PC-Compounds ::= { { id { id cid 4084 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 10, 13, 16, 37, 16, 17, 9, 11, 13, 12, 17, 35, 18, 24, 12, 26, 11, 14, 15, 16, 27, 13, 28, 29, 30, 31, 32, 33, 34, 18, 19, 36, 20, 21, 22, 38, 23, 39, 25, 40, 25, 41, 42, 43, 44 }, order { single, single, double, single, single, double, double, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 6, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 16, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 9, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 18, above 8, top 17, bottom 19, below 36, parity any, type tetrahedral } }, 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 { { 23744, 10, -4 }, { 2075, 10, -3 }, { 35878, 10, -4 }, { 56689, 10, -4 }, { -19117, 10, -4 }, { 23389, 10, -4 }, { -6947, 10, -4 }, { -41268, 10, -4 }, { 13674, 10, -4 }, { 38744, 10, -4 }, { 37559, 10, -4 }, { 6363, 10, -4 }, { 17465, 10, -4 }, { 51326, 10, -4 }, { 38152, 10, -4 }, { 44675, 10, -4 }, { -18747, 10, -4 }, { -31269, 10, -4 }, { -35992, 10, -4 }, { -31264, 10, -4 }, { -44961, 10, -4 }, { -35626, 10, -4 }, { -49324, 10, -4 }, { -49235, 10, -4 }, { -44656, 10, -4 }, { 8379, 10, -4 }, { 41891, 10, -4 }, { 6457, 10, -4 }, { 51795, 10, -4 }, { 6036, 10, -3 }, { 51802, 10, -4 }, { 47111, 10, -4 }, { 37656, 10, -4 }, { 29494, 10, -4 }, { -7741, 10, -4 }, { -28805, 10, -4 }, { 403, 10, -2 }, { -24229, 10, -4 }, { -48639, 10, -4 }, { -31989, 10, -4 }, { -56329, 10, -4 }, { -57069, 10, -4 }, { -48885, 10, -4 }, { -48046, 10, -4 } }, y { { -1638, 10, -4 }, { 24918, 10, -4 }, { -7521, 10, -4 }, { -6799, 10, -4 }, { 15415, 10, -4 }, { 3473, 10, -4 }, { 11087, 10, -4 }, { 20165, 10, -4 }, { -622, 10, -4 }, { -6641, 10, -4 }, { 1546, 10, -4 }, { 12626, 10, -4 }, { 15479, 10, -4 }, { -2917, 10, -4 }, { -21844, 10, -4 }, { -4657, 10, -4 }, { 12639, 10, -4 }, { 10728, 10, -4 }, { -362, 10, -3 }, { -1262, 10, -3 }, { -7489, 10, -4 }, { -25862, 10, -4 }, { -2073, 10, -3 }, { 24798, 10, -4 }, { -29916, 10, -4 }, { -9799, 10, -4 }, { 11568, 10, -4 }, { 19864, 10, -4 }, { -8203, 10, -4 }, { -5555, 10, -4 }, { 7837, 10, -4 }, { -25482, 10, -4 }, { -27181, 10, -4 }, { -24885, 10, -4 }, { 869, 10, -3 }, { 13381, 10, -4 }, { -11551, 10, -4 }, { -9573, 10, -4 }, { -577, 10, -4 }, { -33017, 10, -4 }, { -23899, 10, -4 }, { 31969, 10, -4 }, { 22039, 10, -4 }, { -40229, 10, -4 } }, z { { 21773, 10, -4 }, { -1315, 10, -3 }, { -22851, 10, -4 }, { -13579, 10, -4 }, { 17296, 10, -4 }, { -3649, 10, -4 }, { -1971, 10, -4 }, { 2118, 10, -4 }, { 6539, 10, -4 }, { 11948, 10, -4 }, { -1101, 10, -4 }, { 3976, 10, -4 }, { -6324, 10, -4 }, { 19817, 10, -4 }, { 9868, 10, -4 }, { -12945, 10, -4 }, { 5321, 10, -4 }, { -3092, 10, -4 }, { -2629, 10, -4 }, { -12036, 10, -4 }, { 7191, 10, -4 }, { -11611, 10, -4 }, { 7617, 10, -4 }, { -6742, 10, -4 }, { -1785, 10, -4 }, { 3793, 10, -4 }, { 149, 10, -4 }, { 12209, 10, -4 }, { 29409, 10, -4 }, { 14206, 10, -4 }, { 21887, 10, -4 }, { 4712, 10, -4 }, { 19436, 10, -4 }, { 3881, 10, -4 }, { -11826, 10, -4 }, { -13479, 10, -4 }, { -30625, 10, -4 }, { -19729, 10, -4 }, { 14714, 10, -4 }, { -18928, 10, -4 }, { 15289, 10, -4 }, { -3829, 10, -4 }, { -17418, 10, -4 }, { -1447, 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 "00000FF40000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691992, 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 { 59624, 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 { "11135609 12 18129962133785316487", "11370993 144 16559039280973059931", "11405975 8 18410290315979897561", "11545043 162 17989205940762888482", "11552529 35 14762917883584727999", "11796584 16 18271807878427148158", "12616971 