PC-Compounds ::= { { id { id cid 20657898 }, 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, 59 }, element { f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 36, 36, 36, 37, 37, 37, 15, 17, 15, 20, 35, 14, 16, 19, 23, 35, 13, 23, 35, 15, 18, 38, 39, 17, 40, 41, 42, 43, 21, 22, 23, 44, 45, 24, 46, 47, 25, 48, 26, 49, 27, 28, 31, 50, 31, 51, 29, 52, 30, 53, 32, 33, 32, 34, 54, 55, 36, 56, 57, 37, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 18, bottom 15, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 14, bottom 8, below 39, 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, 59 }, conformers { { x { { -393, 10, -2 }, { -40748, 10, -4 }, { -22704, 10, -4 }, { -26737, 10, -4 }, { -46472, 10, -4 }, { -40575, 10, -4 }, { 18241, 10, -4 }, { 2992, 10, -4 }, { 53466, 10, -4 }, { 31028, 10, -4 }, { 52652, 10, -4 }, { 33004, 10, -4 }, { 35706, 10, -4 }, { 26796, 10, -4 }, { 14858, 10, -4 }, { 33749, 10, -4 }, { 21727, 10, -4 }, { 23453, 10, -4 }, { 43081, 10, -4 }, { -8587, 10, -4 }, { 17337, 10, -4 }, { 26509, 10, -4 }, { 43312, 10, -4 }, { -20738, 10, -4 }, { 14276, 10, -4 }, { 23448, 10, -4 }, { -25671, 10, -4 }, { -27108, 10, -4 }, { -36972, 10, -4 }, { -38411, 10, -4 }, { 17332, 10, -4 }, { -43342, 10, -4 }, { -42247, 10, -4 }, { -45223, 10, -4 }, { 47796, 10, -4 }, { -3617, 10, -3 }, { -39757, 10, -4 }, { 35289, 10, -4 }, { 13126, 10, -4 }, { 36103, 10, -4 }, { 42366, 10, -4 }, { 131, 10, -2 }, { 24195, 10, -4 }, { 52298, 10, -4 }, { 42943, 10, -4 }, { -9212, 10, -4 }, { -8143, 10, -4 }, { 14675, 10, -4 }, { 31254, 10, -4 }, { 9466, 10, -4 }, { 25818, 10, -4 }, { -20673, 10, -4 }, { -23231, 10, -4 }, { 14935, 10, -4 }, { -52132, 10, -4 }, { -53161, 10, -4 }, { -4034, 10, -3 }, { -44311, 10, -4 }, { -55989, 10, -4 } }, y { { 30825, 10, -4 }, { 48329, 10, -4 }, { 35994, 10, -4 }, { -2507, 10, -3 }, { -30639, 10, -4 }, { -9604, 10, -4 }, { 2412, 10, -4 }, { -4763, 10, -4 }, { 36344, 10, -4 }, { 1756, 10, -4 }, { 19431, 10, -4 }, { 11769, 10, -4 }, { 21653, 10, -4 }, { -10711, 10, -4 }, { -7926, 10, -4 }, { 12299, 10, -4 }, { 1452, 10, -3 }, { -22324, 10, -4 }, { -241, 10, -4 }, { -6695, 10, -4 }, { -19876, 10, -4 }, { -35397, 10, -4 }, { 10618, 10, -4 }, { -3234, 10, -4 }, { -30497, 10, -4 }, { -46019, 10, -4 }, { 9814, 10, -4 }, { -13068, 10, -4 }, { 13028, 10, -4 }, { -9853, 10, -4 }, { -43568, 10, -4 }, { 3195, 10, -4 }, { 26979, 10, -4 }, { -2037, 10, -3 }, { 26658, 10, -4 }, { 35646, 10, -4 }, { -21413, 10, -4 }, { -13815, 10, -4 }, { -17011, 10, -4 }, { 21796, 10, -4 }, { 9508, 10, -4 }, { 18366, 10, -4 }, { 21922, 10, -4 }, { -219, 10, -4 }, { -9607, 10, -4 }, { -17135, 10, -4 }, { -399, 10, -4 }, { -9816, 10, -4 }, { -37441, 10, -4 }, { -28595, 10, -4 }, { -56199, 10, -4 }, { 17484, 10, -4 }, { -23229, 10, -4 }, { -51839, 10, -4 }, { 5711, 10, -4 }, { 26866, 10, -4 }, { 31615, 10, -4 }, { -30105, 10, -4 }, { -18306, 10, -4 } }, z { { 13094, 10, -4 }, { 201, 10, -4 }, { -46, 10, -4 }, { 19703, 10, -4 }, { 27067, 10, -4 }, { 26345, 10, -4 }, { -34146, 10, -4 }, { -17598, 10, -4 }, { 26649, 10, -4 }, { -8458, 10, -4 }, { 11119, 10, -4 }, { 18878, 10, -4 }, { 26242, 10, -4 }, { -15358, 10, -4 }, { -24849, 10, -4 }, { -18409, 10, -4 }, { -27469, 10, -4 }, { -6058, 10, -4 }, { -303, 10, -4 }, { -25567, 10, -4 }, { 6237, 10, -4 }, { -9847, 10, -4 }, { 9862, 10, -4 }, { -17472, 10, -4 }, { 14743, 10, -4 }, { -134, 10, -3 }, { -17524, 10, -4 }, { -9903, 10, -4 }, { -10006, 10, -4 }, { -2387, 10, -4 }, { 10956, 10, -4 }, { -2438, 10, -4 }, { -10065, 10, -4 }, { 5704, 10, -4 }, { 2174, 10, -3 }, { 851, 10, -4 }, { 19854, 10, -4 }, { -21641, 10, -4 }, { -30772, 10, -4 }, { -13477, 10, -4 }, { -24622, 10, -4 }, { -21899, 10, -4 }, { -35148, 10, -4 }, { -6238, 10, -4 }, { 5362, 10, -4 }, { -28891, 10, -4 }, { -34539, 10, -4 }, { 9351, 10, -4 }, { -19407, 10, -4 }, { 24294, 10, -4 }, { -4291, 10, -4 }, { -23395, 10, -4 }, { -983, 10, -3 }, { 17573, 10, -4 }, { 345, 10, -3 }, { -8962, 10, -4 }, { -19824, 10, -4 }, { 729, 10, -4 }, { 6144, 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 "013B36EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872041, 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 { 5084, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 17971463009946925059", "10842077 115 18187919539369633919", "12128747 34 18194398892450907118", "12422481 6 17822281440263025426", "12633257 1 16877935040649586558", "13583140 156 18271811168192976255", "13642711 20 17773331212590663482", "14705955 166 18188767383130508144", "14739800 52 18270949155387695621", "17974551 9 18121216485212146047", "19304152 47 18339913935150050992", "20764821 26 17903081375527409359", "21049683 118 18046631101811757753", "22122407 14 18059285461816543844", "23559900 14 18115029593375587895", "24941158 1 18201446822426528374", "469060 322 18054220209759312063", "5081480 168 15983727496978240924", "57527306 92 13526888779486506170", "6004065 56 17903362846958914323", "6703917 75 18262525900941209524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68027, 10, -2 }, { 117, 10, -1 }, { 591, 10, -2 }, { 323, 10, -2 }, { 257, 10, -2 }, { 16, 10, -2 }, { 1, 10, -2 }, { -755, 10, -2 }, { 662, 10, -2 }, { -16, 10, -2 }, { 365, 10, -2 }, { -15, 10, -1 }, { -55, 10, -2 }, { 448, 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 { 146877, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 188, 45, 208, 5, 50, 176, 8, 67, 117, 141, 209, 155, 85, 168, 22, 161, 69, 110, 199, 104, 157, 152, 99, 88, 91, 194, 160, 108, 200, 187, 38, 53, 169, 46, 142, 158, 18, 95, 163, 214, 174, 196, 216, 64, 14, 84, 171, 40, 49, 16, 207, 201, 89, 111, 134, 211, 156, 83, 129, 143, 133, 180, 135, 28, 123, 185, 173, 82, 172, 183, 205, 29, 215, 71, 103, 121, 136, 197, 118, 151, 159, 164, 63, 48, 109, 55, 57, 192, 101, 204, 54, 213, 114, 31, 126, 167, 74, 147, 195, 44, 70, 39, 34, 41, 76, 51, 107, 178, 189, 125, 56, 73, 98, 127, 119, 13, 65, 77, 190, 198, 145, 202, 122, 15, 177, 153, 47, 162, 96, 150, 62, 102, 148, 206, 19, 217, 100, 186, 60, 113, 68, 116, 3, 92, 182, 154, 20, 33, 210, 93, 58, 166, 75, 193, 9, 181, 10, 61, 80, 36, 32, 21, 26, 132, 59, 124, 78, 86, 81, 144, 139, 131, 175, 2, 35, 165, 30, 130, 43, 203, 106, 79, 137, 11, 184, 97, 120, 138, 25, 212, 140, 66, 146, 7, 112, 52, 72, 115, 87, 90, 12, 105, 6, 149, 170, 128, 37, 17, 23, 94, 27, 42, 191, 24, 179, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.34", "10 -0.81", "11 -0.66", "12 -0.21", "13 -0.21", "14 0.41", "15 0.56", "16 0.27", "17 0.28", "18 -0.14", "19 0.33", "2 -0.34", "20 0.42", "21 -0.15", "22 -0.15", "23 0.6", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 0.14", "35 0.99", "36 1.02", "37 1.02", "4 -0.34", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.34", "7 -0.56", "8 -0.56", "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 { 112, 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 10 cation", "1 11 donor", "1 13 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 11 12 13 23 35 rings", "6 18 21 22 25 26 31 rings", "6 24 27 28 29 30 32 rings", "6 7 10 14 15 16 17 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }