PC-Compounds ::= { { id { id cid 5355 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 4, 5, 8, 20, 16, 19, 23, 9, 12, 14, 13, 16, 35, 42, 43, 10, 13, 24, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 15, 33, 34, 36, 37, 38, 17, 18, 19, 20, 39, 21, 22, 22, 40, 41, 44, 45, 46 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 24, 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 }, conformers { { x { { 49179, 10, -4 }, { -4417, 10, -4 }, { 3585, 10, -4 }, { 46183, 10, -4 }, { 61419, 10, -4 }, { -464, 10, -2 }, { -8727, 10, -4 }, { 48585, 10, -4 }, { -3268, 10, -3 }, { -32482, 10, -4 }, { -47017, 10, -4 }, { -54824, 10, -4 }, { -22029, 10, -4 }, { -50384, 10, -4 }, { -64659, 10, -4 }, { -1049, 10, -4 }, { 12396, 10, -4 }, { 22941, 10, -4 }, { 14022, 10, -4 }, { 35643, 10, -4 }, { 26725, 10, -4 }, { 37536, 10, -4 }, { 6452, 10, -4 }, { -30997, 10, -4 }, { -28697, 10, -4 }, { -26194, 10, -4 }, { -48337, 10, -4 }, { -50315, 10, -4 }, { -56019, 10, -4 }, { -64742, 10, -4 }, { -22244, 10, -4 }, { -23504, 10, -4 }, { -43893, 10, -4 }, { -49404, 10, -4 }, { -5084, 10, -4 }, { -66891, 10, -4 }, { -71989, 10, -4 }, { -6616, 10, -3 }, { 21295, 10, -4 }, { 28958, 10, -4 }, { 47332, 10, -4 }, { 55966, 10, -4 }, { 45566, 10, -4 }, { -2971, 10, -4 }, { 995, 10, -3 }, { 13337, 10, -4 } }, y { { 12515, 10, -4 }, { 6935, 10, -4 }, { -23795, 10, -4 }, { 25357, 10, -4 }, { 5466, 10, -4 }, { 6756, 10, -4 }, { 6404, 10, -4 }, { 14288, 10, -4 }, { 1513, 10, -4 }, { -8487, 10, -4 }, { -12645, 10, -4 }, { -4954, 10, -4 }, { 12281, 10, -4 }, { 13635, 10, -4 }, { 18742, 10, -4 }, { 425, 10, -3 }, { -1574, 10, -4 }, { 7089, 10, -4 }, { -1528, 10, -3 }, { 1817, 10, -4 }, { -20551, 10, -4 }, { -12003, 10, -4 }, { -37758, 10, -4 }, { -4018, 10, -4 }, { -4049, 10, -4 }, { -17147, 10, -4 }, { -23456, 10, -4 }, { -9868, 10, -4 }, { -11164, 10, -4 }, { -2319, 10, -4 }, { 19373, 10, -4 }, { 17954, 10, -4 }, { 2231, 10, -3 }, { 7175, 10, -4 }, { 3881, 10, -4 }, { 25141, 10, -4 }, { 10615, 10, -4 }, { 24739, 10, -4 }, { 17826, 10, -4 }, { -31159, 10, -4 }, { -16315, 10, -4 }, { 976, 10, -3 }, { 23366, 10, -4 }, { -43021, 10, -4 }, { -4092, 10, -3 }, { -40676, 10, -4 } }, z { { -2893, 10, -4 }, { 182, 10, -2 }, { 621, 10, -3 }, { 3281, 10, -4 }, { 645, 10, -4 }, { -2668, 10, -4 }, { -4565, 10, -4 }, { -19877, 10, -4 }, { -2187, 10, -4 }, { -13767, 10, -4 }, { -15748, 10, -4 }, { -522, 10, -3 }, { -3834, 10, -4 }, { 9553, 10, -4 }, { 8575, 10, -4 }, { 6698, 10, -4 }, { 4244, 10, -4 }, { 2136, 10, -4 }, { 4125, 10, -4 }, { -194, 10, -4 }, { 1792, 10, -4 }, { -367, 10, -4 }, { 586, 10, -3 }, { 7169, 10, -4 }, { -23056, 10, -4 }, { -11417, 10, -4 }, { -14645, 10, -4 }, { -25829, 10, -4 }, { 3753, 10, -4 }, { -9027, 10, -4 }, { 4507, 10, -4 }, { -13095, 10, -4 }, { 11184, 10, -4 }, { 18368, 10, -4 }, { -13708, 10, -4 }, { 17182, 10, -4 }, { 8636, 10, -4 }, { -468, 10, -4 }, { 2237, 10, -4 }, { 1496, 10, -4 }, { -2229, 10, -4 }, { -25404, 10, -4 }, { -2362, 10, -3 }, { 7714, 10, -4 }, { -4028, 10, -4 }, { 13864, 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 "000014EB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387434, 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 { 45689, 