PC-Compounds ::= { { id { id cid 44357303 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 10, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 34 }, aid2 { 6, 9, 10, 11, 8, 9, 12, 13, 22, 23, 20, 50, 21, 51, 25, 27, 53, 29, 55, 58, 23, 30, 31, 24, 28, 47, 31, 32, 30, 34, 33, 34, 33, 56, 57, 21, 22, 35, 23, 36, 25, 37, 38, 26, 29, 39, 40, 41, 27, 42, 43, 28, 44, 45, 46, 48, 49, 32, 52, 33, 54 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single } }, stereo { tetrahedral { center 20, above 4, top 22, bottom 21, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 20, bottom 23, below 36, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 25, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 14, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 15, top 26, bottom 29, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 7, top 26, bottom 28, below 44, 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 }, conformers { { x { { 44746, 10, -4 }, { 22402, 10, -4 }, { 14503, 10, -4 }, { 19573, 10, -4 }, { 5911, 10, -4 }, { 43964, 10, -4 }, { -42277, 10, -4 }, { 6786, 10, -4 }, { 2922, 10, -3 }, { 50482, 10, -4 }, { 52268, 10, -4 }, { 22622, 10, -4 }, { 2904, 10, -3 }, { -7798, 10, -4 }, { -16843, 10, -4 }, { -15777, 10, -4 }, { -28617, 10, -4 }, { -47871, 10, -4 }, { -45643, 10, -4 }, { 20077, 10, -4 }, { 5975, 10, -4 }, { 25593, 10, -4 }, { 2273, 10, -4 }, { -12133, 10, -4 }, { 37001, 10, -4 }, { -1962, 10, -3 }, { -33383, 10, -4 }, { -3124, 10, -3 }, { 2961, 10, -4 }, { -21388, 10, -4 }, { -4914, 10, -4 }, { -26146, 10, -4 }, { -39943, 10, -4 }, { -41805, 10, -4 }, { 26204, 10, -4 }, { -1017, 10, -4 }, { 28564, 10, -4 }, { -2301, 10, -4 }, { -15238, 10, -4 }, { 33209, 10, -4 }, { 44206, 10, -4 }, { -20029, 10, -4 }, { -14855, 10, -4 }, { -37564, 10, -4 }, { -3437, 10, -3 }, { -36773, 10, -4 }, { -12349, 10, -4 }, { 7893, 10, -4 }, { 6425, 10, -4 }, { 15538, 10, -4 }, { -3194, 10, -4 }, { 5206, 10, -4 }, { -50823, 10, -4 }, { -48453, 10, -4 }, { 45632, 10, -4 }, { -39751, 10, -4 }, { -55697, 10, -4 }, { 3098, 10, -3 } }, y { { -8659, 10, -4 }, { -24861, 10, -4 }, { 12268, 10, -4 }, { 36408, 10, -4 }, { 38875, 10, -4 }, { 614, 10, -3 }, { -26811, 10, -4 }, { -24126, 10, -4 }, { -1229, 10, -3 }, { -6079, 10, -4 }, { -18887, 10, -4 }, { -20418, 10, -4 }, { -38038, 10, -4 }, { 16526, 10, -4 }, { -28135, 10, -4 }, { 1133, 10, -3 }, { 18378, 10, -4 }, { 13974, 10, -4 }, { 859, 10, -3 }, { 35015, 10, -4 }, { 345, 10, -2 }, { 21351, 10, -4 }, { 19627, 10, -4 }, { -24946, 10, -4 }, { 16258, 10, -4 }, { -35138, 10, -4 }, { -3561, 10, -3 }, { -30553, 10, -4 }, { -26185, 10, -4 }, { 16127, 10, -4 }, { 13577, 10, -4 }, { 1289, 10, -3 }, { 11833, 10, -4 }, { 17069, 10, -4 }, { 43105, 10, -4 }, { 4085, 10, -3 }, { 2142, 10, -3 }, { 15975, 10, -4 }, { -14805, 10, -4 }, { 12592, 10, -4 }, { 24263, 10, -4 }, { -32168, 10, -4 }, { -45, 10, -1 }, { -45721, 10, -4 }, { -38018, 10, -4 }, { -21313, 10, -4 }, { -36744, 10, -4 }, { -18701, 10, -4 }, { -36101, 10, -4 }, { 45041, 10, -4 }, { 37966, 10, -4 }, { 13171, 10, -4 }, { -27184, 10, -4 }, { 18712, 10, -4 }, { -281, 10, -4 }, { 6981, 10, -4 }, { 7877, 10, -4 }, { -21298, 10, -4 } }, z { { -415, 10, -4 }, { 9785, 10, -4 }, { -7505, 10, -4 }, { 9527, 10, -4 }, { -23741, 10, -4 }, { -6898, 10, -4 }, { -265, 10, -4 }, { 56, 10, -2 }, { 2245, 10, -4 }, { 14489, 10, -4 }, { -8419, 10, -4 }, { 25339, 10, -4 }, { 7013, 10, -4 }, { 1309, 10, -4 }, { -22476, 10, -4 }, { 21466, 10, -4 }, { -11066, 10, -4 }, { 3272, 10, -4 }, { 26481, 10, -4 }, { -4617, 10, -4 }, { -10167, 10, -4 }, { -8459, 10, -4 }, { -9549, 10, -4 }, { -8993, 10, -4 }, { 164, 10, -4 }, { -514, 10, -4 }, { -7037, 10, -4 }, { -2128, 10, -3 }, { -7889, 10, -4 }, { 7, 10, -4 }, { 14371, 10, -4 }, { 12614, 10, -4 }, { 14048, 10, -4 }, { -8442, 10, -4 }, { -8717, 10, -4 }, { -4622, 10, -4 }, { -19028, 10, -4 }, { -18816, 10, -4 }, { -6179, 10, -4 }, { 9749, 10, -4 }, { 2111, 10, -4 }, { 10016, 10, -4 }, { -121, 10, -3 }, { -6706, 10, -4 }, { -28653, 10, -4 }, { -23292, 10, -4 }, { -25628, 10, -4 }, { -14189, 10, -4 }, { -11018, 10, -4 }, { 11463, 10, -4 }, { -27036, 10, -4 }, { 18156, 10, -4 }, { -4891, 10, -4 }, { -16855, 10, -4 }, { 20726, 10, -4 }, { 34538, 10, -4 }, { 27266, 10, -4 }, { 30399, 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 "02A4D6B700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 308785, 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 { 106847, 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 { "10190206 1 17035030217486324972", "10675989 125 17545876492040398453", "10708813 3 18410009970151655292", "1100329 8 18411982451093880326", "11578080 2 17489011739633476874", "12156800 1 17983827202920854067", "12422481 6 18195838312724045419", "12788726 201 17623307368953563141", "13583140 156 17894919481961194539", "1361 2 18121768436181570589", "14117953 113 17763736594884568487", "14840074 17 18267029362116997173", "15001296 14 18194681690541529019", "15297060 5 17632019658495004386", "3027735 51 17979358886470652129", "338550 245 18265337381373280533", "38695281 34 18268149760740802981", "463206 1 18409164394233870524", "469060 322 18260819419370264018", "5309563 4 18189065213031919112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61295, 10, -2 }, { 913, 10, -2 }, { 604, 10, -2 }, { 202, 10, -2 }, { 183, 10, -2 }, { 17, 10, -1 }, { -45, 10, -2 }, { 207, 10, -2 }, { -131, 10, -2 }, { -47, 10, -2 }, { 188, 10, -2 }, { -116, 10, -2 }, { -1, 10, -1 }, { -296, 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 { 1268774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 353, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 35, 104, 60, 15, 95, 110, 41, 5, 100, 45, 28, 18, 1, 111, 90, 30, 36, 99, 25, 22, 82, 62, 106, 105, 14, 13, 96, 42, 40, 37, 91, 10, 66, 83, 53, 69, 3, 32, 102, 6, 73, 93, 80, 27, 74, 109, 12, 97, 23, 103, 67, 29, 76, 70, 98, 68, 94, 21, 61, 20, 44, 50, 8, 16, 54, 71, 9, 7, 72, 77, 63, 47, 51, 86, 24, 64, 57, 11, 4, 46, 38, 75, 33, 17, 87, 19, 56, 58, 78, 89, 43, 81, 31, 101, 55, 34, 88, 79, 84, 85, 26, 107, 65, 108, 39, 48, 59, 52, 92, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.77", "13 -0.7", "14 0.05", "15 -0.9", "16 -0.57", "17 -0.57", "18 -0.62", "19 -0.9", "2 1.51", "20 0.28", "21 0.28", "22 0.28", "23 0.54", "24 0.27", "25 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.11", "31 0.04", "32 0.23", "33 0.41", "34 0.47", "4 -0.68", "47 0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.4", "54 0.15", "55 0.5", "56 0.4", "57 0.4", "58 0.5", "6 -0.55", "7 -0.68", "8 -0.55", "9 -0.54" } }, { 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 { "21", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 cation", "1 15 donor", "1 19 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "3 14 16 31 cation", "3 17 18 34 cation", "3 18 19 33 cation", "5 14 16 30 31 32 rings", "5 15 24 26 27 28 rings", "5 3 20 21 22 23 rings", "6 17 18 30 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }