PC-Compounds ::= { { id { id cid 5770420 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 25, 26, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 24, 27, 19, 26, 20, 26, 17, 29, 28, 12, 14, 30, 14, 24, 10, 13, 21, 28, 39, 24, 12, 13, 15, 16, 14, 17, 31, 18, 32, 18, 33, 20, 22, 23, 22, 25, 34, 25, 35, 36, 37, 38, 28, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, 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, 44 }, conformers { { x { { 7571, 10, -4 }, { 44766, 10, -4 }, { 40641, 10, -4 }, { -52419, 10, -4 }, { 31494, 10, -4 }, { -24795, 10, -4 }, { -9149, 10, -4 }, { -15193, 10, -4 }, { 24442, 10, -4 }, { -6691, 10, -4 }, { -30236, 10, -4 }, { -3253, 10, -3 }, { -2088, 10, -3 }, { -17714, 10, -4 }, { -37019, 10, -4 }, { -41314, 10, -4 }, { -45824, 10, -4 }, { -47922, 10, -4 }, { 38527, 10, -4 }, { 36171, 10, -4 }, { 2843, 10, -3 }, { 34769, 10, -4 }, { 29926, 10, -4 }, { -4078, 10, -4 }, { 26017, 10, -4 }, { 46079, 10, -4 }, { 20621, 10, -4 }, { 26152, 10, -4 }, { -49844, 10, -4 }, { -24433, 10, -4 }, { -34996, 10, -4 }, { -42961, 10, -4 }, { -54798, 10, -4 }, { 37019, 10, -4 }, { 28084, 10, -4 }, { 21068, 10, -4 }, { 56713, 10, -4 }, { 40885, 10, -4 }, { 19841, 10, -4 }, { 16661, 10, -4 }, { 28732, 10, -4 }, { -55906, 10, -4 }, { -39378, 10, -4 }, { -53046, 10, -4 } }, y { { 43134, 10, -4 }, { -22203, 10, -4 }, { -37533, 10, -4 }, { -28599, 10, -4 }, { 23647, 10, -4 }, { 12159, 10, -4 }, { 27562, 10, -4 }, { 12858, 10, -4 }, { 14691, 10, -4 }, { 22919, 10, -4 }, { -88, 10, -4 }, { 1556, 10, -4 }, { 9881, 10, -4 }, { 17248, 10, -4 }, { -10375, 10, -4 }, { -6634, 10, -4 }, { -18629, 10, -4 }, { -1677, 10, -3 }, { -16219, 10, -4 }, { -24974, 10, -4 }, { 135, 10, -3 }, { -2962, 10, -4 }, { -20954, 10, -4 }, { 29687, 10, -4 }, { -7577, 10, -4 }, { -35704, 10, -4 }, { 37908, 10, -4 }, { 24608, 10, -4 }, { -29986, 10, -4 }, { 15618, 10, -4 }, { -11347, 10, -4 }, { -5204, 10, -4 }, { -2327, 10, -3 }, { 3118, 10, -4 }, { -27883, 10, -4 }, { -4168, 10, -4 }, { -38354, 10, -4 }, { -42459, 10, -4 }, { 17156, 10, -4 }, { 37496, 10, -4 }, { 45253, 10, -4 }, { -38372, 10, -4 }, { -32573, 10, -4 }, { -21129, 10, -4 } }, z { { -7368, 10, -4 }, { -15043, 10, -4 }, { 3088, 10, -4 }, { -7715, 10, -4 }, { -11572, 10, -4 }, { 16557, 10, -4 }, { 6357, 10, -4 }, { -17137, 10, -4 }, { 9024, 10, -4 }, { -17412, 10, -4 }, { -142, 10, -3 }, { 12291, 10, -4 }, { -5203, 10, -4 }, { 6045, 10, -4 }, { -8251, 10, -4 }, { 19481, 10, -4 }, { -1167, 10, -4 }, { 12482, 10, -4 }, { -4531, 10, -4 }, { 5821, 10, -4 }, { 784, 10, -3 }, { -3827, 10, -4 }, { 1745, 10, -3 }, { -5945, 10, -4 }, { 18419, 10, -4 }, { -10142, 10, -4 }, { 4105, 10, -4 }, { -556, 10, -4 }, { -21671, 10, -4 }, { 26046, 10, -4 }, { -18849, 10, -4 }, { 30108, 10, -4 }, { 17846, 10, -4 }, { -12439, 10, -4 }, { 2558, 10, -3 }, { 27484, 10, -4 }, { -9964, 10, -4 }, { -17037, 10, -4 }, { 17754, 10, -4 }, { 14291, 10, -4 }, { 3967, 10, -4 }, { -25253, 10, -4 }, { -23605, 10, -4 }, { -27265, 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 "00580CB400000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83076, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66351, 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 { "10439779 11 13080567623031106032", "10622 236 18059000809361275999", "10928967 22 18337959965321861762", "11069576 57 18197490946976528765", "114674 6 18114746061230393968", "12107183 9 18198643055270307713", "13383661 66 17113574921020880290", "13692114 37 17334492096193723576", "14114206 34 17387136377348358216", "14251757 5 17759527664558402028", "14863182 85 18119251903200698228", "14950920 106 17060336305826286771", "150020 26 15983443779616352838", "17138139 8 16833741549534727869", "17809404 112 17975662083886758480", "17974551 9 15119315472450306682", "20028762 73 18125720338844103188", "20775530 9 18261679190091521722", "21285901 2 17242709113060308277", "23379529 103 17838063607088207606", "255183 313 17837734041758472928", "3383291 50 17762889975063312617", "3737641 26 18336841826800302196", "404807 14 18267580209522952807", "508706 21 17839180710279510358", "56633871 153 18198912418132839659", "70251023 43 18335424547246995306", "86090 222 17387426841855248091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55227, 10, -2 }, { 1135, 10, -2 }, { 566, 10, -2 }, { 184, 10, -2 }, { 572, 10, -2 }, { 18, 10, -1 }, { -4, 10, -2 }, { -1435, 10, -2 }, { 109, 10, -2 }, { -473, 10, -2 }, { 182, 10, -2 }, { 104, 10, -2 }, { -7, 10, -1 }, { -91, 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 { 1224083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3002, 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 { 5, 152, 158, 226, 181, 325, 87, 103, 286, 208, 105, 242, 244, 84, 346, 118, 305, 143, 273, 264, 54, 221, 350, 76, 133, 191, 349, 209, 11, 276, 95, 282, 329, 91, 327, 58, 215, 114, 258, 171, 14, 30, 225, 173, 322, 61, 126, 254, 289, 193, 88, 13, 205, 52, 6, 195, 67, 93, 25, 262, 291, 49, 122, 248, 124, 174, 176, 338, 270, 320, 151, 344, 89, 41, 86, 26, 138, 108, 51, 271, 198, 154, 166, 257, 199, 72, 318, 149, 223, 71, 185, 155, 279, 21, 32, 190, 311, 259, 216, 69, 334, 81, 75, 31, 45, 73, 172, 255, 157, 220, 323, 274, 68, 234, 253, 160, 15, 7, 194, 348, 196, 304, 310, 55, 65, 145, 213, 200, 3, 204, 266, 123, 272, 17, 74, 163, 47, 330, 290, 85, 295, 1, 153, 237, 218, 125, 106, 342, 110, 183, 63, 24, 202, 94, 57, 280, 10, 186, 42, 37, 222, 107, 92, 28, 235, 247, 307, 249, 62, 347, 285, 214, 136, 189, 269, 18, 219, 16, 64, 299, 48, 197, 268, 117, 20, 33, 8, 36, 177, 246, 170, 230, 79, 336, 284, 245, 283, 260, 150, 265, 148, 343, 60, 167, 83, 326, 22, 128, 39, 224, 35, 137, 4, 144, 43, 132, 34, 156, 337, 201, 53, 179, 236, 80, 19, 298, 127, 129, 130, 303, 331, 267, 324, 169, 232, 231, 239, 59, 217, 120, 12, 212, 29, 2, 142, 161, 317, 116, 168, 56, 296, 184, 238, 100, 140, 175, 23, 115, 252, 164, 44, 278, 321, 77, 40, 243, 188, 46, 287, 233, 97, 109, 119, 316, 134, 309, 102, 319, 131, 82, 261, 96, 27, 90, 241, 328, 112, 113, 111, 135, 335, 207, 293, 121, 210, 300, 38, 98, 251, 306, 288, 294, 78, 192, 50, 314, 211, 9, 297, 178, 313, 101, 315, 147, 141, 240, 182, 162, 256, 180, 203, 339, 292, 277, 70, 308, 159, 250, 302, 345, 66, 340, 301, 229, 206, 341, 139, 332, 187, 99, 165, 312, 227, 281, 228, 263, 275, 146, 333, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.33", "10 -0.31", "12 -0.15", "13 0.26", "14 0.11", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.12", "22 -0.15", "23 -0.15", "24 0.72", "25 -0.15", "26 0.56", "27 0.29", "28 0.57", "29 0.28", "3 -0.36", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.37", "4 -0.36", "5 -0.57", "6 0.03", "7 -0.57", "8 -0.26", "9 -0.55" } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 9 donor", "3 7 10 24 cation", "5 2 3 19 20 26 rings", "5 6 11 12 13 14 rings", "6 11 12 15 16 17 18 rings", "6 19 20 21 22 23 25 rings", "6 7 8 10 13 14 24 rings" } } }, count { heavy-atom 29, 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 8 } } }