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 { "10090160 65 18114178631504652638", "11545043 162 14764337272051002975", "12107183 9 17405712476666862273", "12166972 35 7925620116596706351", "12236239 1 18130786746094530956", "12616971 3 18338228271849052331", "12730499 353 18261121737717442418", "12788726 201 17274547499514475673", "13631057 29 18270111457188992199", "13760787 19 18202280282504697633", "14251757 5 17561081453636194151", "14251764 18 18131632271517563505", "14341114 328 18342171150948657879", "14528608 73 18412543240710640620", "146900 427 18335701624219438393", "14790565 3 18411983559332780961", "15537594 2 18201718466523174719", "173720 79 17969201482685389242", "17980427 23 16733841924147310551", "20567600 75 13973969783426883041", "20681677 155 18131631184278790955", "21054139 6 18340195392624846934", "21521721 280 18339645658575393785", "23402655 69 18344143687398267159", "266924 1 17987525805612808208", "2838139 119 17822288011567964484", "3004659 81 18130225948125810798", "34797466 226 16845293898869506101", "351380 180 9583508824886822723", "4325135 7 18411132541400905708", "4340502 62 18409448098636036046", "5104073 3 18407754837586053003", "59755656 520 18261668255690842270", "6328613 192 18201157664169803417", "633830 44 18413386523026653710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43876, 10, -2 }, { 144, 10, -1 }, { 273, 10, -2 }, { 124, 10, -2 }, { 717, 10, -2 }, { 213, 10, -2 }, { -28, 10, -2 }, { -801, 10, -2 }, { -213, 10, -2 }, { -141, 10, -2 }, { 54, 10, -2 }, { 54, 10, -2 }, { -1, 10, -1 }, { -212, 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 { 896847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2568, 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, 180, 123, 97, 223, 15, 226, 101, 51, 110, 28, 1, 211, 112, 104, 202, 234, 74, 38, 117, 149, 55, 44, 99, 225, 199, 200, 161, 168, 227, 52, 162, 222, 189, 105, 207, 3, 103, 220, 145, 201, 8, 118, 214, 90, 198, 31, 9, 187, 176, 186, 208, 87, 34, 49, 83, 228, 140, 194, 93, 232, 32, 217, 100, 17, 165, 157, 169, 154, 148, 39, 115, 71, 210, 11, 177, 209, 135, 126, 196, 215, 172, 193, 184, 85, 45, 19, 58, 171, 170, 24, 23, 5, 224, 233, 203, 236, 22, 89, 119, 206, 137, 26, 216, 143, 46, 10, 76, 205, 37, 174, 127, 57, 163, 190, 29, 21, 235, 181, 27, 153, 213, 212, 13, 65, 197, 230, 173, 192, 35, 12, 188, 185, 54, 98, 40, 102, 178, 94, 30, 160, 4, 63, 167, 18, 131, 6, 121, 72, 150, 109, 56, 7, 36, 129, 59, 175, 122, 61, 91, 20, 77, 68, 132, 25, 231, 114, 136, 106, 92, 120, 60, 158, 116, 78, 66, 50, 80, 124, 237, 16, 139, 130, 191, 128, 142, 144, 111, 84, 221, 107, 159, 14, 108, 195, 95, 70, 41, 47, 42, 141, 53, 125, 218, 179, 134, 164, 151, 155, 79, 62, 166, 133, 204, 146, 67, 33, 152, 138, 86, 73, 147, 48, 82, 182, 81, 88, 229, 96, 64, 43, 113, 219, 183, 69, 75, 156 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.45", "12 0.27", "13 0.3", "14 0.27", "16 0.54", "17 0.09", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.36", "35 0.37", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.42", "43 0.42", "5 -0.65", "6 -0.81", "7 -0.73", "8 -0.98", "9 0.27" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "5 6 9 10 11 12 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }