PC-Compounds ::= { { id { id cid 69931170 }, 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, 49, 50, 51, 52 }, element { o, o, o, o, n, n, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 14, 12, 36, 13, 37, 17, 44, 11, 15, 18, 15, 20, 16, 42, 43, 18, 25, 23, 25, 23, 51, 52, 12, 27, 13, 28, 14, 29, 17, 30, 16, 19, 31, 32, 33, 20, 21, 34, 35, 23, 22, 38, 39, 24, 40, 41, 26, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 15, bottom 19, below 31, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 27734, 10, -4 }, { 1609, 10, -4 }, { 25511, 10, -4 }, { 50413, 10, -4 }, { 5227, 10, -4 }, { -12356, 10, -4 }, { -1242, 10, -3 }, { 20736, 10, -4 }, { 10718, 10, -4 }, { -1162, 10, -3 }, { 13759, 10, -4 }, { 12825, 10, -4 }, { 26016, 10, -4 }, { 35582, 10, -4 }, { -7644, 10, -4 }, { -15157, 10, -4 }, { 4182, 10, -3 }, { 8948, 10, -4 }, { -30433, 10, -4 }, { -209, 10, -3 }, { -35046, 10, -4 }, { -50262, 10, -4 }, { -916, 10, -4 }, { -54264, 10, -4 }, { 20675, 10, -4 }, { -69365, 10, -4 }, { 10679, 10, -4 }, { 12287, 10, -4 }, { 28803, 10, -4 }, { 43462, 10, -4 }, { -11842, 10, -4 }, { 34277, 10, -4 }, { 47735, 10, -4 }, { -34427, 10, -4 }, { -35124, 10, -4 }, { 2378, 10, -4 }, { 34263, 10, -4 }, { -30814, 10, -4 }, { -31019, 10, -4 }, { -54313, 10, -4 }, { -54618, 10, -4 }, { -2499, 10, -4 }, { -1733, 10, -3 }, { 5429, 10, -3 }, { -49763, 10, -4 }, { -50435, 10, -4 }, { 29843, 10, -4 }, { -74163, 10, -4 }, { -7347, 10, -3 }, { -72004, 10, -4 }, { -20313, 10, -4 }, { -10524, 10, -4 } }, y { { -8246, 10, -4 }, { -27726, 10, -4 }, { -3782, 10, -3 }, { 195, 10, -3 }, { 1064, 10, -4 }, { 14361, 10, -4 }, { -11324, 10, -4 }, { 17009, 10, -4 }, { 39196, 10, -4 }, { 43805, 10, -4 }, { -11398, 10, -4 }, { -19141, 10, -4 }, { -26603, 10, -4 }, { -16365, 10, -4 }, { 2131, 10, -4 }, { -9737, 10, -4 }, { -7213, 10, -4 }, { 13428, 10, -4 }, { -9002, 10, -4 }, { 21527, 10, -4 }, { -8997, 10, -4 }, { -9139, 10, -4 }, { 34876, 10, -4 }, { -8152, 10, -4 }, { 30128, 10, -4 }, { -8611, 10, -4 }, { -17343, 10, -4 }, { -12234, 10, -4 }, { -30247, 10, -4 }, { -21015, 10, -4 }, { -18902, 10, -4 }, { -1496, 10, -4 }, { -13014, 10, -4 }, { -37, 10, -4 }, { -17601, 10, -4 }, { -33001, 10, -4 }, { -42057, 10, -4 }, { -17752, 10, -4 }, { -156, 10, -4 }, { -18349, 10, -4 }, { -741, 10, -4 }, { -13122, 10, -4 }, { -19524, 10, -4 }, { 7651, 10, -4 }, { -16403, 10, -4 }, { 1182, 10, -4 }, { 33928, 10, -4 }, { -305, 10, -4 }, { -17984, 10, -4 }, { -7883, 10, -4 }, { 40602, 10, -4 }, { 53458, 10, -4 } }, z { { 7049, 10, -4 }, { -831, 10, -3 }, { 86, 10, -3 }, { -5866, 10, -4 }, { 5463, 10, -4 }, { 8773, 10, -4 }, { 30132, 10, -4 }, { -4296, 10, -4 }, { -602, 10, -3 }, { 1226, 10, -4 }, { 5353, 10, -4 }, { -7754, 10, -4 }, { -7945, 10, -4 }, { -1969, 10, -4 }, { 10025, 10, -4 }, { 15783, 10, -4 }, { -12418, 10, -4 }, { 1012, 10, -4 }, { 13694, 10, -4 }, { 3152, 10, -4 }, { -956, 10, -4 }, { -2575, 10, -4 }, { -586, 10, -4 }, { -17301, 10, -4 }, { -7515, 10, -4 }, { -19011, 10, -4 }, { 14001, 10, -4 }, { -16258, 10, -4 }, { -17873, 10, -4 }, { 4064, 10, -4 }, { 10825, 10, -4 }, { -1789, 10, -3 }, { -19572, 10, -4 }, { 1863, 10, -3 }, { 18672, 10, -4 }, { -16442, 10, -4 }, { 676, 10, -4 }, { -6036, 10, -4 }, { -6035, 10, -4 }, { 1785, 10, -4 }, { 2972, 10, -4 }, { 31598, 10, -4 }, { 33676, 10, -4 }, { -12724, 10, -4 }, { -22943, 10, -4 }, { -21589, 10, -4 }, { -11894, 10, -4 }, { -13735, 10, -4 }, { -15123, 10, -4 }, { -29608, 10, -4 }, { 5275, 10, -4 }, { -1571, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B10A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 470712, 