PC-Compounds ::= { { id { id cid 6433714 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 6, 25, 11, 4, 5, 12, 13, 6, 14, 15, 7, 16, 17, 9, 18, 8, 19, 20, 21, 22, 23, 10, 24, 11, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 9, below 18, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 24, right 10, rtop 11, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 655, 10, -3 }, { 42581, 10, -4 }, { -13964, 10, -4 }, { -2127, 10, -4 }, { -26485, 10, -4 }, { 10295, 10, -4 }, { -38375, 10, -4 }, { -50312, 10, -4 }, { 15614, 10, -4 }, { 25229, 10, -4 }, { 30995, 10, -4 }, { -112, 10, -2 }, { -16519, 10, -4 }, { 299, 10, -4 }, { -5243, 10, -4 }, { -29329, 10, -4 }, { -24062, 10, -4 }, { 17945, 10, -4 }, { -41231, 10, -4 }, { -35531, 10, -4 }, { -53581, 10, -4 }, { -47845, 10, -4 }, { -58712, 10, -4 }, { 11507, 10, -4 }, { 3397, 10, -4 }, { 2932, 10, -3 }, { 24457, 10, -4 } }, y { { -23864, 10, -4 }, { 13602, 10, -4 }, { -3534, 10, -4 }, { -2986, 10, -4 }, { 3503, 10, -4 }, { -1032, 10, -3 }, { 2792, 10, -4 }, { 10528, 10, -4 }, { -4364, 10, -4 }, { 4944, 10, -4 }, { 97, 10, -2 }, { 1114, 10, -4 }, { -13974, 10, -4 }, { 7467, 10, -4 }, { -7645, 10, -4 }, { -972, 10, -4 }, { 14015, 10, -4 }, { -1082, 10, -3 }, { -7668, 10, -4 }, { 6914, 10, -4 }, { 6484, 10, -4 }, { 21105, 10, -4 }, { 9876, 10, -4 }, { -7876, 10, -4 }, { -27692, 10, -4 }, { 8688, 10, -4 }, { 9635, 10, -4 } }, z { { 937, 10, -4 }, { 401, 10, -3 }, { -961, 10, -4 }, { 8741, 10, -4 }, { 4365, 10, -4 }, { 3509, 10, -4 }, { -5227, 10, -4 }, { 161, 10, -4 }, { -9229, 10, -4 }, { -9513, 10, -4 }, { 3206, 10, -4 }, { -10498, 10, -4 }, { -3139, 10, -4 }, { 10988, 10, -4 }, { 18179, 10, -4 }, { 13969, 10, -4 }, { 6367, 10, -4 }, { 1132, 10, -3 }, { -6826, 10, -4 }, { -14977, 10, -4 }, { 9794, 10, -4 }, { 1527, 10, -4 }, { -6826, 10, -4 }, { -18661, 10, -4 }, { 9304, 10, -4 }, { -18812, 10, -4 }, { 12054, 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 "00622BB200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 97625, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25372, 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 { "11715629 250 18261671468157288917", "12032990 46 9007070058009206608", "12616999 72 16487254348580675837", "14123255 52 18411979165675955469", "14251718 22 17988918999221263997", "14366163 111 17346883334249967249", "14897335 6 18408602569540840243", "15061688 2 18200027473331707832", "15775835 57 18411416232607030180", "170605 34 18343585131154185318", "177051 138 8502367828607774589", "17834072 32 18192156108095998380", "18186145 218 18200331977463993678", "18342897 55 18413384337299503159", "20281407 28 12679467465008929711", "20606313 2 18201720677993670664", "20645477 70 17988084379200620903", "20724930 31 9871752382124373868", "20724930 37 16443062798654039937", "20820808 20 18343021081678573867", "20871999 31 17059764629068291783", "21119208 17 16487259889036096988", "21293036 1 16774079583152732373", "21499 59 18411697707689417799", "23402539 116 18272080643358096604", "23402655 69 17632860811018408241", "23590187 173 18412260627462250785", "328317 168 18340766034991061813", "42 15 12612752406734581093", "449060 62 18187089429333183101", "7364860 26 18267303136333754346", "94968 8 11383832662399679100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 843, 10, -2 }, { 149, 10, -2 }, { 92, 10, -2 }, { 673, 10, -2 }, { 68, 10, -2 }, { -8, 10, -2 }, { -535, 10, -2 }, { -26, 10, -2 }, { -92, 10, -2 }, { 13, 10, -2 }, { -27, 10, -2 }, { -2, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 394585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 213, 254, 46, 74, 83, 204, 344, 184, 288, 136, 13, 26, 282, 274, 233, 88, 266, 280, 95, 222, 167, 328, 210, 336, 42, 187, 16, 67, 324, 232, 311, 218, 121, 327, 94, 119, 319, 347, 145, 317, 63, 68, 338, 43, 255, 160, 70, 37, 258, 350, 334, 181, 277, 36, 179, 186, 318, 71, 330, 175, 290, 21, 221, 22, 345, 298, 289, 241, 41, 331, 284, 79, 14, 62, 321, 100, 124, 120, 293, 31, 226, 309, 25, 169, 310, 134, 286, 103, 50, 138, 291, 18, 20, 285, 348, 325, 296, 262, 329, 114, 162, 76, 308, 200, 248, 39, 216, 48, 35, 96, 123, 256, 230, 246, 257, 4, 56, 150, 340, 90, 33, 339, 264, 135, 61, 278, 30, 198, 304, 165, 259, 155, 287, 349, 143, 190, 105, 101, 223, 244, 38, 353, 117, 111, 89, 212, 147, 313, 66, 243, 351, 180, 77, 276, 15, 128, 176, 235, 156, 104, 137, 332, 234, 219, 231, 303, 192, 133, 140, 215, 178, 78, 151, 91, 182, 252, 158, 11, 202, 152, 191, 225, 127, 273, 72, 58, 249, 242, 281, 177, 12, 126, 85, 171, 307, 211, 148, 47, 157, 207, 201, 17, 54, 116, 279, 159, 65, 299, 352, 253, 297, 295, 129, 260, 203, 283, 99, 81, 53, 2, 196, 238, 132, 270, 40, 305, 294, 306, 97, 32, 27, 341, 271, 75, 131, 268, 189, 102, 337, 8, 267, 29, 209, 115, 275, 220, 55, 44, 139, 227, 224, 1, 314, 142, 214, 263, 98, 197, 343, 51, 245, 108, 240, 316, 269, 153, 23, 199, 342, 112, 168, 34, 261, 208, 161, 265, 302, 92, 49, 292, 323, 64, 141, 82, 9, 229, 154, 194, 170, 107, 28, 149, 86, 322, 185, 326, 205, 122, 301, 60, 174, 118, 333, 19, 106, 130, 236, 84, 146, 183, 346, 110, 80, 24, 272, 237, 10, 228, 109, 188, 125, 173, 172, 57, 144, 195, 113, 73, 163, 335, 45, 247, 6, 164, 300, 193, 59, 239, 3, 93, 250, 206, 251, 69, 87, 7, 166, 217, 52, 315, 312, 320 } } } } }, 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 -0.68", "10 -0.14", "11 0.5", "2 -0.57", "24 0.15", "25 0.4", "26 0.15", "27 0.06", "6 0.42", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 8 hydrophobe", "4 3 4 5 7 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }