, 10, -4 }, { -1481, 10, -3 }, { 11119, 10, -4 }, { -10903, 10, -4 }, { 5046, 10, -4 }, { -7336, 10, -4 }, { 21537, 10, -4 }, { 7852, 10, -4 }, { -7362, 10, -4 }, { -20156, 10, -4 }, { 11203, 10, -4 }, { 20662, 10, -4 }, { -22242, 10, -4 }, { -7627, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0406D0FD00000001" }, { 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 { 514915, 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 { 45779, 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 { "10498660 4 8790876372426879940", "10622 236 18335413586617348346", "10670039 82 9007048076783459970", "10928967 22 18338252478638439862", "12174731 88 18264198132655964650", "12373685 5 18129644409548800445", "12422481 6 18125193522576728673", "12523318 42 18059571352072324105", "12633257 1 17702964585456764529", "12977781 61 17555410198709796293", "13004483 165 18341621438348388097", "13828863 39 10159423179719160527", "14114206 34 16950564325052818428", "14251751 18 18343295964223435130", "14848178 5 18341043099067806733", "14848178 96 9871477495284545444", "14950920 106 17489308534415049746", "16120349 67 9871457786312549074", "20621476 51 18343018925884527183", "20775530 9 17985269826907025439", "208703 8 18261106378788519106", "21049683 118 15405882373952275123", "21315759 227 17756143749688088995", "21315764 21 14418954195234526560", "21458453 9 17344596397635836042", "21585480 29 18058425743273249218", "23559900 14 18333167267098134600", "24941158 1 16516539961267263750", "3027735 51 17677323914415438403", "3383291 50 18270679763029317965", "3729539 64 16950551169625974931", "38570 142 10303538363853353488", "44062 13 18261111838129366605", "463206 1 18340210811947693307", "484985 159 18263911173026648815", "5080951 261 18117817942194652404", "508706 21 17823713966295547258", "56633871 153 18343026549399158855", "6823239 73 17415873346607311060", "9709674 26 18187376470519515832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52772, 10, -2 }, { 1343, 10, -2 }, { 412, 10, -2 }, { 191, 10, -2 }, { 1233, 10, -2 }, { 35, 10, -2 }, { -61, 10, -2 }, { 1196, 10, -2 }, { -291, 10, -2 }, { -211, 10, -2 }, { 148, 10, -2 }, { -26, 10, -2 }, { 92, 10, -2 }, { -236, 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 { 112959, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2947, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 87, 188, 129, 434, 418, 373, 419, 422, 447, 43, 356, 385, 443, 429, 342, 46, 380, 350, 191, 395, 455, 372, 83, 324, 366, 442, 262, 427, 271, 232, 285, 166, 321, 454, 407, 248, 187, 288, 426, 279, 155, 220, 25, 48, 302, 143, 331, 182, 194, 360, 71, 247, 112, 42, 284, 125, 244, 72, 295, 32, 204, 236, 69, 335, 27, 210, 24, 397, 50, 74, 453, 76, 404, 185, 294, 249, 411, 281, 19, 104, 361, 103, 352, 159, 292, 353, 392, 293, 445, 430, 369, 326, 203, 75, 58, 196, 371, 120, 225, 325, 64, 229, 123, 52, 280, 59, 167, 162, 29, 149, 424, 238, 436, 44, 89, 337, 23, 381, 311, 190, 449, 28, 113, 122, 18, 402, 437, 320, 160, 382, 345, 268, 304, 26, 61, 49, 332, 214, 9, 158, 389, 263, 282, 81, 110, 171, 200, 283, 63, 458, 377, 272, 435, 355, 334, 256, 124, 266, 102, 136, 117, 91, 126, 309, 177, 330, 21, 186, 290, 100, 425, 322, 398, 298, 313, 408, 420, 340, 215, 351, 56, 130, 310, 108, 291, 265, 168, 20, 338, 390, 144, 184, 219, 209, 156, 85, 147, 192, 205, 11, 183, 318, 93, 51, 179, 243, 414, 226, 45, 450, 216, 365, 344, 393, 80, 370, 55, 47, 141, 303, 189, 261, 53, 37, 359, 114, 444, 137, 301, 448, 164, 333, 239, 376, 286, 428, 88, 82, 151, 146, 354, 4, 368, 97, 199, 41, 98, 250, 109, 197, 431, 405, 346, 230, 451, 336, 252, 38, 347, 327, 233, 154, 174, 111, 139, 358, 135, 198, 329, 258, 328, 170, 364, 367, 257, 31, 383, 153, 254, 260, 343, 172, 119, 287, 181, 30, 105, 315, 421, 138, 213, 3, 206, 300, 396, 416, 39, 277, 70, 275, 90, 145, 339, 413, 94, 115, 106, 195, 456, 107, 297, 363, 388, 163, 178, 270, 208, 240, 131, 457, 378, 68, 341, 223, 391, 132, 140, 439, 116, 161, 305, 148, 308, 452, 77, 224, 319, 323, 234, 17, 221, 35, 246, 207, 127, 237, 218, 242, 278, 438, 173, 66, 433, 212, 399, 150, 169, 379, 33, 13, 317, 409, 96, 423, 276, 92, 259, 299, 403, 176, 7, 22, 267, 415, 273, 222, 86, 121, 241, 274, 306, 142, 349, 410, 79, 231, 314, 217, 432, 2, 16, 157, 441, 193, 73, 401, 417, 36, 134, 57, 235, 227, 406, 446, 15, 374, 255, 152, 54, 245, 440, 8, 65, 289, 78, 375, 357, 412, 5, 253, 62, 6, 101, 202, 386, 211, 175, 67, 118, 312, 84, 14, 99, 348, 394, 180, 251, 384, 95, 10, 264, 133, 316, 228, 40, 307, 34, 296, 362, 128, 12, 201, 400, 269, 387, 165, 60 } } } } }, 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 { "33", "1 -0.14", "10 0.22", "11 0.22", "12 0.62", "13 0.2", "14 0.01", "15 0.14", "16 -0.29", "17 -0.29", "18 0.14", "19 0.57", "2 -0.18", "20 0.48", "21 0.01", "22 -0.15", "23 0.23", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "3 -0.57", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "5 -0.51", "6 -0.73", "7 0.03", "8 -0.57" } }, { 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 { 72, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "3 7 8 21 cation", "4 5 9 10 11 rings", "5 7 8 21 22 23 rings", "6 13 14 15 16 17 18 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 4 } } }