PC-Compounds ::= { { id { id cid 3062316 }, 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 { cl, s, o, o, n, n, n, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 29, 23, 24, 18, 47, 28, 12, 13, 16, 14, 15, 17, 17, 21, 20, 21, 20, 23, 48, 23, 26, 25, 28, 53, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 46, 22, 49, 50, 51, 26, 28, 27, 29, 52, 30, 31, 32, 33, 54, 55, 56, 57, 33, 58, 59 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single } }, 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 { { 674, 10, -2 }, { 1941, 10, -3 }, { -114327, 10, -4 }, { 48907, 10, -4 }, { -7937, 10, -3 }, { -52361, 10, -4 }, { -37481, 10, -4 }, { -13702, 10, -4 }, { -5039, 10, -4 }, { 13474, 10, -4 }, { 55775, 10, -4 }, { -68236, 10, -4 }, { -75427, 10, -4 }, { -55937, 10, -4 }, { -63376, 10, -4 }, { -91218, 10, -4 }, { -39412, 10, -4 }, { -103022, 10, -4 }, { -28648, 10, -4 }, { -16044, 10, -4 }, { -2471, 10, -3 }, { -22524, 10, -4 }, { 8349, 10, -4 }, { 32312, 10, -4 }, { 69875, 10, -4 }, { 2724, 10, -3 }, { 77118, 10, -4 }, { 45808, 10, -4 }, { 76164, 10, -4 }, { 90997, 10, -4 }, { 70499, 10, -4 }, { 90043, 10, -4 }, { 9746, 10, -3 }, { -71141, 10, -4 }, { -65601, 10, -4 }, { -73062, 10, -4 }, { -83289, 10, -4 }, { -57949, 10, -4 }, { -47743, 10, -4 }, { -66187, 10, -4 }, { -60255, 10, -4 }, { -89353, 10, -4 }, { -93963, 10, -4 }, { -101566, 10, -4 }, { -105548, 10, -4 }, { -30145, 10, -4 }, { -112131, 10, -4 }, { -7782, 10, -4 }, { -29527, 10, -4 }, { -2409, 10, -3 }, { -12353, 10, -4 }, { 32996, 10, -4 }, { 52739, 10, -4 }, { 96932, 10, -4 }, { 77807, 10, -4 }, { 64144, 10, -4 }, { 64418, 10, -4 }, { 95237, 10, -4 }, { 108267, 10, -4 } }, y { { -1413, 10, -4 }, { -15807, 10, -4 }, { -14393, 10, -4 }, { -21261, 10, -4 }, { -7641, 10, -4 }, { 1302, 10, -4 }, { 20068, 10, -4 }, { 16695, 10, -4 }, { -5325, 10, -4 }, { 9312, 10, -4 }, { 92, 10, -3 }, { -16475, 10, -4 }, { 955, 10, -4 }, { -8381, 10, -4 }, { 9635, 10, -4 }, { -15484, 10, -4 }, { 6591, 10, -4 }, { -6364, 10, -4 }, { -2159, 10, -4 }, { 3451, 10, -4 }, { 24311, 10, -4 }, { 39011, 10, -4 }, { -2729, 10, -4 }, { -456, 10, -3 }, { -402, 10, -4 }, { 8248, 10, -4 }, { -527, 10, -4 }, { -9105, 10, -4 }, { -1538, 10, -4 }, { -1821, 10, -4 }, { 689, 10, -4 }, { -2832, 10, -4 }, { -2973, 10, -4 }, { -22874, 10, -4 }, { -23083, 10, -4 }, { -5062, 10, -4 }, { 8019, 10, -4 }, { -302, 10, -3 }, { -15382, 10, -4 }, { 16974, 10, -4 }, { 15178, 10, -4 }, { -22091, 10, -4 }, { -22068, 10, -4 }, { 177, 10, -4 }, { -189, 10, -4 }, { -12856, 10, -4 }, { -19614, 10, -4 }, { -15056, 10, -4 }, { 4444, 10, -3 }, { 42142, 10, -4 }, { 4176, 10, -3 }, { 17376, 10, -4 }, { 10598, 10, -4 }, { -1958, 10, -4 }, { 1281, 10, -4 }, { -8018, 10, -4 }, { 9786, 10, -4 }, { -3741, 10, -4 }, { -3983, 10, -4 } }, z { { -27242, 10, -4 }, { 2677, 10, -4 }, { 5753, 10, -4 }, { 1851, 10, -4 }, { -3783, 10, -4 }, { -123, 10, -3 }, { -1943, 10, -4 }, { 24, 10, -4 }, { 2677, 10, -4 }, { 1244, 10, -4 }, { 598, 10, -4 }, { -7455, 10, -4 }, { 7448, 10, -4 }, { -11641, 10, -4 }, { 3751, 10, -4 }, { -324, 10, -4 }, { -822, 10, -4 }, { 2616, 10, -4 }, { 744, 10, -4 }, { 1095, 10, -4 }, { -1449, 10, -4 }, { -2666, 10, -4 }, { 2149, 10, -4 }, { 1595, 10, -4 }, { -5, 10, -3 }, { 931, 10, -4 }, { 11771, 10, -4 }, { 1506, 10, -4 }, { -12348, 10, -4 }, { 11278, 10, -4 }, { 25118, 10, -4 }, { -12842, 10, -4 }, { -103, 10, -3 }, { -15877, 10, -4 }, { 915, 10, -4 }, { 16326, 10, -4 }, { 10231, 10, -4 }, { -21006, 10, -4 }, { -13631, 10, -4 }, { -3913, 10, -4 }, { 12694, 10, -4 }, { 825, 10, -3 }, { -8669, 10, -4 }, { 11233, 10, -4 }, { -6064, 10, -4 }, { 1771, 10, -4 }, { 13658, 10, -4 }, { 3793, 10, -4 }, { 3755, 10, -4 }, { -13031, 10, -4 }, { 298, 10, -4 }, { 195, 10, -4 }, { -67, 10, -4 }, { 2038, 10, -3 }, { 33257, 10, -4 }, { 27033, 10, -4 }, { 25591, 10, -4 }, { -22349, 10, -4 }, { -1415, 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 "002EBA2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1140313, 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 { 66099, 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 { "10076449 9 18410012139759148417", "10162869 55 17095524003105301100", "11315181 36 16877950429433382233", "12082328 90 16773519876047514232", "12089408 11 17967251967059999888", "14118638 360 18335701586108090442", "14251764 18 17967250880401391672", "14251764 46 17167861972207658139", "14344974 52 13551478094579774719", "15061470 23 16225760818620711903", "15131766 46 15432033386472966702", "15183329 4 18187368710505089764", "15328684 2 17751064839640053544", "15347591 1 18121497951656885430", "15419008 47 17917703587998940424", "15461852 350 18333732399226478780", "15510794 2 16774080682991668167", "16120349 18 16008750221705537478", "16992752 21 18410295796700844109", "18335252 98 18343019973614174878", "18608769 82 18343578555622642946", "19315958 150 15841559574011688687", "20105231 36 17847065471450060110", "21130935 74 18198059179465963162", "21150785 3 17821447958597723142", "21267235 1 18412263948210331909", "21403212 168 10375875169472941877", "22164985 6 17749104534402090895", "232437 2 18411138038927662163", "23729398 52 18118129302055988709", "3044373 193 17704355494559681636", "3092352 35 18113616769460261562", "335507 130 18413388743629844549", "34797466 226 17561361786752880120", "3552219 110 17846223275982787201", "4017518 198 17346595280169785415", "54039377 194 18334858347042632391", "67123 10 18410856568229737163", "9663363 56 18410008841772650879", "9962374 69 18334853970011826637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63824, 10, -2 }, { 3882, 10, -2 }, { 205, 10, -2 }, { 136, 10, -2 }, { 2185, 10, -2 }, { 197, 10, -2 }, { 25, 10, -2 }, { -1585, 10, -2 }, { -128, 10, -2 }, { 378, 10, -2 }, { 21, 10, -2 }, { -403, 10, -2 }, { -12, 10, -2 }, { 4, 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 { 1338023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3635, 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, 151, 180, 145, 163, 50, 72, 57, 56, 79, 185, 87, 97, 113, 62, 101, 43, 128, 210, 111, 162, 58, 179, 78, 108, 167, 143, 212, 156, 28, 91, 165, 223, 118, 89, 181, 37, 42, 166, 202, 94, 136, 22, 224, 209, 75, 198, 226, 30, 141, 170, 52, 84, 119, 207, 49, 139, 153, 73, 196, 211, 188, 183, 124, 147, 60, 133, 225, 137, 46, 131, 135, 171, 150, 125, 206, 120, 189, 184, 85, 98, 92, 123, 216, 193, 66, 59, 53, 154, 44, 70, 115, 194, 149, 221, 220, 213, 144, 215, 24, 191, 96, 41, 159, 172, 40, 116, 86, 32, 69, 208, 47, 138, 122, 51, 186, 218, 71, 201, 21, 217, 80, 54, 177, 63, 192, 106, 110, 178, 129, 214, 112, 219, 39, 204, 48, 197, 142, 45, 38, 203, 34, 82, 68, 173, 195, 199, 76, 176, 146, 14, 26, 83, 168, 105, 148, 88, 104, 205, 155, 152, 16, 130, 77, 95, 64, 107, 33, 23, 200, 99, 102, 158, 169, 174, 175, 65, 190, 126, 18, 100, 19, 29, 114, 134, 93, 160, 127, 140, 8, 6, 222, 164, 67, 61, 81, 31, 20, 109, 182, 187, 11, 55, 12, 103, 90, 132, 121, 9, 10, 5, 36, 13, 27, 17, 157, 74, 15, 25, 2, 161, 117, 3, 35, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.57", "11 -0.55", "12 0.27", "13 0.27", "14 0.37", "15 0.37", "16 0.27", "17 0.41", "18 0.28", "19 -0.15", "2 -0.08", "20 0.41", "21 0.48", "22 0.14", "23 0.46", "24 -0.05", "25 0.12", "26 0.08", "27 -0.14", "28 0.71", "29 0.18", "3 -0.68", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "4 -0.57", "46 0.15", "47 0.4", "48 0.4", "5 -0.81", "52 0.15", "53 0.37", "54 0.15", "58 0.15", "59 0.15", "6 -0.84", "7 -0.62", "8 -0.62", "9 -0.58" } }, { 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 { 92, 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 { "13", "1 11 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 9 donor", "3 6 7 17 cation", "3 7 8 21 cation", "3 9 10 23 cation", "5 2 10 23 24 26 rings", "6 25 27 29 30 32 33 rings", "6 5 6 12 13 14 15 rings", "6 7 8 17 19 20 21 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }