PC-Compounds ::= { { id { id cid 56696133 }, 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, 62, 63, 64 }, element { f, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35 }, aid2 { 17, 22, 31, 24, 34, 8, 9, 12, 10, 11, 13, 12, 16, 15, 16, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 14, 17, 18, 15, 19, 21, 20, 25, 26, 44, 22, 45, 23, 46, 47, 24, 48, 24, 28, 49, 50, 27, 51, 27, 52, 53, 29, 30, 32, 54, 33, 55, 56, 57, 58, 35, 59, 35, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, 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, 60, 61, 62, 63, 64 }, conformers { { x { { -54264, 10, -4 }, { 30329, 10, -4 }, { 51938, 10, -4 }, { -7341, 10, -4 }, { -34843, 10, -4 }, { 2344, 10, -4 }, { 25397, 10, -4 }, { -13899, 10, -4 }, { -15963, 10, -4 }, { -26161, 10, -4 }, { -28297, 10, -4 }, { 382, 10, -3 }, { -48328, 10, -4 }, { 15687, 10, -4 }, { 26527, 10, -4 }, { 1337, 10, -3 }, { -57878, 10, -4 }, { -52203, 10, -4 }, { 16983, 10, -4 }, { 12197, 10, -4 }, { 38573, 10, -4 }, { 29137, 10, -4 }, { 8133, 10, -4 }, { 39942, 10, -4 }, { -71305, 10, -4 }, { -6563, 10, -3 }, { -75181, 10, -4 }, { 18119, 10, -4 }, { 28611, 10, -4 }, { 16857, 10, -4 }, { 1875, 10, -3 }, { 3784, 10, -3 }, { 26087, 10, -4 }, { 54073, 10, -4 }, { 36579, 10, -4 }, { -16979, 10, -4 }, { -6997, 10, -4 }, { -1069, 10, -3 }, { -19057, 10, -4 }, { -31506, 10, -4 }, { -22981, 10, -4 }, { -25338, 10, -4 }, { -34981, 10, -4 }, { -4503, 10, -3 }, { 8358, 10, -4 }, { 2169, 10, -3 }, { 4708, 10, -4 }, { 47146, 10, -4 }, { -1733, 10, -4 }, { 6928, 10, -4 }, { -78738, 10, -4 }, { -68647, 10, -4 }, { -85634, 10, -4 }, { 29711, 10, -4 }, { 8683, 10, -4 }, { 21502, 10, -4 }, { 10572, 10, -4 }, { 1571, 10, -3 }, { 46012, 10, -4 }, { 25092, 10, -4 }, { 64022, 10, -4 }, { 53642, 10, -4 }, { 46654, 10, -4 }, { 43764, 10, -4 } }, y { { 24069, 10, -4 }, { 42927, 10, -4 }, { 3197, 10, -3 }, { 9625, 10, -4 }, { 4311, 10, -4 }, { -7147, 10, -4 }, { -5491, 10, -4 }, { 2359, 10, -4 }, { 19695, 10, -4 }, { -5004, 10, -4 }, { 12734, 10, -4 }, { 4655, 10, -4 }, { 1073, 10, -4 }, { 11929, 10, -4 }, { 6277, 10, -4 }, { -11562, 10, -4 }, { 11189, 10, -4 }, { -12293, 10, -4 }, { 24239, 10, -4 }, { -24612, 10, -4 }, { 13267, 10, -4 }, { 31008, 10, -4 }, { -36385, 10, -4 }, { 25514, 10, -4 }, { 7937, 10, -4 }, { -15546, 10, -4 }, { -5431, 10, -4 }, { -39152, 10, -4 }, { -48074, 10, -4 }, { -3279, 10, -3 }, { 47839, 10, -4 }, { -50634, 10, -4 }, { -3535, 10, -3 }, { 41127, 10, -4 }, { -44272, 10, -4 }, { 9515, 10, -4 }, { -4701, 10, -4 }, { 25236, 10, -4 }, { 26992, 10, -4 }, { -9421, 10, -4 }, { -13137, 10, -4 }, { 6371, 10, -4 }, { 20428, 10, -4 }, { -20429, 10, -4 }, { 28131, 10, -4 }, { -26978, 10, -4 }, { -23525, 10, -4 }, { 9111, 10, -4 }, { -34534, 10, -4 }, { -45392, 10, -4 }, { 15815, 10, -4 }, { -25953, 10, -4 }, { -7962, 10, -4 }, { -53075, 10, -4 }, { -25901, 10, -4 }, { 57411, 10, -4 }, { 49895, 10, -4 }, { 41205, 10, -4 }, { -57577, 10, -4 }, { -30412, 10, -4 }, { 45509, 10, -4 }, { 35928, 10, -4 }, { 49171, 10, -4 }, { -46268, 10, -4 } }, z { { -759, 10, -4 }, { -11256, 10, -4 }, { 235, 10, -3 }, { -4761, 10, -4 }, { -2827, 10, -4 }, { 8186, 10, -4 }, { 15001, 10, -4 }, { -15638, 10, -4 }, { 1485, 10, -4 }, { -10204, 10, -4 }, { 7346, 10, -4 }, { 1877, 10, -4 }, { -896, 10, -4 }, { 1683, 10, -4 }, { 8596, 10, -4 }, { 14449, 10, -4 }, { 112, 10, -4 }, { 27, 10, -4 }, { -4979, 10, -4 }, { 21571, 10, -4 }, { 8625, 10, -4 }, { -4787, 10, -4 }, { 12487, 10, -4 }, { 2023, 10, -4 }, { 2042, 10, -4 }, { 1958, 10, -4 }, { 2965, 10, -4 }, { 1514, 10, -4 }, { 3723, 10, -4 }, { -10835, 10, -4 }, { -17992, 10, -4 }, { -6416, 10, -4 }, { -20976, 10, -4 }, { 13073, 10, -4 }, { -18766, 10, -4 }, { -23365, 10, -4 }, { -20404, 10, -4 }, { 9339, 10, -4 }, { -61, 10, -2 }, { -18704, 10, -4 }, { -3566, 10, -4 }, { 15787, 10, -4 }, { 11343, 10, -4 }, { -558, 10, -4 }, { -10256, 10, -4 }, { 26545, 10, -4 }, { 2951, 10, -3 }, { 13901, 10, -4 }, { 8035, 10, -4 }, { 18645, 10, -4 }, { 2829, 10, -4 }, { 2713, 10, -4 }, { 4477, 10, -4 }, { 13308, 10, -4 }, { -12762, 10, -4 }, { -22545, 10, -4 }, { -10999, 10, -4 }, { -2616, 10, -3 }, { -4696, 10, -4 }, { -30597, 10, -4 }, { 11908, 10, -4 }, { 22697, 10, -4 }, { 12811, 10, -4 }, { -26662, 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 "03611D4500000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1485209, 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 { 5093, 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 { "10010297 198 18342455976327258359", "10050765 1 18340488842935762137", "10169797 241 18187379713678988443", "10554248 39 18340474583923785149", "10721379 63 18200886088749389814", "11093857 5 17531828930053500299", "11135926 11 18340190981888099693", "11181472 205 18410855435772699965", "11421498 54 18131070441596091569", "11488393 25 18410866442776951762", "11513181 2 18271243923901000831", "12160290 23 17253677969580790538", "12522641 68 17905337573599038068", "12539765 74 18269002040749563972", "12977781 61 18042990803205752427", "13540713 5 17103113055678554812", "13692114 37 17908133631335434914", "14790565 3 18047472515462912601", "15183329 4 11311515601483566057", "15297060 5 18127974315630987376", "15664445 248 18335708212852270644", "15927050 60 18271243944974644455", "15968369 26 18187936117674481927", "16989378 47 17986960647809177423", "16990366 60 18117837694518184715", "1813 80 17981887436955830154", "19311894 1 16904952519631058911", "19315958 150 18408326601946319859", "19319366 153 18272083958788129321", "20028762 73 18337952397710207604", "20578428 11 18342464742065053719", "21049683 271 18268716009471610110", "21716022 299 17845664650928745458", "2260408 40 17986939778637101482", "23559900 14 18268426829133334831", "239999 70 18408602543892408011", "244849 19 18042992959300213059", "249999 5 18341894086576279966", "255183 451 18198345048489558263", "3411729 13 18412543223773578855", "4017518 198 18269564995936267236", "4144715 1 18261116228198152049", "5080951 261 17542186475726650952", "5265222 85 17978800325947933957", "6669772 16 18340772636867544526", "6700243 42 17051067199961929278", "6823239 73 18194395594254231443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68135, 10, -2 }, { 1421, 10, -2 }, { 756, 10, -2 }, { 158, 10, -2 }, { 3246, 10, -2 }, { 34, 10, -1 }, { -19, 10, -2 }, { -371, 10, -2 }, { 104, 10, -2 }, { -1679, 10, -2 }, { -238, 10, -2 }, { -173, 10, -2 }, { 73, 10, -2 }, { 156, 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 { 1488357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3713, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 107, 79, 42, 128, 71, 90, 110, 58, 76, 47, 89, 73, 38, 113, 132, 54, 133, 108, 15, 65, 131, 35, 95, 64, 41, 81, 122, 123, 74, 50, 100, 21, 129, 125, 55, 46, 130, 105, 75, 91, 99, 25, 57, 101, 59, 67, 70, 43, 78, 52, 7, 92, 22, 124, 87, 60, 111, 61, 114, 96, 30, 18, 13, 68, 118, 48, 97, 121, 127, 23, 10, 45, 63, 12, 94, 20, 109, 88, 72, 69, 102, 2, 106, 4, 120, 36, 17, 24, 116, 112, 49, 80, 66, 16, 29, 26, 115, 1, 119, 9, 98, 19, 34, 93, 62, 56, 40, 85, 33, 39, 53, 32, 31, 103, 84, 117, 3, 83, 28, 8, 82, 5, 14, 77, 104, 86, 37, 51, 126, 44, 11, 27 } } } } }, 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 -0.19", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.31", "16 0.48", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.14", "21 -0.15", "22 0.08", "23 0.14", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "4 -0.84", "44 0.15", "45 0.15", "48 0.15", "5 -0.84", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.62", "60 0.15", "64 0.15", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 82, 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 5 cation", "3 4 6 12 cation", "3 6 7 16 cation", "6 13 17 18 25 26 27 rings", "6 14 15 19 21 22 24 rings", "6 28 29 30 32 33 35 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 15 16 rings" } } }, count { heavy-atom 35, 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 4 } } }