PC-Compounds ::= { { id { id cid 49792185 }, 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 }, element { 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28 }, aid2 { 8, 10, 12, 25, 12, 16, 33, 10, 15, 25, 46, 47, 8, 9, 29, 30, 12, 31, 10, 11, 13, 14, 17, 18, 15, 32, 34, 20, 35, 36, 19, 37, 21, 38, 22, 25, 23, 24, 22, 39, 40, 26, 41, 27, 42, 28, 43, 28, 44, 45 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 12, below 31, 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 }, conformers { { x { { 7222, 10, -4 }, { -16755, 10, -4 }, { 4122, 10, -4 }, { -22163, 10, -4 }, { 23527, 10, -4 }, { -8179, 10, -4 }, { 7366, 10, -4 }, { -68, 10, -4 }, { 16471, 10, -4 }, { 1616, 10, -3 }, { 25022, 10, -4 }, { -13752, 10, -4 }, { 25901, 10, -4 }, { 3288, 10, -3 }, { 31786, 10, -4 }, { -35939, 10, -4 }, { 14609, 10, -4 }, { 38045, 10, -4 }, { 15461, 10, -4 }, { -37344, 10, -4 }, { 38895, 10, -4 }, { 27603, 10, -4 }, { -36757, 10, -4 }, { -39237, 10, -4 }, { 3693, 10, -4 }, { -38065, 10, -4 }, { -40544, 10, -4 }, { -39958, 10, -4 }, { 13172, 10, -4 }, { 756, 10, -4 }, { -1122, 10, -4 }, { 3976, 10, -3 }, { -18627, 10, -4 }, { 37771, 10, -4 }, { -40097, 10, -4 }, { -41554, 10, -4 }, { 5457, 10, -4 }, { 46954, 10, -4 }, { 48347, 10, -4 }, { 2852, 10, -3 }, { -35311, 10, -4 }, { -39687, 10, -4 }, { -37607, 10, -4 }, { -42009, 10, -4 }, { -40964, 10, -4 }, { -16516, 10, -4 }, { -9478, 10, -4 } }, y { { -36293, 10, -4 }, { -31769, 10, -4 }, { 49285, 10, -4 }, { -17369, 10, -4 }, { -3429, 10, -3 }, { 31419, 10, -4 }, { -13159, 10, -4 }, { -26569, 10, -4 }, { -15474, 10, -4 }, { -28718, 10, -4 }, { -6879, 10, -4 }, { -25608, 10, -4 }, { 7112, 10, -4 }, { -12074, 10, -4 }, { -2565, 10, -3 }, { -14944, 10, -4 }, { 15253, 10, -4 }, { 12475, 10, -4 }, { 28755, 10, -4 }, { -3124, 10, -4 }, { 25978, 10, -4 }, { 34119, 10, -4 }, { -4894, 10, -4 }, { 9628, 10, -4 }, { 37251, 10, -4 }, { 6088, 10, -4 }, { 2061, 10, -3 }, { 1884, 10, -3 }, { -1194, 10, -3 }, { -4569, 10, -4 }, { -30407, 10, -4 }, { -5861, 10, -4 }, { -12761, 10, -4 }, { -30013, 10, -4 }, { -23929, 10, -4 }, { -13326, 10, -4 }, { 10702, 10, -4 }, { 6293, 10, -4 }, { 30151, 10, -4 }, { 44607, 10, -4 }, { -14772, 10, -4 }, { 11141, 10, -4 }, { 4711, 10, -4 }, { 30541, 10, -4 }, { 27395, 10, -4 }, { 37168, 10, -4 }, { 21736, 10, -4 } }, z { { -6073, 10, -4 }, { 2418, 10, -4 }, { -4014, 10, -4 }, { -15057, 10, -4 }, { 11116, 10, -4 }, { 3421, 10, -4 }, { -13793, 10, -4 }, { -13864, 10, -4 }, { -2405, 10, -4 }, { 137, 10, -3 }, { 4163, 10, -4 }, { -7773, 10, -4 }, { 655, 10, -4 }, { 14438, 10, -4 }, { 17483, 10, -4 }, { -1143, 10, -3 }, { 155, 10, -3 }, { -3629, 10, -4 }, { -184, 10, -3 }, { -2281, 10, -4 }, { -7019, 10, -4 }, { -6126, 10, -4 }, { 11544, 10, -4 }, { -7604, 10, -4 }, { -906, 10, -4 }, { 20044, 10, -4 }, { 894, 10, -4 }, { 14719, 10, -4 }, { -23001, 10, -4 }, { -12488, 10, -4 }, { -24084, 10, -4 }, { 20095, 10, -4 }, { -23392, 10, -4 }, { 25418, 10, -4 }, { -6718, 10, -4 }, { -20702, 10, -4 }, { 5158, 10, -4 }, { -4455, 10, -4 }, { -10368, 10, -4 }, { -8824, 10, -4 }, { 15833, 10, -4 }, { -18356, 10, -4 }, { 30807, 10, -4 }, { -3251, 10, -4 }, { 21334, 10, -4 }, { 4132, 10, -4 }, { 6047, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C4B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839298, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40712, 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 { "10483366 6 18055381075401146270", "10708813 3 18341331197000437653", "1100329 8 18337666546731696896", "11434127 23 16589715796853743521", "114674 6 15385276133961292164", "12156800 1 15018875587969903561", "12422481 6 18196628745683498994", "12539773 59 17560802177983419461", "12553582 1 18123479280215916245", "12633257 1 18264767671262706451", "12788726 201 17114377603116006312", "12978246 48 18268430311993336825", "13122387 1 18341334396877615133", "13583140 156 18113620062861524379", "13965767 371 17843113706258395419", "14117953 113 17981321192904853109", "14279260 333 17764597912565660996", "14466204 15 18193827366012362776", "14725015 67 15526310499357512017", "14790565 3 18263646337281139764", "15003188 8 18054775196827198161", "15276724 80 18197772195212457830", "15297060 5 17346055414546643146", "15475509 8 18342747278611206470", "16120349 306 18270679882487205521", "17093844 170 17619338810619041249", "19311894 1 18198636603875416294", "20739085 24 18267572525684236690", "20764821 26 17907017275115592685", "21796203 349 17977980936793380912", "21864079 5 18341898510688124071", "22113638 7 18341319003709376269", "22749437 52 17988073392763928707", "238918 7 16974191506920176095", "3052486 1 17545327376108299742", "35225 105 16597897391971859151", "437795 70 18056508199320771292", "474 4 18342174415335117519", "50150288 127 15754361945568176537", "5048184 11 18342463672634033625", "5081480 168 17413635762987448423", "513202 73 17544183884211280586", "57091435 65 18337118877670216364", "5895379 119 18057601178113014648", "5951187 136 13827604827283415723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54368, 10, -2 }, { 806, 10, -2 }, { 604, 10, -2 }, { 149, 10, -2 }, { 582, 10, -2 }, { 257, 10, -2 }, { -4, 10, -1 }, { 244, 10, -2 }, { -187, 10, -2 }, { -33, 10, -1 }, { 62, 10, -2 }, { 6, 10, -1 }, { -76, 10, -2 }, { -248, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 120415, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 292, 245, 259, 54, 253, 277, 332, 269, 236, 131, 349, 287, 156, 333, 182, 134, 214, 347, 233, 289, 346, 160, 179, 178, 223, 101, 320, 336, 120, 126, 345, 231, 30, 164, 367, 219, 255, 189, 316, 108, 177, 330, 232, 157, 288, 196, 162, 208, 241, 184, 56, 342, 155, 321, 203, 322, 114, 181, 227, 239, 278, 7, 61, 343, 281, 344, 99, 119, 103, 254, 247, 188, 249, 328, 246, 244, 334, 238, 282, 154, 348, 183, 176, 121, 304, 237, 165, 325, 192, 58, 368, 310, 17, 158, 339, 147, 258, 140, 318, 235, 263, 130, 90, 303, 142, 341, 210, 185, 274, 286, 230, 314, 10, 172, 324, 92, 102, 141, 300, 19, 252, 299, 143, 174, 69, 24, 212, 242, 13, 315, 308, 352, 115, 270, 366, 137, 369, 33, 354, 206, 250, 73, 175, 161, 222, 27, 296, 351, 319, 53, 190, 151, 209, 110, 298, 276, 47, 21, 168, 65, 335, 331, 211, 306, 309, 153, 144, 338, 293, 361, 89, 279, 186, 167, 88, 312, 84, 364, 297, 234, 116, 323, 111, 216, 93, 220, 125, 152, 195, 135, 173, 295, 96, 107, 358, 218, 14, 97, 229, 36, 104, 118, 313, 86, 355, 136, 267, 51, 207, 240, 124, 264, 79, 251, 327, 266, 257, 62, 139, 44, 18, 317, 329, 248, 64, 78, 34, 365, 337, 359, 3, 193, 261, 66, 76, 226, 353, 5, 305, 243, 224, 201, 357, 60, 284, 360, 94, 20, 83, 40, 291, 98, 200, 55, 285, 256, 326, 350, 145, 4, 85, 87, 71, 52, 148, 112, 15, 159, 46, 180, 191, 171, 198, 127, 228, 166, 129, 362, 268, 138, 204, 117, 283, 57, 302, 280, 122, 105, 35, 290, 217, 356, 301, 43, 49, 128, 8, 197, 9, 272, 205, 169, 275, 271, 215, 29, 113, 48, 187, 225, 6, 170, 45, 260, 307, 39, 150, 63, 262, 81, 265, 133, 22, 132, 194, 340, 149, 32, 199, 363, 59, 294, 146, 95, 38, 273, 41, 2, 50, 80, 77, 213, 42, 221, 72, 74, 106, 26, 109, 75, 70, 123, 202, 16, 67, 163, 28, 91, 311, 37, 12, 100, 25, 11, 68, 31, 82, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 0.39", "12 0.57", "14 -0.15", "15 0.16", "16 0.44", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "32 0.15", "33 0.37", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.37", "5 -0.62", "6 -0.8", "7 0.14", "8 0.34", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "5 1 7 8 9 10 rings", "6 13 17 18 19 21 22 rings", "6 20 23 24 26 27 28 rings", "6 5 9 10 11 14 15 rings" } } }, count { heavy-atom 28, 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 } } }