PC-Compounds ::= { { id { id cid 28910092 }, 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 { cl, cl, o, o, o, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 26, 13, 14, 15, 19, 8, 9, 10, 12, 15, 17, 11, 27, 28, 13, 29, 30, 14, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 16, 18, 19, 20, 41, 21, 42, 43, 20, 44, 22, 23, 24, 25, 45, 26, 46, 26, 47 }, order { single, single, 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, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, 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, 44, 45, 46, 47 }, conformers { { x { { -51103, 10, -4 }, { -65246, 10, -4 }, { 66068, 10, -4 }, { 5846, 10, -4 }, { -29137, 10, -4 }, { 49649, 10, -4 }, { 8103, 10, -4 }, { 46733, 10, -4 }, { 61956, 10, -4 }, { 50868, 10, -4 }, { 322, 10, -2 }, { 21783, 10, -4 }, { 64862, 10, -4 }, { 54025, 10, -4 }, { 1, 10, -4 }, { -1254, 10, -3 }, { 2955, 10, -4 }, { -22017, 10, -4 }, { -17905, 10, -4 }, { -9131, 10, -4 }, { -33035, 10, -4 }, { -46453, 10, -4 }, { -29577, 10, -4 }, { -56414, 10, -4 }, { -39538, 10, -4 }, { -52957, 10, -4 }, { 48237, 10, -4 }, { 53546, 10, -4 }, { 70416, 10, -4 }, { 60885, 10, -4 }, { 41571, 10, -4 }, { 58866, 10, -4 }, { 30996, 10, -4 }, { 30202, 10, -4 }, { 23072, 10, -4 }, { 2358, 10, -3 }, { 57046, 10, -4 }, { 74343, 10, -4 }, { 55527, 10, -4 }, { 45836, 10, -4 }, { 9732, 10, -4 }, { -16781, 10, -4 }, { -25504, 10, -4 }, { -1263, 10, -3 }, { -19234, 10, -4 }, { -66885, 10, -4 }, { -367, 10, -2 } }, y { { 8937, 10, -4 }, { -26272, 10, -4 }, { -2182, 10, -3 }, { -624, 10, -3 }, { 25592, 10, -4 }, { -1162, 10, -4 }, { 12527, 10, -4 }, { 12853, 10, -4 }, { -5467, 10, -4 }, { -3302, 10, -4 }, { 16476, 10, -4 }, { 8776, 10, -4 }, { -20074, 10, -4 }, { -17964, 10, -4 }, { 4397, 10, -4 }, { 8531, 10, -4 }, { 24551, 10, -4 }, { 927, 10, -4 }, { 21546, 10, -4 }, { 295, 10, -2 }, { -569, 10, -3 }, { -2652, 10, -4 }, { -1509, 10, -3 }, { -9016, 10, -4 }, { -2145, 10, -3 }, { -18414, 10, -4 }, { 148, 10, -2 }, { 19585, 10, -4 }, { 766, 10, -4 }, { -4475, 10, -4 }, { -828, 10, -4 }, { 2981, 10, -4 }, { 27214, 10, -4 }, { 15316, 10, -4 }, { 11183, 10, -4 }, { -2017, 10, -4 }, { -26734, 10, -4 }, { -23117, 10, -4 }, { -19458, 10, -4 }, { -24546, 10, -4 }, { 30055, 10, -4 }, { -6957, 10, -4 }, { 768, 10, -3 }, { 38936, 10, -4 }, { -17765, 10, -4 }, { -6658, 10, -4 }, { -28777, 10, -4 } }, z { { -20851, 10, -4 }, { 17317, 10, -4 }, { -7855, 10, -4 }, { -5672, 10, -4 }, { -3092, 10, -4 }, { 2812, 10, -4 }, { 65, 10, -2 }, { 5758, 10, -4 }, { 9591, 10, -4 }, { -11675, 10, -4 }, { 2547, 10, -4 }, { 10657, 10, -4 }, { 6268, 10, -4 }, { -14491, 10, -4 }, { -2089, 10, -4 }, { -5474, 10, -4 }, { 11219, 10, -4 }, { -14379, 10, -4 }, { -263, 10, -4 }, { 8527, 10, -4 }, { -6634, 10, -4 }, { -8934, 10, -4 }, { 3075, 10, -4 }, { -1528, 10, -4 }, { 10484, 10, -4 }, { 8182, 10, -4 }, { 16461, 10, -4 }, { 397, 10, -4 }, { 6413, 10, -4 }, { 20454, 10, -4 }, { -16889, 10, -4 }, { -15808, 10, -4 }, { 4506, 10, -4 }, { -8168, 10, -4 }, { 21305, 10, -4 }, { 10111, 10, -4 }, { 10125, 10, -4 }, { 10817, 10, -4 }, { -25232, 10, -4 }, { -1134, 10, -3 }, { 17665, 10, -4 }, { -19954, 10, -4 }, { -22249, 10, -4 }, { 12499, 10, -4 }, { 4988, 10, -4 }, { -3308, 10, -4 }, { 17996, 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 "01B9220C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 644559, 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 { 35522, 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 { "10280341 67 11171356486842782158", "10533779 47 18265628757263128507", "117089 54 18055080861577860550", "11796584 16 18187352251287922426", "11809386 21 18265328409518908784", "11961588 58 9007064526207601205", "12166972 35 17749395888014338924", "12403259 118 12679178357986071745", "12422481 6 17060070206942784700", "12633257 1 16128374925769369580", "12760667 363 18272929414457339973", "13673619 4 18114184194099178755", "13782708 43 18261954175826887187", "13914758 101 17060619984922384553", "14211702 104 18341331107222576546", "14216079 64 