PC-Compound ::= { id { id cid 11353297 }, 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, 65, 66, 67, 68, 69, 70 }, element { f, f, f, f, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 38 }, aid2 { 34, 39, 39, 39, 13, 48, 15, 50, 22, 11, 14, 16, 16, 21, 20, 22, 27, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 17, 18, 49, 20, 23, 22, 24, 25, 26, 21, 51, 28, 31, 29, 30, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 35, 32, 61, 34, 62, 36, 63, 37, 39, 38, 64, 37, 65, 66, 67, 38, 69, 68, 70 }, order { single, single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 43, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -58517, 10, -4 }, { -37494, 10, -4 }, { -58401, 10, -4 }, { -43277, 10, -4 }, { 71719, 10, -4 }, { 54841, 10, -4 }, { -2619, 10, -4 }, { 49649, 10, -4 }, { 33762, 10, -4 }, { -3137, 10, -4 }, { 61278, 10, -4 }, { 73008, 10, -4 }, { 68754, 10, -4 }, { 53619, 10, -4 }, { 63007, 10, -4 }, { 36525, 10, -4 }, { 26978, 10, -4 }, { 13741, 10, -4 }, { -2349, 10, -3 }, { 10503, 10, -4 }, { 20788, 10, -4 }, { -8851, 10, -4 }, { 3566, 10, -4 }, { -33709, 10, -4 }, { -23753, 10, -4 }, { -27373, 10, -4 }, { -10227, 10, -4 }, { -3084, 10, -4 }, { -35089, 10, -4 }, { -41623, 10, -4 }, { 463, 10, -4 }, { -44382, 10, -4 }, { -12839, 10, -4 }, { -50916, 10, -4 }, { -29, 10, -4 }, { -9291, 10, -4 }, { -52296, 10, -4 }, { -15941, 10, -4 }, { -45863, 10, -4 }, { 60368, 10, -4 }, { 73948, 10, -4 }, { 82539, 10, -4 }, { 73763, 10, -4 }, { 48615, 10, -4 }, { 5138, 10, -3 }, { 73349, 10, -4 }, { 60174, 10, -4 }, { 6855, 10, -3 }, { 29305, 10, -4 }, { 5614, 10, -3 }, { 18958, 10, -4 }, { -32897, 10, -4 }, { -23493, 10, -4 }, { -15306, 10, -4 }, { -26019, 10, -4 }, { -37837, 10, -4 }, { -21173, 10, -4 }, { -1755, 10, -3 }, { -3047, 10, -4 }, { -15008, 10, -4 }, { -28809, 10, -4 }, { -40994, 10, -4 }, { 5648, 10, -4 }, { -18097, 10, -4 }, { 10438, 10, -4 }, { -2127, 10, -4 }, { -6154, 10, -4 }, { -5956, 10, -3 }, { -11683, 10, -4 }, { -23532, 10, -4 } }, y { { 4786, 10, -4 }, { -13518, 10, -4 }, { -15781, 10, -4 }, { -27592, 10, -4 }, { -17624, 10, -4 }, { 24588, 10, -4 }, { 24171, 10, -4 }, { -2175, 10, -4 }, { 15149, 10, -4 }, { 14337, 10, -4 }, { 6779, 10, -4 }, { -2464, 10, -4 }, { -16173, 10, -4 }, { -16302, 10, -4 }, { 1304, 10, -3 }, { 1923, 10, -4 }, { -7934, 10, -4 }, { -3961, 10, -4 }, { 26958, 10, -4 }, { 9554, 10, -4 }, { 18629, 10, -4 }, { 21705, 10, -4 }, { -14094, 10, -4 }, { 15678, 10, -4 }, { 3822, 10, -3 }, { 33799, 10, -4 }, { 11233, 10, -4 }, { -19875, 10, -4 }, { 5758, 10, -4 }, { 15352, 10, -4 }, { -18042, 10, -4 }, { -4492, 10, -4 }, { -296, 10, -2 }, { 5102, 10, -4 }, { -15894, 10, -4 }, { -27769, 10, -4 }, { -4821, 10, -4 }, { -33548, 10, -4 }, { -151, 10, -2 }, { 14608, 10, -4 }, { -2797, 10, -4 }, { 91, 10, -3 }, { -24286, 10, -4 }, { -22118, 10, -4 }, { -20506, 10, -4 }, { 16273, 10, -4 }, { 6198, 10, -4 }, { -26391, 10, -4 }, { -18522, 10, -4 }, { 28426, 10, -4 }, { 29327, 10, -4 }, { 44213, 10, -4 }, { 35285, 10, -4 }, { 45063, 10, -4 }, { 27291, 10, -4 }, { 37099, 10, -4 }, { 42673, 10, -4 }, { 3347, 10, -4 }, { 7995, 10, -4 }, { 19882, 10, -4 }, { 5829, 10, -4 }, { 22863, 10, -4 }, { -13793, 10, -4 }, { -3423, 10, -3 }, { -1797, 10, -3 }, { -5275, 10, -4 }, { -21454, 10, -4 }, { -12766, 10, -4 }, { -30866, 10, -4 }, { -41124, 10, -4 } }, z { { -24534, 10, -4 }, { 28737, 10, -4 }, { 2343, 10, -3 }, { 13203, 10, -4 }, { 14031, 10, -4 }, { 13473, 10, -4 }, { 13434, 10, -4 }, { -148, 10, -3 }, { -2532, 10, -4 }, { -7562, 10, -4 }, { -1147, 10, -4 }, { -4847, 10, -4 }, { 204, 10, -4 }, { -1834, 10, -4 }, { 12681, 10, -4 }, { -2999, 10, -4 }, { -4913, 10, -4 }, { -6448, 10, -4 }, { 1701, 10, -4 }, { -6027, 10, -4 }, { -4063, 10, -4 }, { 3011, 10, -4 }, { -8467, 10, -4 }, { -252, 10, -4 }, { -8911, 10, -4 }, { 15121, 10, -4 }, { -20047, 10, -4 }, { 2347, 10, -4 }, { 9453, 10, -4 }, { -11734, 10, -4 }, { -21481, 10, -4 }, { 7679, 10, -4 }, { 145, 10, -4 }, { -13511, 10, -4 }, { 16433, 10, -4 }, { -23681, 10, -4 }, { -3803, 10, -4 }, { -12869, 10, -4 }, { 18057, 10, -4 }, { -8785, 10, -4 }, { -15774, 10, -4 }, { -661, 10, -4 }, { -5164, 10, -4 }, { 5988, 10, -4 }, { -11711, 10, -4 }, { 14236, 10, -4 }, { 20744, 10, -4 }, { 168, 10, -2 }, { -5284, 10, -4 }, { 22313, 10, -4 }, { -3739, 10, -4 }, { -7863, 10, -4 }, { -19361, 10, -4 }, { -7406, 10, -4 }, { 23834, 10, -4 }, { 15061, 10, -4 }, { 16928, 10, -4 }, { -18295, 10, -4 }, { -27642, 10, -4 }, { -2438, 10, -3 }, { 18317, 10, -4 }, { -19523, 10, -4 }, { -30045, 10, -4 }, { 845, 10, -3 }, { 18878, 10, -4 }, { 18029, 10, -4 }, { 2362, 10, -3 }, { -5279, 10, -4 }, { -33812, 10, -4 }, { -14582, 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 "00AD3CD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1558358, 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 { 55821, 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 { "11007060 377 17917981798156199324", "11488393 25 17486503598158435926", "11578080 2 17058069242151888626", "11828532 37 17172105142615444163", "12128747 34 18260555485393704010", "12156800 1 10103735454767871563", "12422481 6 18342469157080482346", "131258 38 17249497634973113755", "13782708 43 18341616954644754102", "13811026 1 18335422370284359207", "15183329 4 18060698386526026166", "16067689 68 16226868048094040920", "21796203 349 18053414194605638249", "23559900 14 18260261979913104893", "23569914 152 8210545322262002696", "23569943 247 16914827912655162414", "3383291 50 18272644615872995846", "392239 28 18342751731800669801", "4258327 124 18114189683247524348", "4403749 210 18340197510566073500", "5171179 24 17627532439867724031", "57527295 17 18196064692435308997", "57527358 35 16588886709899542317", "57527452 28 17632569471229527599", "6009941 240 17530680996104221127", "9896288 288 17915468194247921769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74096, 10, -2 }, { 1577, 10, -2 }, { 396, 10, -2 }, { 203, 10, -2 }, { 2381, 10, -2 }, { 55, 10, -2 }, { 32, 10, -2 }, { -111, 10, -2 }, { 419, 10, -2 }, { -266, 10, -2 }, { 1, 10, -2 }, { -28, 10, -1 }, { -84, 10, -2 }, { 155, 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 { 1607875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4087, 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, 46, 119, 180, 153, 160, 79, 164, 178, 42, 55, 59, 116, 177, 53, 78, 72, 137, 151, 182, 179, 142, 85, 54, 174, 31, 171, 159, 13, 166, 40, 93, 183, 168, 128, 3, 16, 56, 49, 133, 152, 39, 19, 111, 115, 90, 123, 84, 47, 134, 50, 131, 170, 122, 95, 120, 88, 71, 22, 169, 10, 172, 155, 107, 103, 44, 34, 175, 109, 102, 69, 126, 101, 163, 132, 176, 86, 83, 14, 161, 74, 106, 185, 135, 41, 173, 148, 11, 68, 117, 8, 139, 181, 144, 118, 162, 96, 104, 15, 130, 91, 112, 146, 129, 184, 33, 136, 28, 157, 143, 97, 58, 25, 80, 48, 67, 165, 121, 76, 125, 110, 127, 87, 100, 108, 73, 26, 99, 167, 17, 145, 113, 45, 98, 147, 65, 6, 105, 32, 94, 92, 64, 154, 156, 4, 60, 37, 77, 2, 21, 124, 140, 20, 23, 141, 81, 9, 36, 114, 138, 149, 158, 61, 66, 27, 89, 43, 82, 18, 35, 29, 62, 57, 75, 30, 24, 63, 70, 51, 5, 52, 12, 7, 38, 150 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.19", "10 -0.48", "11 0.37", "13 0.28", "14 0.37", "15 0.28", "16 0.41", "17 -0.15", "19 0.2", "2 -0.34", "20 0.12", "21 0.16", "22 0.57", "24 -0.14", "27 0.3", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.19", "35 0.14", "36 -0.15", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.34", "48 0.4", "49 0.15", "5 -0.68", "50 0.4", "51 0.15", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "8 -0.84", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 19 25 26 hydrophobe", "3 8 9 16 cation", "5 8 11 12 13 14 rings", "6 23 28 31 33 36 38 rings", "6 24 29 30 32 34 37 rings", "6 9 16 17 18 20 21 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }