PC-Compounds ::= { { id { id cid 68606034 }, 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, 53, 54, 55, 56, 57, 58 }, element { s, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 9, 12, 11, 15, 26, 8, 15, 36, 11, 14, 38, 13, 26, 45, 9, 11, 34, 10, 35, 16, 17, 14, 18, 15, 19, 37, 20, 21, 39, 22, 40, 23, 41, 42, 43, 44, 24, 46, 25, 47, 25, 48, 24, 49, 50, 51, 27, 28, 52, 53, 29, 30, 31, 54, 32, 55, 33, 56, 33, 57, 58 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 10, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 19, bottom 15, below 37, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -29419, 10, -4 }, { -3031, 10, -3 }, { 3988, 10, -4 }, { 3202, 10, -3 }, { -7218, 10, -4 }, { -42793, 10, -4 }, { 26128, 10, -4 }, { -18254, 10, -4 }, { -15223, 10, -4 }, { -8889, 10, -4 }, { -30816, 10, -4 }, { -3886, 10, -3 }, { 13153, 10, -4 }, { -45184, 10, -4 }, { 3092, 10, -4 }, { 4991, 10, -4 }, { -16976, 10, -4 }, { -41869, 10, -4 }, { 9253, 10, -4 }, { -54886, 10, -4 }, { 10785, 10, -4 }, { -11183, 10, -4 }, { -51091, 10, -4 }, { -5771, 10, -3 }, { 2697, 10, -4 }, { 346, 10, -2 }, { 4757, 10, -3 }, { 49905, 10, -4 }, { 56762, 10, -4 }, { 4521, 10, -3 }, { 58926, 10, -4 }, { 47372, 10, -4 }, { 5423, 10, -3 }, { -19565, 10, -4 }, { -7899, 10, -4 }, { -7083, 10, -4 }, { 1354, 10, -3 }, { -5053, 10, -3 }, { 11396, 10, -4 }, { -27819, 10, -4 }, { -37298, 10, -4 }, { 8689, 10, -4 }, { -555, 10, -4 }, { 16589, 10, -4 }, { 28772, 10, -4 }, { -60106, 10, -4 }, { 21593, 10, -4 }, { -17478, 10, -4 }, { -5332, 10, -3 }, { -65064, 10, -4 }, { 7207, 10, -4 }, { 5572, 10, -3 }, { 48086, 10, -4 }, { 60452, 10, -4 }, { 39832, 10, -4 }, { 64259, 10, -4 }, { 43709, 10, -4 }, { 55911, 10, -4 } }, y { { -2359, 10, -4 }, { -18122, 10, -4 }, { 15507, 10, -4 }, { -12552, 10, -4 }, { -4718, 10, -4 }, { -1521, 10, -4 }, { 3686, 10, -4 }, { -141, 10, -3 }, { -4606, 10, -4 }, { -1828, 10, -3 }, { -7968, 10, -4 }, { 10619, 10, -4 }, { -1621, 10, -4 }, { 9149, 10, -4 }, { 4152, 10, -4 }, { -19652, 10, -4 }, { -29418, 10, -4 }, { 21847, 10, -4 }, { 1714, 10, -4 }, { 18489, 10, -4 }, { -32167, 10, -4 }, { -41933, 10, -4 }, { 31376, 10, -4 }, { 29621, 10, -4 }, { -43307, 10, -4 }, { -2308, 10, -4 }, { 5401, 10, -4 }, { 10416, 10, -4 }, { 2483, 10, -4 }, { 22996, 10, -4 }, { 7131, 10, -4 }, { 27644, 10, -4 }, { 19712, 10, -4 }, { 9448, 10, -4 }, { 2826, 10, -4 }, { -13943, 10, -4 }, { -12518, 10, -4 }, { -408, 10, -3 }, { -11033, 10, -4 }, { -28877, 10, -4 }, { 23167, 10, -4 }, { 1255, 10, -3 }, { -2486, 10, -4 }, { -2287, 10, -4 }, { 12571, 10, -4 }, { 17348, 10, -4 }, { -33232, 10, -4 }, { -50626, 10, -4 }, { 39993, 10, -4 }, { 36901, 10, -4 }, { -53053, 10, -4 }, { -132, 10, -3 }, { 13823, 10, -4 }, { -7345, 10, -4 }, { 29253, 10, -4 }, { 953, 10, -4 }, { 37437, 10, -4 }, { 2333, 10, -3 } }, z { { -19621, 10, -4 }, { 19161, 10, -4 }, { 13329, 10, -4 }, { 9039, 10, -4 }, { 15266, 10, -4 }, { 9709, 10, -4 }, { 24557, 10, -4 }, { 6516, 10, -4 }, { -8186, 10, -4 }, { -10478, 10, -4 }, { 12182, 10, -4 }, { -117, 10, -2 }, { 27822, 10, -4 }, { 774, 10, -4 }, { 17953, 10, -4 }, { -10326, 10, -4 }, { -12728, 10, -4 }, { -19592, 10, -4 }, { 42136, 10, -4 }, { 4734, 10, -4 }, { -12425, 10, -4 }, { -14827, 10, -4 }, { -15264, 10, -4 }, { -3168, 10, -4 }, { -14676, 10, -4 }, { 15306, 10, -4 }, { 13767, 10, -4 }, { -238, 10, -4 }, { -9436, 10, -4 }, { -4011, 10, -4 }, { -2241, 10, -3 }, { -16984, 10, -4 }, { -26182, 10, -4 }, { 7496, 10, -4 }, { -11634, 10, -4 }, { 19526, 10, -4 }, { 26646, 10, -4 }, { 15796, 10, -4 }, { -8698, 10, -4 }, { -12543, 10, -4 }, { -29381, 10, -4 }, { 43684, 10, -4 }, { 44606, 10, -4 }, { 49216, 10, -4 }, { 2871, 10, -3 }, { 14213, 10, -4 }, { -12328, 10, -4 }, { -1649, 10, -3 }, { -21486, 10, -4 }, { 125, 10, -4 }, { -16294, 10, -4 }, { 1675, 10, -3 }, { 20774, 10, -4 }, { -6624, 10, -4 }, { 3062, 10, -4 }, { -29574, 10, -4 }, { -19925, 10, -4 }, { -36284, 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 "0416D85200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1105808, 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 { 50756, 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 { "105312 117 18271232893880521999", "11578080 2 18269006302016081931", "11991303 11 18340771537219188823", "14202776 33 18190183571218367447", "14279260 333 17386276590480706018", "144659 39 18040715857353749021", "15001296 14 17979631565391452168", "15163728 17 18339919316896345717", "15274700 21 18058735835786150759", "15840311 113 16371288797523597405", "19309040 13 17749400295141290932", "19315092 285 11527942361939645732", "21223535 225 18042123314670388964", "22393880 68 17059186242870662629", "27425 322 17822007571583322643", "392239 28 16226036787117279280", "404807 14 12676697752195744748", "4058900 60 18270413676256199995", "437795 139 12463570647470994678", "4394409 98 18343299237352264516", "550186 7 18114757026292469403", "6034566 193 18411702114415352773", "6523845 18 17989485251898936849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65042, 10, -2 }, { 1355, 10, -2 }, { 43, 10, -1 }, { 328, 10, -2 }, { 592, 10, -2 }, { 403, 10, -2 }, { -252, 10, -2 }, { -1524, 10, -2 }, { 662, 10, -2 }, { -247, 10, -2 }, { 364, 10, -2 }, { 247, 10, -2 }, { -54, 10, -2 }, { -39, 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 { 138588, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 113, 162, 17, 39, 196, 155, 121, 159, 245, 141, 106, 225, 6, 28, 50, 117, 35, 81, 99, 197, 206, 138, 213, 12, 135, 247, 10, 107, 179, 78, 193, 142, 57, 116, 164, 102, 148, 222, 137, 53, 238, 152, 92, 48, 168, 108, 24, 147, 195, 216, 84, 136, 220, 133, 65, 13, 75, 236, 94, 77, 131, 170, 232, 237, 209, 161, 190, 175, 43, 241, 181, 230, 149, 72, 59, 26, 157, 5, 166, 178, 3, 214, 203, 139, 185, 189, 224, 124, 128, 115, 210, 42, 47, 114, 34, 150, 98, 123, 36, 184, 167, 208, 51, 211, 76, 132, 171, 32, 187, 202, 240, 125, 223, 234, 60, 200, 112, 61, 127, 69, 212, 80, 118, 144, 100, 207, 44, 140, 88, 9, 45, 64, 25, 22, 165, 23, 20, 122, 103, 231, 183, 21, 163, 226, 8, 70, 173, 244, 18, 177, 174, 54, 199, 87, 243, 68, 233, 191, 71, 46, 15, 97, 96, 85, 153, 176, 156, 145, 186, 151, 111, 63, 110, 93, 227, 67, 40, 130, 120, 66, 228, 180, 91, 19, 246, 11, 30, 4, 105, 58, 205, 242, 104, 134, 182, 74, 49, 192, 55, 194, 101, 41, 154, 188, 198, 31, 2, 95, 143, 7, 160, 37, 218, 217, 38, 126, 83, 89, 119, 129, 90, 146, 27, 109, 33, 169, 235, 52, 172, 204, 215, 56, 29, 201, 158, 219, 239, 14, 82, 229, 221, 73, 16, 86, 62, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.33", "10 -0.14", "11 0.57", "12 0.1", "13 0.36", "14 0.12", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.57", "27 0.2", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "36 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.55", "7 -0.73", "8 0.36", "9 0.37" } }, { 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 { 88, 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 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 10 16 17 21 22 25 rings", "6 12 14 18 20 23 24 rings", "6 28 29 30 31 32 33 rings", "7 1 6 8 9 11 12 14 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }