PC-Compounds ::= { { id { id cid 1095474 }, 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, 48 }, element { s, o, o, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 18, 19, 14, 23, 9, 12, 14, 19, 21, 41, 19, 23, 21, 44, 45, 9, 10, 29, 30, 31, 32, 11, 33, 34, 12, 13, 15, 16, 35, 18, 17, 36, 17, 37, 38, 39, 40, 21, 22, 23, 24, 25, 26, 42, 27, 43, 28, 46, 28, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 45, 46, 47, 48 }, conformers { { x { { 1753, 10, -3 }, { 33194, 10, -4 }, { -14554, 10, -4 }, { 27622, 10, -4 }, { -3049, 10, -4 }, { 323, 10, -4 }, { -20607, 10, -4 }, { 36628, 10, -4 }, { 30776, 10, -4 }, { 26541, 10, -4 }, { 21065, 10, -4 }, { 21563, 10, -4 }, { 14955, 10, -4 }, { 30421, 10, -4 }, { 1566, 10, -3 }, { 9393, 10, -4 }, { 9719, 10, -4 }, { 30156, 10, -4 }, { 3602, 10, -4 }, { -18402, 10, -4 }, { -14234, 10, -4 }, { -30102, 10, -4 }, { -10755, 10, -4 }, { -42691, 10, -4 }, { -28622, 10, -4 }, { -5388, 10, -3 }, { -39811, 10, -4 }, { -52441, 10, -4 }, { 45853, 10, -4 }, { 39262, 10, -4 }, { 38206, 10, -4 }, { 21588, 10, -4 }, { 31366, 10, -4 }, { 18179, 10, -4 }, { 14512, 10, -4 }, { 15286, 10, -4 }, { 4719, 10, -4 }, { 5241, 10, -4 }, { 27805, 10, -4 }, { 39963, 10, -4 }, { 26, 10, -4 }, { -43971, 10, -4 }, { -18842, 10, -4 }, { -28796, 10, -4 }, { -1692, 10, -3 }, { -63712, 10, -4 }, { -38689, 10, -4 }, { -61151, 10, -4 } }, y { { 35963, 10, -4 }, { 13394, 10, -4 }, { 9906, 10, -4 }, { 67, 10, -3 }, { 22183, 10, -4 }, { 22014, 10, -4 }, { 10777, 10, -4 }, { -14213, 10, -4 }, { -618, 10, -4 }, { -25023, 10, -4 }, { -23278, 10, -4 }, { -10884, 10, -4 }, { -34443, 10, -4 }, { 12545, 10, -4 }, { -1022, 10, -3 }, { -33547, 10, -4 }, { -21427, 10, -4 }, { 25286, 10, -4 }, { 25708, 10, -4 }, { 9719, 10, -4 }, { 14075, 10, -4 }, { 1116, 10, -4 }, { 13862, 10, -4 }, { 6799, 10, -4 }, { -12723, 10, -4 }, { -1418, 10, -4 }, { -20939, 10, -4 }, { -15287, 10, -4 }, { -158, 10, -2 }, { -14692, 10, -4 }, { 6907, 10, -4 }, { 1344, 10, -4 }, { -34817, 10, -4 }, { -24659, 10, -4 }, { -43935, 10, -4 }, { -951, 10, -4 }, { -42223, 10, -4 }, { -20585, 10, -4 }, { 23891, 10, -4 }, { 30089, 10, -4 }, { 25375, 10, -4 }, { 1759, 10, -3 }, { -17273, 10, -4 }, { 484, 10, -3 }, { 14354, 10, -4 }, { 2983, 10, -4 }, { -31737, 10, -4 }, { -21685, 10, -4 } }, z { { 2945, 10, -4 }, { 16042, 10, -4 }, { -23622, 10, -4 }, { -2958, 10, -4 }, { 12317, 10, -4 }, { -11049, 10, -4 }, { 23714, 10, -4 }, { -20701, 10, -4 }, { -17307, 10, -4 }, { -17373, 10, -4 }, { -3448, 10, -4 }, { 3353, 10, -4 }, { 2555, 10, -4 }, { 406, 10, -3 }, { 16101, 10, -4 }, { 15259, 10, -4 }, { 22004, 10, -4 }, { -4094, 10, -4 }, { 933, 10, -4 }, { -172, 10, -4 }, { 12004, 10, -4 }, { -1618, 10, -4 }, { -12623, 10, -4 }, { -3384, 10, -4 }, { -1215, 10, -4 }, { -4763, 10, -4 }, { -2592, 10, -4 }, { -4369, 10, -4 }, { -14967, 10, -4 }, { -31324, 10, -4 }, { -20136, 10, -4 }, { -22962, 10, -4 }, { -1838, 10, -3 }, { -24465, 10, -4 }, { -2736, 10, -4 }, { 21738, 10, -4 }, { 1981, 10, -3 }, { 31867, 10, -4 }, { -14638, 10, -4 }, { -3402, 10, -4 }, { 21435, 10, -4 }, { -3718, 10, -4 }, { 15, 10, -3 }, { 23733, 10, -4 }, { 32435, 10, -4 }, { -6146, 10, -4 }, { -2285, 10, -4 }, { -5443, 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 "0010B73200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91649, 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 { 50842, 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 { "108634 29 17974296717983901418", "11370993 70 18048591813920787745", "11578080 2 17604972750815145093", "12156800 1 12184847658202147002", "12403259 327 13973955489480128524", "12553582 1 18123197796432856802", "12596599 1 18200323125473132331", "13583140 156 17917134105305217993", "14787075 74 17841148067436150221", "15324115 91 16805601439323904019", "15635459 17 18408321090358625295", "15664445 248 18335420183555538772", "17138139 8 17481975045129102271", "17492 54 17823710839574640852", "19026451 147 18410851027733118090", "20691752 17 18188789291769350688", "21197605 99 17617943972993418955", "21421861 104 18411140225651494201", "23559900 14 18202000989207960253", "238 59 17895208670445941474", "239999 70 18413107294317546398", "2818148 4 17981902842897895926", "35225 105 17332258991670395692", "460360 51 17679566867034752997", "463206 1 18260832536131742843", "6443956 14 18409166640612887101", "6823239 73 18342175540120287294", "70251023 43 18192156984100372323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54841, 10, -2 }, { 813, 10, -2 }, { 426, 10, -2 }, { 198, 10, -2 }, { 1035, 10, -2 }, { 34, 10, -2 }, { 14, 10, -2 }, { 218, 10, -2 }, { -264, 10, -2 }, { -319, 10, -2 }, { 76, 10, -2 }, { -112, 10, -2 }, { 5, 10, -1 }, { 33, 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 { 1183859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3025, 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 { 2, 227, 30, 178, 255, 311, 160, 219, 74, 9, 223, 346, 115, 375, 377, 304, 279, 152, 243, 323, 320, 352, 365, 37, 302, 72, 4, 370, 290, 284, 270, 230, 267, 253, 85, 235, 332, 209, 245, 147, 38, 357, 315, 262, 27, 293, 327, 336, 3, 361, 351, 22, 355, 21, 100, 33, 272, 28, 307, 6, 358, 170, 280, 322, 369, 256, 119, 1, 334, 95, 299, 325, 52, 339, 264, 244, 331, 232, 113, 185, 183, 71, 364, 250, 180, 238, 297, 45, 51, 7, 195, 240, 39, 107, 372, 159, 16, 258, 96, 354, 17, 210, 126, 263, 309, 31, 70, 313, 75, 373, 15, 329, 222, 228, 306, 260, 62, 120, 57, 34, 239, 55, 303, 234, 199, 305, 367, 66, 328, 5, 237, 363, 360, 65, 131, 214, 35, 281, 212, 257, 241, 276, 205, 36, 165, 319, 78, 274, 32, 296, 11, 118, 349, 20, 269, 14, 345, 40, 268, 330, 333, 204, 266, 215, 142, 368, 172, 42, 192, 198, 121, 182, 371, 350, 252, 89, 211, 300, 324, 314, 362, 143, 175, 145, 99, 292, 207, 13, 208, 347, 310, 273, 153, 189, 79, 91, 155, 134, 342, 136, 93, 341, 123, 265, 60, 12, 90, 317, 18, 29, 122, 8, 92, 149, 124, 68, 44, 117, 298, 26, 247, 141, 104, 125, 138, 194, 41, 291, 259, 81, 111, 82, 187, 23, 221, 226, 236, 167, 278, 110, 190, 201, 326, 98, 359, 50, 286, 162, 148, 242, 54, 206, 224, 133, 229, 348, 197, 318, 231, 277, 114, 308, 19, 158, 271, 127, 43, 97, 88, 248, 287, 132, 151, 106, 10, 171, 261, 163, 289, 25, 288, 59, 109, 157, 217, 53, 283, 156, 193, 154, 58, 48, 344, 130, 246, 337, 213, 216, 76, 112, 140, 49, 177, 282, 366, 251, 168, 24, 225, 144, 64, 338, 77, 139, 129, 218, 340, 321, 161, 376, 103, 166, 174, 316, 164, 69, 61, 203, 301, 150, 335, 94, 196, 102, 220, 356, 56, 84, 87, 47, 67, 200, 116, 63, 312, 176, 101, 188, 135, 181, 146, 73, 83, 295, 249, 108, 128, 86, 275, 285, 137, 105, 173, 46, 353, 80, 186, 169, 294, 179, 184, 374, 254, 202, 343, 233, 191 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.37", "10 0.14", "11 -0.14", "12 0.12", "13 -0.15", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.29", "19 0.64", "2 -0.57", "20 -0.01", "21 0.2", "22 0.03", "23 0.77", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.48", "41 0.4", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 -0.66", "7 -0.9", "9 0.3" } }, { 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 { 58, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "6 11 12 13 15 16 17 rings", "6 22 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings", "6 5 6 19 20 21 23 rings" } } }, count { heavy-atom 28, 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 9 } } }