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 { 97045, 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 { "10906281 52 18262257563362427288", "10930396 42 18049123853648500914", "11115154 58 18202842137706163273", "11578080 2 17559937853900230073", "116883 192 18266743489304921409", "11720765 8 18268410413673793445", "12553582 1 18192459448624092842", "12788726 201 18261110708109447145", "13004483 165 18267579100893862947", "13140716 1 18051436225059017034", "13690498 29 17549011878175442462", "13911987 19 18262534683543103846", "17357779 13 18337117786558651554", "17492 54 18336561507364479742", "17539 30 17978789008914349941", "17909252 39 18342728603312421717", "19591789 44 17114131282557065034", "20642791 13 18337101259746406808", "20645477 70 18264495155693062763", "221357 26 18335127697252813613", "23559900 14 18337951319905252465", "238 59 18122907800763146747", "46194498 28 18335967758475028559", "59682541 52 18339062866611887887", "5969126 39 18268144271540282462", "6913067 236 18271518724460901994", "7164475 11 18121500155043991990", "81228 2 18046079167742212096", "9709674 26 17618797859878402718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4817, 10, -1 }, { 949, 10, -2 }, { 463, 10, -2 }, { 165, 10, -2 }, { 1541, 10, -2 }, { 448, 10, -2 }, { -7, 10, -1 }, { -61, 10, -1 }, { 684, 10, -2 }, { -346, 10, -2 }, { 83, 10, -2 }, { 182, 10, -2 }, { -73, 10, -2 }, { -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 { 1008649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 27, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 83, 241, 121, 102, 137, 29, 43, 278, 35, 41, 265, 123, 114, 149, 239, 22, 45, 94, 171, 292, 285, 147, 289, 266, 16, 280, 257, 12, 99, 90, 86, 256, 128, 236, 212, 218, 133, 204, 163, 200, 228, 142, 7, 109, 269, 215, 13, 115, 183, 36, 63, 151, 153, 157, 190, 166, 112, 174, 26, 193, 263, 120, 58, 14, 175, 237, 229, 139, 173, 81, 59, 281, 287, 222, 277, 258, 119, 44, 279, 82, 61, 170, 274, 160, 130, 126, 46, 89, 71, 129, 169, 78, 184, 246, 72, 300, 227, 196, 49, 20, 286, 262, 95, 290, 293, 155, 54, 38, 152, 50, 202, 250, 267, 198, 291, 57, 180, 182, 221, 187, 211, 254, 209, 172, 271, 165, 201, 105, 75, 127, 168, 39, 219, 247, 140, 87, 97, 66, 144, 150, 179, 125, 178, 276, 234, 110, 25, 242, 79, 111, 238, 224, 60, 282, 161, 186, 216, 8, 199, 223, 164, 5, 158, 107, 34, 143, 296, 122, 19, 264, 203, 146, 195, 69, 15, 176, 67, 226, 104, 214, 299, 208, 48, 301, 18, 206, 134, 191, 3, 156, 249, 2, 136, 225, 4, 116, 52, 259, 131, 138, 297, 132, 117, 251, 167, 85, 295, 283, 27, 141, 261, 181, 252, 32, 232, 9, 10, 233, 96, 288, 210, 272, 207, 213, 253, 56, 244, 273, 30, 231, 65, 118, 47, 245, 217, 235, 100, 192, 108, 268, 101, 31, 11, 124, 73, 74, 135, 23, 103, 106, 260, 40, 91, 298, 42, 148, 17, 33, 230, 113, 205, 189, 270, 24, 159, 248, 177, 62, 80, 284, 154, 68, 77, 51, 294, 240, 92, 88, 194, 93, 197, 255, 21, 243, 275, 220, 64, 162, 188, 76, 53, 70, 145, 98, 55, 37, 84, 185, 28, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.01", "16 0.45", "17 0.28", "18 0.11", "2 -0.68", "20 0.23", "23 0.41", "25 0.47", "3 -0.68", "36 0.4", "37 0.4", "4 -0.68", "42 0.36", "43 0.36", "44 0.4", "47 0.15", "5 0.05", "51 0.4", "52 0.4", "6 -0.57", "7 -0.99", "8 -0.57", "9 -0.62" } }, { 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 { 8, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 7 cation", "1 7 donor", "3 5 6 15 cation", "3 5 8 18 cation", "3 8 9 25 cation", "4 19 21 22 24 hydrophobe", "5 1 11 12 13 14 rings", "5 5 6 15 18 20 rings", "6 8 9 18 20 23 25 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }