PC-Compounds ::= { { id { id cid 50918542 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 2, 3, 7, 16, 15, 9, 10, 24, 29, 11, 14, 15, 18, 37, 17, 20, 12, 15, 30, 13, 31, 32, 14, 35, 36, 33, 34, 17, 19, 20, 21, 38, 39, 22, 40, 23, 24, 25, 23, 41, 42, 26, 27, 43, 28, 44, 28, 45, 46, 47, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 15, below 30, parity clockwise, 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 }, conformers { { x { { -12995, 10, -4 }, { -503, 10, -4 }, { -18125, 10, -4 }, { 6688, 10, -4 }, { -17152, 10, -4 }, { 21022, 10, -4 }, { -12531, 10, -4 }, { 17629, 10, -4 }, { -13354, 10, -4 }, { -30141, 10, -4 }, { -1168, 10, -4 }, { -7291, 10, -4 }, { -2033, 10, -3 }, { -25075, 10, -4 }, { 7926, 10, -4 }, { -25486, 10, -4 }, { -23951, 10, -4 }, { 27802, 10, -4 }, { -38108, 10, -4 }, { -34622, 10, -4 }, { 37299, 10, -4 }, { -485, 10, -2 }, { -47178, 10, -4 }, { 33466, 10, -4 }, { 5008, 10, -3 }, { 42414, 10, -4 }, { 5903, 10, -3 }, { 55197, 10, -4 }, { 17953, 10, -4 }, { 4011, 10, -4 }, { -9522, 10, -4 }, { -872, 10, -4 }, { -30001, 10, -4 }, { -31951, 10, -4 }, { -18515, 10, -4 }, { -27581, 10, -4 }, { 1757, 10, -3 }, { 22855, 10, -4 }, { 33068, 10, -4 }, { -40287, 10, -4 }, { -57965, 10, -4 }, { -5522, 10, -3 }, { 53205, 10, -4 }, { 40146, 10, -4 }, { 6898, 10, -3 }, { 62174, 10, -4 }, { 7698, 10, -4 }, { 24377, 10, -4 }, { 18129, 10, -4 } }, y { { -6549, 10, -4 }, { 831, 10, -4 }, { -12646, 10, -4 }, { -26599, 10, -4 }, { 23795, 10, -4 }, { 17658, 10, -4 }, { -18174, 10, -4 }, { -14318, 10, -4 }, { 14371, 10, -4 }, { 28137, 10, -4 }, { -27799, 10, -4 }, { -41385, 10, -4 }, { -37976, 10, -4 }, { -25677, 10, -4 }, { -2294, 10, -3 }, { 4291, 10, -4 }, { 12708, 10, -4 }, { -8391, 10, -4 }, { 5066, 10, -4 }, { 2146, 10, -3 }, { 156, 10, -4 }, { 13587, 10, -4 }, { 22079, 10, -4 }, { 1279, 10, -3 }, { -4668, 10, -4 }, { 20602, 10, -4 }, { 3145, 10, -4 }, { 1578, 10, -3 }, { 30665, 10, -4 }, { -28256, 10, -4 }, { -46692, 10, -4 }, { -4787, 10, -3 }, { -28638, 10, -4 }, { -19756, 10, -4 }, { -35534, 10, -4 }, { -46154, 10, -4 }, { -11925, 10, -4 }, { -25, 10, -2 }, { -16509, 10, -4 }, { -1088, 10, -4 }, { 13532, 10, -4 }, { 28509, 10, -4 }, { -145, 10, -2 }, { 30495, 10, -4 }, { -612, 10, -4 }, { 21853, 10, -4 }, { 32972, 10, -4 }, { 38326, 10, -4 }, { 30933, 10, -4 } }, z { { 1479, 10, -3 }, { 14981, 10, -4 }, { 26918, 10, -4 }, { -20197, 10, -4 }, { -20022, 10, -4 }, { -2383, 10, -4 }, { 2385, 10, -4 }, { -3722, 10, -4 }, { -10624, 10, -4 }, { -18015, 10, -4 }, { 2246, 10, -4 }, { -975, 10, -4 }, { -7993, 10, -4 }, { -439, 10, -4 }, { -8539, 10, -4 }, { 8557, 10, -4 }, { -2613, 10, -4 }, { -12101, 10, -4 }, { 1472, 10, -3 }, { -731, 10, -3 }, { -4214, 10, -4 }, { 10144, 10, -4 }, { -993, 10, -4 }, { 282, 10, -4 }, { -1399, 10, -4 }, { 7594, 10, -4 }, { 5913, 10, -4 }, { 1041, 10, -3 }, { 2598, 10, -4 }, { 11885, 10, -4 }, { 8367, 10, -4 }, { -7017, 10, -4 }, { 8883, 10, -4 }, { -653, 10, -3 }, { -18523, 10, -4 }, { -7604, 10, -4 }, { 6156, 10, -4 }, { -19916, 10, -4 }, { -1726, 10, -3 }, { 23435, 10, -4 }, { 15531, 10, -4 }, { -4336, 10, -4 }, { -4818, 10, -4 }, { 11414, 10, -4 }, { 811, 10, -3 }, { 16105, 10, -4 }, { -456, 10, -4 }, { -1877, 10, -4 }, { 13547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308F48E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704193, 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 { 56017, 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 { "10074138 170 18187648067314162763", "10871710 139 17542809927945134404", "11370993 70 18343589533516671800", "11582403 64 18188209797449321235", "11720765 8 17190927776591601303", "11725454 13 18188778240628737235", "12107183 9 18337944590235371058", "12128747 34 17170116937217380770", "12156800 1 17408186686355138815", "12422481 6 18122655943976349419", "12633257 1 18410579521734002540", "13004483 165 17692807503319301135", "13034934 17 18263096465381023145", "13402501 40 18335425616810331380", "15664445 248 17266386769515080455", "16728300 4 17389644303674790658", "17974551 9 16951972730464727594", "19930381 70 18124038923318748165", "20715895 44 18272094855204471392", "21033648 29 18339913849546065488", "23227448 37 18342179985601459695", "23559900 14 17917160407874764846", "238 59 18048014308507622197", "238918 7 18336262319589329332", "3187 122 17970367012129079363", "3298306 158 18189054204998584152", "4340502 62 18130522868015433795", "4371632 12 15911331386470704882", "508706 21 18411140281296028526", "7399639 24 18191316983523969107", "9862522 239 18260823787166919687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55139, 10, -2 }, { 1038, 10, -2 }, { 462, 10, -2 }, { 165, 10, -2 }, { 1056, 10, -2 }, { 342, 10, -2 }, { -14, 10, -2 }, { -784, 10, -2 }, { -219, 10, -2 }, { -308, 10, -2 }, { 152, 10, -2 }, { -109, 10, -2 }, { -15, 10, -2 }, { 154, 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 { 1176079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 27, 11, 21, 85, 100, 83, 46, 41, 64, 79, 5, 97, 77, 93, 50, 61, 78, 22, 76, 26, 62, 43, 7, 56, 36, 13, 24, 103, 14, 70, 89, 71, 40, 23, 16, 4, 72, 25, 45, 81, 69, 30, 39, 99, 80, 2, 60, 102, 68, 8, 18, 73, 10, 87, 92, 95, 101, 17, 38, 47, 37, 19, 59, 52, 74, 55, 34, 48, 90, 31, 15, 82, 32, 44, 28, 57, 3, 75, 35, 51, 65, 88, 49, 42, 58, 98, 63, 67, 6, 84, 20, 86, 9, 54, 29, 94, 96, 91, 12, 66, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.45", "10 -0.41", "11 0.42", "14 0.36", "15 0.57", "16 -0.01", "17 0.29", "18 0.44", "19 -0.15", "2 -0.65", "20 0.29", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "37 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.24", "6 -0.36", "7 -0.85", "8 -0.73", "9 -0.41" } }, { 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 5 9 10 17 20 rings", "5 7 11 12 13 14 rings", "6 16 17 19 20 22 23 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }