PC-Compounds ::= { { id { id cid 67581892 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 15, 9, 11, 4, 5, 18, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 12, 14, 13, 35, 15, 17, 16, 36, 16, 37, 38, 39, 40 }, order { 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, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -65642, 10, -4 }, { -11131, 10, -4 }, { 37475, 10, -4 }, { 49814, 10, -4 }, { 24511, 10, -4 }, { 62659, 10, -4 }, { 12514, 10, -4 }, { 74496, 10, -4 }, { -38, 10, -3 }, { 87216, 10, -4 }, { -23499, 10, -4 }, { -32805, 10, -4 }, { -45388, 10, -4 }, { -26778, 10, -4 }, { -48666, 10, -4 }, { -3936, 10, -3 }, { -55035, 10, -4 }, { 39045, 10, -4 }, { 36443, 10, -4 }, { 51129, 10, -4 }, { 48026, 10, -4 }, { 25407, 10, -4 }, { 22954, 10, -4 }, { 64787, 10, -4 }, { 61235, 10, -4 }, { 14122, 10, -4 }, { 11439, 10, -4 }, { 72297, 10, -4 }, { 76121, 10, -4 }, { -1782, 10, -4 }, { 362, 10, -4 }, { 8602, 10, -3 }, { 95549, 10, -4 }, { 89878, 10, -4 }, { -3012, 10, -3 }, { -19931, 10, -4 }, { -4176, 10, -3 }, { -57763, 10, -4 }, { -64056, 10, -4 }, { -50764, 10, -4 } }, y { { -11779, 10, -4 }, { 6204, 10, -4 }, { 403, 10, -3 }, { -4625, 10, -4 }, { -4028, 10, -4 }, { 3488, 10, -4 }, { 5106, 10, -4 }, { -5584, 10, -4 }, { -2841, 10, -4 }, { 2447, 10, -4 }, { 2247, 10, -4 }, { 11769, 10, -4 }, { 7738, 10, -4 }, { -11308, 10, -4 }, { -5817, 10, -4 }, { -1534, 10, -3 }, { 18292, 10, -4 }, { 9688, 10, -4 }, { 11396, 10, -4 }, { -11714, 10, -4 }, { -10596, 10, -4 }, { -11269, 10, -4 }, { -9745, 10, -4 }, { 9112, 10, -4 }, { 10817, 10, -4 }, { 11138, 10, -4 }, { 12268, 10, -4 }, { -11354, 10, -4 }, { -12772, 10, -4 }, { -8721, 10, -4 }, { -9611, 10, -4 }, { 9497, 10, -4 }, { -4232, 10, -4 }, { 8116, 10, -4 }, { 22302, 10, -4 }, { -19017, 10, -4 }, { -25943, 10, -4 }, { 16941, 10, -4 }, { 18085, 10, -4 }, { 28342, 10, -4 } }, z { { -973, 10, -3 }, { 9591, 10, -4 }, { 239, 10, -3 }, { -325, 10, -4 }, { 3483, 10, -4 }, { -2151, 10, -4 }, { 5958, 10, -4 }, { -5547, 10, -4 }, { 7472, 10, -4 }, { -7751, 10, -4 }, { 5199, 10, -4 }, { 1042, 10, -4 }, { -3427, 10, -4 }, { 4891, 10, -4 }, { -3737, 10, -4 }, { 422, 10, -4 }, { -7779, 10, -4 }, { 11657, 10, -4 }, { -5676, 10, -4 }, { 7943, 10, -4 }, { -9355, 10, -4 }, { 11669, 10, -4 }, { -5744, 10, -4 }, { 7019, 10, -4 }, { -10185, 10, -4 }, { 14981, 10, -4 }, { -2285, 10, -4 }, { -14605, 10, -4 }, { 2568, 10, -4 }, { -1692, 10, -4 }, { 16061, 10, -4 }, { -1604, 10, -3 }, { -10147, 10, -4 }, { 1228, 10, -4 }, { 1333, 10, -4 }, { 8299, 10, -4 }, { 307, 10, -4 }, { -18297, 10, -4 }, { -1576, 10, -4 }, { -686, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040737C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301094, 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 { 30461, 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 7925624506205840966", "10066227 49 18058736793753671206", "10299344 5 12463570686764022836", "106641 1 12035734198189229421", "10968037 39 18342458140346624963", "11315181 36 17988928876701916256", "11719270 70 18272647906160946230", "12091667 2 18186525405548221672", "13288520 33 18201998850767706331", "13668630 136 17346602971896418670", "13964095 4 18409729543141813196", "14123256 10 18130790062278885862", "1420 363 16630809915666748178", "14251752 14 18408882928342810746", "14251764 18 17821443556693938770", "14251764 46 16732985327580164987", "14729087 3 13695863731718173654", "14849402 71 11167357545492467514", "15048467 5 13767923529395986514", "15183329 4 18040431084142737722", "155225 1 14562519671100710863", "15716309 27 13758356674417145330", "17780758 139 10879991363555996277", "18643901 69 18131067182533526255", "18681886 176 18342170103155771544", "19489759 90 18409730659785740049", "20281389 69 11386360453086589086", "20621476 8 14851602168768904730", "21150785 3 18408886252594672446", "21267235 1 18410575132794040131", "22224240 67 10592042449390923124", "2297311 6 18272087206300246601", "23035841 295 13470687049164002884", "23198884 109 17894910728685826747", "23402539 116 18260264148628145300", "23559900 14 18272643571499279680", "246663 6 15769780165285096782", "300161 21 15791728611971867064", "3004659 81 18410570704361089176", "33532 11 13398641516175295836", "9953998 17 9799691502220076423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34992, 10, -2 }, { 2338, 10, -2 }, { 137, 10, -2 }, { 93, 10, -2 }, { 4401, 10, -2 }, { 13, 10, -2 }, { -5, 10, -2 }, { -163, 10, -2 }, { -988, 10, -2 }, { -267, 10, -2 }, { -18, 10, -2 }, { -25, 10, -2 }, { 0, 10, 0 }, { 9, 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 { 673233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2177, 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, 85, 350, 241, 334, 37, 373, 24, 247, 57, 208, 2, 194, 275, 257, 349, 138, 296, 62, 352, 20, 303, 46, 142, 14, 119, 353, 221, 4, 300, 59, 111, 406, 72, 409, 162, 366, 279, 42, 166, 11, 89, 179, 250, 40, 403, 312, 108, 305, 240, 47, 94, 314, 120, 13, 97, 191, 407, 76, 394, 253, 75, 360, 413, 12, 49, 252, 149, 103, 109, 9, 174, 375, 67, 133, 154, 104, 224, 398, 392, 21, 175, 280, 158, 70, 152, 211, 220, 125, 370, 386, 87, 319, 151, 206, 197, 335, 207, 144, 333, 54, 404, 198, 177, 209, 264, 127, 397, 184, 273, 117, 64, 27, 19, 65, 356, 374, 56, 132, 71, 167, 380, 281, 164, 33, 216, 235, 160, 39, 359, 320, 372, 268, 218, 118, 148, 382, 139, 45, 287, 123, 16, 249, 395, 405, 36, 236, 263, 115, 185, 384, 25, 325, 130, 205, 361, 53, 199, 283, 126, 363, 22, 317, 147, 135, 251, 178, 91, 136, 371, 171, 202, 121, 92, 213, 170, 161, 69, 18, 146, 41, 173, 330, 31, 265, 301, 321, 246, 309, 364, 401, 58, 215, 163, 313, 271, 10, 51, 143, 141, 122, 84, 331, 172, 267, 269, 272, 310, 129, 52, 140, 17, 61, 195, 169, 212, 5, 248, 254, 239, 35, 400, 74, 256, 183, 187, 299, 78, 153, 83, 128, 124, 156, 411, 311, 354, 223, 88, 306, 255, 176, 278, 30, 326, 297, 34, 237, 192, 180, 105, 29, 44, 234, 410, 282, 289, 322, 131, 316, 15, 186, 200, 338, 362, 229, 233, 113, 276, 412, 262, 101, 181, 226, 157, 291, 347, 245, 368, 242, 28, 266, 66, 116, 284, 150, 261, 402, 203, 165, 336, 357, 155, 100, 7, 341, 228, 43, 189, 188, 3, 358, 86, 168, 190, 387, 79, 295, 222, 137, 231, 82, 258, 377, 244, 8, 217, 193, 219, 277, 345, 259, 293, 110, 342, 38, 290, 298, 232, 80, 55, 196, 328, 227, 112, 286, 302, 145, 343, 90, 288, 48, 270, 32, 260, 204, 385, 389, 243, 323, 327, 225, 201, 393, 337, 63, 388, 26, 81, 307, 315, 159, 399, 23, 134, 77, 93, 274, 99, 182, 351, 210, 318, 376, 98, 102, 60, 381, 95, 294, 340, 68, 355, 308, 369, 378, 114, 238, 6, 106, 346, 73, 285, 107, 396, 367, 329, 230, 344, 292, 324, 408, 348, 332, 383, 214, 96, 390, 365, 50, 304, 379, 391, 339 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.11", "11 0.08", "12 -0.15", "13 -0.14", "14 -0.15", "15 0.11", "16 -0.15", "17 0.14", "2 -0.36", "35 0.15", "36 0.15", "37 0.15", "9 0.28" } }, { 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 { 8, 10, 0 } }, { 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 { "6", "1 1 hydrophobe", "1 10 hydrophobe", "1 2 acceptor", "3 3 5 7 hydrophobe", "3 4 6 8 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 17, 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 1 } } }