3 17240761731621831624", "12714826 92 18271525390455555153", "13167823 11 18335140920708037741", "13583140 156 17060041670969086312", "13675066 3 17846777420751408973", "13726171 33 17913800411508576521", "14251751 18 18411972585517208539", "14576447 43 18187366553924695690", "15250474 111 18260822722247749739", "15537594 2 18261685787198341723", "15880784 105 15123495996042645005", "17349148 13 18186515523092302434", "193927 3 18339363075629300883", "20626108 58 18261098695355179280", "20645477 70 16153713064284326256", "20739085 24 13542466484124576538", "21033648 144 13985814916803189382", "21054139 6 18260268577472929786", "22393880 68 18333450945371345460", "23559900 14 17846215540603930192", "3004659 81 18337393841650540783", "3052486 1 18411141320683694214", "312423 11 18114746035687481973", "339767 52 18336809944851635355", "4015057 19 16225768519186232912", "44062 13 18408884019201135605", "497634 4 15864366748423794433", "508706 21 18272651260039573727", "5104073 3 18412542137004571801", "5281201 14 14201402651246056598", "559249 180 18262507092883820121", "602551 16 18272645775070709602", "633830 44 16516252825059542712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47992, 10, -2 }, { 1324, 10, -2 }, { 28, 10, -1 }, { 178, 10, -2 }, { 53, 10, -2 }, { 34, 10, -2 }, { -4, 10, -2 }, { 508, 10, -2 }, { 62, 10, -2 }, { -43, 10, -1 }, { 43, 10, -2 }, { 23, 10, -1 }, { 29, 10, -2 }, { -71, 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 { 100656, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 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 { 15, 178, 142, 305, 111, 306, 264, 141, 165, 113, 200, 209, 105, 259, 7, 282, 112, 74, 161, 277, 160, 224, 125, 247, 131, 167, 278, 159, 266, 30, 225, 237, 96, 100, 294, 61, 110, 218, 242, 230, 5, 95, 198, 133, 174, 83, 289, 255, 275, 119, 75, 146, 49, 166, 280, 148, 211, 296, 139, 220, 116, 97, 182, 288, 170, 175, 121, 189, 240, 35, 149, 152, 72, 156, 54, 197, 183, 244, 249, 276, 219, 199, 297, 24, 208, 91, 307, 168, 270, 155, 71, 1, 303, 221, 172, 171, 120, 195, 292, 207, 226, 258, 184, 62, 92, 286, 101, 217, 180, 26, 22, 44, 4, 129, 239, 53, 260, 145, 223, 203, 143, 252, 65, 229, 13, 206, 28, 227, 147, 302, 14, 103, 205, 122, 117, 295, 29, 251, 59, 128, 162, 256, 32, 87, 304, 124, 102, 94, 181, 238, 212, 279, 210, 18, 47, 132, 37, 232, 308, 126, 104, 58, 157, 93, 90, 284, 33, 233, 254, 66, 38, 36, 3, 130, 299, 136, 245, 300, 272, 153, 283, 48, 301, 127, 70, 186, 268, 138, 77, 9, 265, 107, 31, 291, 250, 215, 151, 194, 164, 271, 6, 216, 274, 89, 293, 179, 261, 196, 257, 67, 187, 134, 84, 287, 42, 79, 248, 234, 185, 269, 192, 235, 246, 214, 204, 263, 188, 82, 222, 12, 236, 140, 86, 173, 85, 176, 80, 52, 98, 20, 213, 50, 150, 69, 290, 106, 285, 25, 241, 267, 201, 118, 8, 43, 16, 169, 76, 68, 253, 202, 108, 78, 109, 55, 41, 144, 27, 243, 17, 10, 51, 135, 158, 39, 298, 99, 163, 190, 56, 57, 228, 191, 63, 123, 73, 177, 154, 231, 193, 46, 60, 81, 88, 2, 64, 137, 114, 273, 115, 11, 21, 40, 19, 281, 23, 45, 34, 262 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.45", "10 0.23", "11 0.36", "12 0.28", "13 0.58", "16 0.66", "17 0.57", "18 0.45", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.33", "25 -0.15", "3 -0.65", "35 0.37", "37 0.5", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.06", "43 0.06", "44 0.15", "5 -0.57", "6 -0.59", "7 -0.65", "8 -0.7", "9 0.44" } }, { 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 { 68, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 10 14 15 hydrophobe", "3 3 4 16 anion", "4 6 9 12 13 rings", "6 19 20 21 22 23 25 rings", "7 1 6 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }