PC-Compounds ::= { { id { id cid 24771772 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 5, 6, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 2, 4, 6, 7, 12, 11, 16, 14, 13, 17, 27, 16, 17, 15, 29, 30, 12, 13, 18, 19, 20, 21, 22, 15, 23, 24, 25, 26, 28, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 18, 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 }, conformers { { x { { -1343, 10, -3 }, { -743, 10, -4 }, { 28371, 10, -4 }, { -22538, 10, -4 }, { 6841, 10, -4 }, { -21812, 10, -4 }, { -9834, 10, -4 }, { 41263, 10, -4 }, { 1688, 10, -4 }, { -34548, 10, -4 }, { 19489, 10, -4 }, { 8384, 10, -4 }, { 13922, 10, -4 }, { -2659, 10, -3 }, { -30471, 10, -4 }, { 38737, 10, -4 }, { 1269, 10, -4 }, { 24764, 10, -4 }, { 31, 10, -2 }, { 12629, 10, -4 }, { 7252, 10, -4 }, { 22212, 10, -4 }, { -18478, 10, -4 }, { -35109, 10, -4 }, { -38581, 10, -4 }, { -21992, 10, -4 }, { -18904, 10, -4 }, { 4479, 10, -3 }, { -37582, 10, -4 }, { -42636, 10, -4 }, { -3879, 10, -4 } }, y { { -21761, 10, -4 }, { -12416, 10, -4 }, { 3357, 10, -4 }, { -12677, 10, -4 }, { 19756, 10, -4 }, { -22267, 10, -4 }, { -35273, 10, -4 }, { -15427, 10, -4 }, { 36602, 10, -4 }, { 21749, 10, -4 }, { -208, 10, -4 }, { -8991, 10, -4 }, { 12644, 10, -4 }, { 288, 10, -4 }, { 827, 10, -3 }, { -5187, 10, -4 }, { 3154, 10, -3 }, { -5485, 10, -4 }, { -398, 10, -3 }, { -18188, 10, -4 }, { 10488, 10, -4 }, { 18915, 10, -4 }, { 5278, 10, -4 }, { -734, 10, -4 }, { 3199, 10, -4 }, { 8736, 10, -4 }, { -28403, 10, -4 }, { -139, 10, -3 }, { 2676, 10, -3 }, { 21335, 10, -4 }, { 36009, 10, -4 } }, z { { -3939, 10, -4 }, { -7682, 10, -4 }, { 7572, 10, -4 }, { 589, 10, -3 }, { 1066, 10, -4 }, { -17776, 10, -4 }, { 1544, 10, -4 }, { 3453, 10, -4 }, { -13957, 10, -4 }, { 10518, 10, -4 }, { -3046, 10, -4 }, { 2605, 10, -4 }, { -9031, 10, -4 }, { 1843, 10, -4 }, { 14187, 10, -4 }, { 9606, 10, -4 }, { -2853, 10, -4 }, { -11099, 10, -4 }, { 10793, 10, -4 }, { 6785, 10, -4 }, { -17457, 10, -4 }, { -1253, 10, -3 }, { -3549, 10, -4 }, { -4967, 10, -4 }, { 19536, 10, -4 }, { 21114, 10, -4 }, { -24855, 10, -4 }, { 1798, 10, -3 }, { 18857, 10, -4 }, { 4331, 10, -4 }, { 579, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0179FCBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 31114, 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 { 30458, 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 { "10382601 240 17835822802031545819", "12633257 1 17826835561743115433", "13132413 78 18338520871223816644", "15279308 10 18124038093989016511", "15442244 35 18339642342908217578", "192875 21 18269826661838064711", "19930374 2 18120936105304577800", "20388701 513 18264489473277470868", "20559304 39 18050005794405922458", "21524375 3 18201163152895089635", "23419403 2 15749702103392871775", "23557571 272 16557640809472399447", "23598291 2 18339646766666581742", "2748010 2 17689998929836219372", "4175511 71 18334863852473137884", "6992083 37 18411418431604145770", "7364860 26 17687456176327379054", "74978 22 18119523486334586446", "81228 2 18266998653496339752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30177, 10, -2 }, { 568, 10, -2 }, { 407, 10, -2 }, { 124, 10, -2 }, { 257, 10, -2 }, { 158, 10, -2 }, { -17, 10, -2 }, { -1, 10, 0 }, { 265, 10, -2 }, { -167, 10, -2 }, { -134, 10, -2 }, { -49, 10, -2 }, { 17, 10, -2 }, { -146, 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 { 561199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 111, 45, 13, 59, 178, 82, 150, 56, 31, 71, 92, 166, 98, 104, 30, 35, 124, 95, 50, 123, 159, 70, 125, 121, 77, 38, 169, 19, 153, 157, 12, 128, 20, 146, 171, 40, 46, 68, 66, 114, 99, 23, 96, 10, 28, 120, 145, 34, 126, 129, 47, 36, 112, 141, 63, 76, 22, 81, 67, 48, 118, 37, 105, 44, 42, 177, 32, 154, 179, 80, 185, 55, 43, 41, 33, 161, 58, 176, 117, 61, 163, 139, 152, 165, 51, 18, 180, 113, 57, 54, 133, 147, 27, 148, 174, 116, 16, 11, 144, 184, 29, 52, 14, 26, 164, 85, 53, 5, 135, 156, 109, 108, 72, 106, 137, 25, 86, 90, 89, 186, 155, 39, 24, 75, 167, 182, 69, 21, 110, 94, 168, 97, 140, 149, 93, 132, 100, 17, 181, 136, 122, 172, 175, 134, 62, 103, 73, 2, 131, 119, 160, 3, 49, 170, 78, 8, 127, 7, 138, 15, 84, 9, 64, 6, 88, 87, 101, 183, 143, 188, 151, 102, 83, 107, 142, 60, 130, 91, 4, 79, 158, 187, 162, 65, 115, 173 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.51", "10 -0.99", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.27", "16 0.66", "17 0.66", "2 -0.55", "27 0.5", "28 0.06", "29 0.36", "3 -0.43", "30 0.36", "31 0.06", "4 -0.55", "5 -0.43", "6 -0.77", "7 -0.7", "8 -0.57", "9 -0.57" } }, { 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 { 11, 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 { "6", "1 10 cation", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 17, 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 1 } } }