PC-Compounds ::= { { id { id cid 84290 }, 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 }, element { o, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 14, 33, 14, 12, 13, 30, 6, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 12, 23, 24, 11, 25, 26, 27, 28, 29, 14, 31, 32 }, order { double, 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, 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 }, conformers { { x { { 1634, 10, -3 }, { 39082, 10, -4 }, { 58469, 10, -4 }, { 26606, 10, -4 }, { -22395, 10, -4 }, { -34503, 10, -4 }, { -9443, 10, -4 }, { -47398, 10, -4 }, { 2678, 10, -4 }, { -59799, 10, -4 }, { -72531, 10, -4 }, { 15728, 10, -4 }, { 40211, 10, -4 }, { 46955, 10, -4 }, { -23755, 10, -4 }, { -21672, 10, -4 }, { -33047, 10, -4 }, { -35402, 10, -4 }, { -8206, 10, -4 }, { -10056, 10, -4 }, { -48879, 10, -4 }, { -46346, 10, -4 }, { 3292, 10, -4 }, { 1692, 10, -4 }, { -61186, 10, -4 }, { -58199, 10, -4 }, { -81049, 10, -4 }, { -74665, 10, -4 }, { -71639, 10, -4 }, { 25075, 10, -4 }, { 40264, 10, -4 }, { 45756, 10, -4 }, { 43696, 10, -4 } }, y { { 8661, 10, -4 }, { -16274, 10, -4 }, { -5622, 10, -4 }, { 5183, 10, -4 }, { 976, 10, -4 }, { 1537, 10, -4 }, { 4172, 10, -4 }, { -2037, 10, -4 }, { 3283, 10, -4 }, { -1861, 10, -4 }, { -6092, 10, -4 }, { 6038, 10, -4 }, { 7341, 10, -4 }, { -5303, 10, -4 }, { 8098, 10, -4 }, { -902, 10, -3 }, { -5433, 10, -4 }, { 11587, 10, -4 }, { -2814, 10, -4 }, { 14227, 10, -4 }, { 4967, 10, -4 }, { -12021, 10, -4 }, { -6736, 10, -4 }, { 10525, 10, -4 }, { 8223, 10, -4 }, { -8546, 10, -4 }, { -5761, 10, -4 }, { 574, 10, -4 }, { -16301, 10, -4 }, { 2752, 10, -4 }, { 14556, 10, -4 }, { 11308, 10, -4 }, { -24362, 10, -4 } }, z { { 12197, 10, -4 }, { -207, 10, -4 }, { 4834, 10, -4 }, { -8352, 10, -4 }, { -5275, 10, -4 }, { 4069, 10, -4 }, { 2201, 10, -4 }, { -3354, 10, -4 }, { -7043, 10, -4 }, { 5607, 10, -4 }, { -1557, 10, -4 }, { 216, 10, -4 }, { -4001, 10, -4 }, { 664, 10, -4 }, { -13503, 10, -4 }, { -9734, 10, -4 }, { 1241, 10, -3 }, { 8363, 10, -4 }, { 10571, 10, -4 }, { 6547, 10, -4 }, { -11667, 10, -4 }, { -7782, 10, -4 }, { -1146, 10, -3 }, { -15217, 10, -4 }, { 9682, 10, -4 }, { 14152, 10, -4 }, { 5307, 10, -4 }, { -9972, 10, -4 }, { -54, 10, -2 }, { -18097, 10, -4 }, { 4223, 10, -4 }, { -1255, 10, -3 }, { 2879, 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 "0001494200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58773, 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 { 40666, 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 { "10354089 29 15770061635434128989", "117890 112 11167946857400405587", "12714333 28 8286200548088517143", "12815109 37 12967130510382795699", "13533116 47 18273216365829031218", "14123238 8 11386364851011468981", "1420 363 16805327699815050793", "14251718 22 15574714694767488855", "14251732 16 11023812990764974237", "14251764 18 17703789249463900473", "14251764 46 12612750220321810361", "15242439 84 15502378945699454925", "17834072 33 18260831522434759429", "17834072 8 16225766324499687843", "17834076 25 17346882256444978885", "20621476 8 17095518471256093421", "20645477 70 18187929443817445478", "20767249 213 11455889165774077623", "21130983 4 11527948971773124939", "22224240 67 15769766958113059646", "23035841 295 17603304865164759003", "23402539 116 17632573856111736533", "23557571 272 15213294193094088383", "29717793 49 17675927599130447965", "42788 4 18187365437307155805", "4990 188 17022904532154188370", "5104073 3 16844723283085244459", "542803 24 8214145144710782981", "57483677 66 18259703415310553803", "8209 1 16515402975596057245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26552, 10, -2 }, { 1693, 10, -2 }, { 96, 10, -2 }, { 85, 10, -2 }, { 1509, 10, -2 }, { 21, 10, -2 }, { 7, 10, -2 }, { 523, 10, -2 }, { 69, 10, -2 }, { -98, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -1, 10, -1 }, { -16, 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 { 492792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1661, 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 { 1, 292, 137, 133, 136, 181, 313, 365, 69, 237, 225, 253, 88, 32, 79, 336, 128, 350, 117, 100, 81, 201, 185, 357, 6, 367, 26, 220, 366, 305, 55, 39, 314, 48, 180, 362, 131, 296, 52, 207, 124, 214, 64, 318, 141, 19, 164, 104, 178, 53, 108, 103, 84, 70, 311, 14, 370, 60, 49, 115, 175, 51, 338, 372, 75, 270, 331, 364, 121, 85, 170, 173, 46, 210, 283, 63, 302, 87, 290, 209, 42, 250, 80, 110, 28, 337, 342, 41, 205, 9, 98, 306, 139, 312, 241, 371, 7, 299, 361, 263, 256, 310, 213, 29, 260, 182, 369, 71, 208, 74, 172, 179, 94, 36, 188, 346, 35, 294, 12, 3, 280, 258, 68, 252, 304, 171, 5, 95, 153, 330, 335, 320, 363, 150, 289, 278, 67, 38, 316, 184, 255, 323, 368, 47, 30, 235, 113, 183, 322, 155, 86, 373, 54, 23, 21, 358, 146, 18, 345, 89, 76, 319, 105, 62, 267, 301, 50, 231, 279, 240, 22, 118, 257, 147, 130, 211, 187, 190, 326, 91, 223, 228, 160, 189, 152, 192, 2, 66, 265, 206, 324, 273, 82, 17, 43, 355, 44, 40, 262, 107, 321, 145, 96, 254, 142, 31, 156, 157, 264, 57, 236, 215, 8, 99, 222, 344, 276, 341, 300, 11, 297, 287, 161, 356, 78, 20, 286, 251, 285, 295, 138, 56, 111, 33, 61, 354, 198, 261, 4, 199, 274, 162, 134, 269, 284, 154, 232, 163, 308, 148, 143, 16, 123, 27, 177, 83, 73, 329, 197, 132, 196, 247, 315, 224, 242, 10, 239, 332, 129, 233, 159, 259, 202, 347, 360, 90, 144, 351, 158, 281, 149, 219, 221, 34, 293, 176, 298, 248, 343, 174, 140, 135, 282, 277, 120, 168, 102, 339, 122, 266, 15, 226, 327, 25, 359, 13, 125, 245, 24, 166, 127, 340, 288, 191, 65, 243, 238, 109, 167, 37, 119, 291, 218, 200, 328, 101, 193, 106, 217, 307, 203, 126, 325, 227, 272, 353, 59, 165, 151, 92, 230, 97, 93, 204, 72, 309, 45, 186, 268, 212, 229, 116, 194, 333, 275, 244, 352, 234, 317, 303, 249, 348, 169, 58, 216, 195, 114, 349, 246, 112, 77, 334, 271 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.57", "12 0.57", "13 0.36", "14 0.66", "2 -0.65", "3 -0.57", "30 0.37", "33 0.5", "4 -0.73", "9 0.06" } }, { 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 { 9, 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 2 3 14 anion", "3 5 7 9 hydrophobe", "3 6 8 10 hydrophobe" } } }, count { heavy-atom 14, 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 2 } } }