18412546539667711955", "14251764 30 18337955704861438507", "14767858 380 13767921347209754319", "15042514 8 18271810073050792760", "15510800 12 18272093743552201294", "18335252 98 18189056554889183040", "193927 3 18413108359997021140", "21279426 13 18335132094402362987", "21315764 119 17677042430875160782", "21623969 137 18272932743632377710", "21682296 61 18059858333371292214", "2303208 19 18261110806999299987", "23424784 1240 17988651731986286886", "23559900 14 18335973250894589877", "25122255 55 18409169913424971586", "2748736 6 8790613580326109774", "3089732 80 18412548721411027294", "329604 57 18410295809316298342", "34797466 226 17313667182247908892", "4107672 100 17313378999133344047", "439807 62 18333732390715964138", "4461854 278 17704071811964831974", "484985 159 18408327670870892027", "5104073 3 18131347484746729984", "513202 73 18343305855643854865", "563151 40 17749953237800190265", "56633871 153 18130786827873379447", "59755656 215 18336820905692694230", "636775 8 18411147922739641510", "7918774 8 18338243755211435954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51124, 10, -2 }, { 1795, 10, -2 }, { 312, 10, -2 }, { 153, 10, -2 }, { 1497, 10, -2 }, { 5, 10, -1 }, { -31, 10, -2 }, { -1593, 10, -2 }, { 8, 10, -2 }, { -98, 10, -2 }, { 108, 10, -2 }, { -95, 10, -2 }, { -21, 10, -2 }, { 322, 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 { 1059079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2928, 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 { 4, 141, 303, 234, 173, 119, 289, 67, 388, 227, 301, 226, 123, 199, 237, 324, 147, 88, 100, 135, 204, 164, 251, 351, 145, 255, 361, 169, 242, 136, 208, 170, 343, 194, 344, 197, 162, 109, 174, 117, 296, 375, 376, 356, 27, 225, 118, 140, 270, 286, 172, 37, 260, 40, 391, 223, 389, 220, 14, 179, 214, 377, 229, 184, 263, 213, 394, 152, 368, 336, 300, 281, 230, 133, 341, 310, 114, 86, 70, 115, 192, 143, 21, 241, 318, 212, 221, 171, 386, 282, 298, 92, 319, 238, 311, 42, 189, 79, 41, 29, 161, 256, 315, 195, 130, 55, 176, 279, 235, 65, 112, 381, 101, 278, 64, 127, 233, 205, 82, 107, 182, 364, 322, 333, 347, 202, 365, 290, 280, 392, 331, 163, 285, 359, 224, 201, 283, 366, 49, 137, 120, 378, 73, 45, 7, 273, 358, 167, 131, 393, 48, 219, 353, 340, 350, 232, 305, 89, 383, 247, 81, 178, 269, 19, 71, 236, 380, 346, 306, 243, 259, 218, 44, 166, 209, 384, 46, 272, 217, 77, 12, 327, 372, 116, 200, 246, 139, 22, 128, 52, 180, 345, 292, 271, 264, 108, 156, 349, 17, 191, 203, 175, 38, 129, 93, 122, 352, 121, 314, 24, 8, 5, 177, 97, 275, 6, 339, 186, 240, 16, 68, 94, 25, 53, 105, 231, 307, 228, 257, 268, 267, 338, 1, 36, 146, 330, 396, 84, 183, 277, 34, 253, 59, 15, 134, 215, 367, 193, 9, 374, 216, 248, 157, 95, 39, 329, 276, 196, 3, 334, 265, 362, 357, 323, 168, 198, 32, 62, 258, 90, 142, 369, 87, 153, 148, 104, 266, 83, 181, 348, 138, 28, 85, 80, 57, 210, 165, 244, 390, 43, 261, 33, 113, 23, 385, 284, 379, 211, 10, 99, 106, 245, 321, 74, 299, 252, 222, 254, 187, 316, 387, 20, 150, 355, 72, 111, 66, 126, 155, 188, 125, 159, 144, 98, 302, 312, 124, 190, 332, 76, 239, 373, 326, 293, 154, 262, 328, 63, 382, 250, 13, 371, 35, 103, 395, 295, 363, 207, 325, 335, 291, 287, 50, 151, 75, 11, 317, 78, 354, 297, 206, 304, 18, 26, 47, 158, 91, 337, 96, 60, 58, 54, 320, 110, 51, 342, 370, 102, 2, 30, 61, 132, 56, 249, 274, 31, 160, 69, 294, 309, 308, 288, 313, 360, 185, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.27", "12 0.37", "13 0.28", "14 0.28", "15 -0.05", "16 -0.12", "17 -0.05", "18 0.28", "19 0.54", "2 -0.18", "20 -0.14", "21 -0.14", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.56", "4 -0.85", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.81", "7 -0.57", "8 0.27", "9 0.27" } }, { 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 { 72, 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 { "7", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "6 21 22 23 24 25 26 rings", "6 3 6 9 10 13 14 rings", "6 7 15 16 17 19 20 rings" } } }, count { heavy-atom 26, 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 } } }