PC-Compounds ::= { { id { id cid 51361488 }, 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, 60, 61 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 18, 35, 12, 13, 30, 36, 8, 9, 13, 12, 16, 42, 10, 17, 10, 12, 37, 11, 38, 39, 14, 15, 40, 41, 18, 19, 20, 23, 24, 17, 21, 22, 29, 25, 43, 26, 44, 27, 45, 28, 46, 31, 47, 32, 48, 30, 49, 30, 50, 28, 51, 52, 34, 53, 33, 54, 33, 55, 56, 35, 57, 58, 59, 60, 61 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 12, below 37, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -27612, 10, -4 }, { 7079, 10, -4 }, { 2565, 10, -4 }, { 10248, 10, -4 }, { -3639, 10, -4 }, { 2413, 10, -3 }, { 31592, 10, -4 }, { 9328, 10, -4 }, { -14324, 10, -4 }, { 1998, 10, -3 }, { -21808, 10, -4 }, { 1332, 10, -3 }, { -597, 10, -3 }, { 17414, 10, -4 }, { -32629, 10, -4 }, { 3283, 10, -3 }, { 35441, 10, -4 }, { -19542, 10, -4 }, { 6885, 10, -4 }, { 25536, 10, -4 }, { 3935, 10, -3 }, { 44072, 10, -4 }, { -45584, 10, -4 }, { -29671, 10, -4 }, { 4476, 10, -4 }, { 23129, 10, -4 }, { 47845, 10, -4 }, { 50116, 10, -4 }, { -27236, 10, -4 }, { 126, 10, -2 }, { -55582, 10, -4 }, { -39667, 10, -4 }, { -52624, 10, -4 }, { -39921, 10, -4 }, { -41442, 10, -4 }, { -683, 10, -4 }, { 8485, 10, -4 }, { -9831, 10, -4 }, { -21374, 10, -4 }, { -14747, 10, -4 }, { -26223, 10, -4 }, { 25518, 10, -4 }, { 728, 10, -4 }, { 33748, 10, -4 }, { 37623, 10, -4 }, { 46373, 10, -4 }, { -48, 10, -1 }, { -19609, 10, -4 }, { -3798, 10, -4 }, { 29481, 10, -4 }, { 52646, 10, -4 }, { 56757, 10, -4 }, { -24012, 10, -4 }, { -65668, 10, -4 }, { -37364, 10, -4 }, { -60407, 10, -4 }, { -47521, 10, -4 }, { -50007, 10, -4 }, { 908, 10, -4 }, { -10232, 10, -4 }, { -1116, 10, -4 } }, y { { 18947, 10, -4 }, { -786, 10, -3 }, { 17438, 10, -4 }, { 56659, 10, -4 }, { -598, 10, -4 }, { -19783, 10, -4 }, { -2694, 10, -4 }, { -6785, 10, -4 }, { -7397, 10, -4 }, { 1925, 10, -4 }, { -17621, 10, -4 }, { -11226, 10, -4 }, { 11309, 10, -4 }, { 16319, 10, -4 }, { -24852, 10, -4 }, { -23643, 10, -4 }, { -16056, 10, -4 }, { 16993, 10, -4 }, { 20264, 10, -4 }, { 25931, 10, -4 }, { -35973, 10, -4 }, { -21476, 10, -4 }, { -19692, 10, -4 }, { -36696, 10, -4 }, { 33819, 10, -4 }, { 39487, 10, -4 }, { -41133, 10, -4 }, { -33927, 10, -4 }, { 21239, 10, -4 }, { 4343, 10, -3 }, { -26377, 10, -4 }, { -4338, 10, -3 }, { -38221, 10, -4 }, { 26161, 10, -4 }, { 25491, 10, -4 }, { 59981, 10, -4 }, { -15846, 10, -4 }, { -12335, 10, -4 }, { -374, 10, -4 }, { -24975, 10, -4 }, { -12761, 10, -4 }, { -2446, 10, -3 }, { 12953, 10, -4 }, { 22993, 10, -4 }, { -41847, 10, -4 }, { -15772, 10, -4 }, { -10458, 10, -4 }, { -40801, 10, -4 }, { 3618, 10, -3 }, { 46929, 10, -4 }, { -50757, 10, -4 }, { -37848, 10, -4 }, { 21159, 10, -4 }, { -22356, 10, -4 }, { -52599, 10, -4 }, { -43425, 10, -4 }, { 30054, 10, -4 }, { 28544, 10, -4 }, { 56284, 10, -4 }, { 56627, 10, -4 }, { 70906, 10, -4 } }, z { { 26028, 10, -4 }, { 27352, 10, -4 }, { 17319, 10, -4 }, { -11949, 10, -4 }, { 3784, 10, -4 }, { 17925, 10, -4 }, { -6302, 10, -4 }, { 3376, 10, -4 }, { -366, 10, -3 }, { -2927, 10, -4 }, { 4858, 10, -4 }, { 17279, 10, -4 }, { 10916, 10, -4 }, { -529, 10, -3 }, { -278, 10, -3 }, { 7472, 10, -4 }, { -4118, 10, -4 }, { 11051, 10, -4 }, { -13545, 10, -4 }, { 729, 10, -4 }, { 9295, 10, -4 }, { -13823, 10, -4 }, { -3101, 10, -4 }, { -9526, 10, -4 }, { -15782, 10, -4 }, { -1509, 10, -4 }, { -472, 10, -4 }, { -12111, 10, -4 }, { 441, 10, -4 }, { -9764, 10, -4 }, { -10167, 10, -4 }, { -16594, 10, -4 }, { -16913, 10, -4 }, { 4664, 10, -4 }, { 18338, 10, -4 }, { -20497, 10, -4 }, { -2769, 10, -4 }, { -1238, 10, -3 }, { -8024, 10, -4 }, { 8935, 10, -4 }, { 13648, 10, -4 }, { 26851, 10, -4 }, { -18714, 10, -4 }, { 7215, 10, -4 }, { 18295, 10, -4 }, { -22808, 10, -4 }, { 2098, 10, -4 }, { -9367, 10, -4 }, { -22385, 10, -4 }, { 3216, 10, -4 }, { 102, 10, -3 }, { -19754, 10, -4 }, { -9889, 10, -4 }, { -10421, 10, -4 }, { -21853, 10, -4 }, { -22417, 10, -4 }, { -1985, 10, -4 }, { 24181, 10, -4 }, { -30683, 10, -4 }, { -16307, 10, -4 }, { -21092, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1461079, 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 { 50766, 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 { "10010297 198 17905362789625728923", "10290309 65 16893159171001480620", "10675989 125 17977668937436559085", "10940486 97 18341903935067918263", "11069576 57 18125993012884380631", "11421498 54 17910392024235155711", "12293681 160 17334230412178185457", "13692115 46 17688886241385819549", "13757389 114 18051986817726694509", "140371 6 18265329701919352418", "14068700 675 18270677709565516930", "14955137 171 18046091292308184153", "17909252 39 18128813238782138907", "18681886 176 18266463101266446481", "19311894 1 18265048029627197647", "19319366 153 17692527132175527375", "20028762 73 17979067507674176452", "21703447 108 18129376167228607194", "21792965 302 18408318879025701886", "3380486 145 18262812769716835904", "340366 18 18267877094377584401", "3534868 343 18125441058415891495", "376196 1 17248912681716955747", "4017518 198 17626108542677687831", "5080951 261 17482797127808899254", "563151 97 18120109517706306196", "57527358 35 16413266047275876088", "70251023 43 18338802333315801075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71216, 10, -2 }, { 98, 10, -1 }, { 851, 10, -2 }, { 209, 10, -2 }, { 233, 10, -2 }, { 605, 10, -2 }, { -77, 10, -2 }, { -1481, 10, -2 }, { 202, 10, -2 }, { 7, 10, -1 }, { 552, 10, -2 }, { 85, 10, -2 }, { 79, 10, -2 }, { -421, 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 { 1556161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 18, 13, 2, 7, 14, 36, 29, 35, 54, 44, 31, 17, 11, 47, 6, 32, 25, 38, 3, 8, 10, 27, 48, 50, 28, 12, 39, 53, 4, 41, 26, 34, 22, 52, 49, 56, 9, 37, 33, 15, 20, 46, 23, 45, 24, 55, 51, 42, 19, 21, 30, 40, 43, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.08", "10 0.3", "11 0.14", "12 0.57", "13 0.71", "14 0.09", "15 -0.14", "16 0.12", "17 0.18", "18 -0.05", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.11", "36 0.28", "4 -0.36", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.55", "7 -0.63", "8 0.42", "9 0.3" } }, { 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 { 84, 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 6 donor", "1 7 acceptor", "5 1 18 29 34 35 rings", "6 14 19 20 25 26 30 rings", "6 15 23 24 31 32 33 rings", "6 16 17 21 22 27 28 rings", "7 6 7 8 10 12 16 17 rings" } } }, count { heavy-atom 36, 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 5 } } }