PC-Compounds ::= { { id { id cid 11224409 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 32 }, aid2 { 19, 11, 15, 15, 23, 12, 14, 15, 13, 23, 40, 26, 30, 48, 9, 31, 10, 55, 32, 12, 13, 33, 34, 35, 36, 37, 16, 17, 19, 38, 20, 39, 19, 20, 21, 41, 24, 25, 26, 27, 28, 29, 27, 42, 28, 43, 44, 45, 46, 47, 49, 50, 51, 31, 52, 53, 32, 54 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 33, parity counterclockwise, 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 }, conformers { { x { { 2703, 10, -4 }, { 63028, 10, -4 }, { 49196, 10, -4 }, { 89875, 10, -4 }, { 41134, 10, -4 }, { 81717, 10, -4 }, { -64318, 10, -4 }, { -89673, 10, -4 }, { -96849, 10, -4 }, { -98846, 10, -4 }, { 62098, 10, -4 }, { 47323, 10, -4 }, { 6772, 10, -3 }, { 27138, 10, -4 }, { 50656, 10, -4 }, { 21593, 10, -4 }, { 18974, 10, -4 }, { -279, 10, -4 }, { 7884, 10, -4 }, { 5265, 10, -4 }, { -14511, 10, -4 }, { -41945, 10, -4 }, { 91709, 10, -4 }, { -22293, 10, -4 }, { -20447, 10, -4 }, { -56612, 10, -4 }, { -36009, 10, -4 }, { -34163, 10, -4 }, { 105529, 10, -4 }, { -78548, 10, -4 }, { -86737, 10, -4 }, { -92311, 10, -4 }, { 67806, 10, -4 }, { 44846, 10, -4 }, { 44135, 10, -4 }, { 66212, 10, -4 }, { 62858, 10, -4 }, { 27331, 10, -4 }, { 22816, 10, -4 }, { 84388, 10, -4 }, { -933, 10, -4 }, { -17879, 10, -4 }, { -14557, 10, -4 }, { -58578, 10, -4 }, { -59877, 10, -4 }, { -41964, 10, -4 }, { -38668, 10, -4 }, { -6138, 10, -3 }, { 106399, 10, -4 }, { 112913, 10, -4 }, { 107525, 10, -4 }, { -80684, 10, -4 }, { -81862, 10, -4 }, { -91969, 10, -4 }, { -100668, 10, -4 } }, y { { 30009, 10, -4 }, { 6295, 10, -4 }, { 24128, 10, -4 }, { -28756, 10, -4 }, { 1907, 10, -4 }, { -801, 10, -3 }, { 135, 10, -3 }, { -18806, 10, -4 }, { -25803, 10, -4 }, { -20504, 10, -4 }, { -784, 10, -3 }, { -10875, 10, -4 }, { -11003, 10, -4 }, { 343, 10, -3 }, { 11988, 10, -4 }, { 16186, 10, -4 }, { -7833, 10, -4 }, { 6418, 10, -4 }, { 17679, 10, -4 }, { -6338, 10, -4 }, { 7917, 10, -4 }, { 10789, 10, -4 }, { -17176, 10, -4 }, { 14817, 10, -4 }, { 2454, 10, -4 }, { 12322, 10, -4 }, { 16253, 10, -4 }, { 389, 10, -3 }, { -11364, 10, -4 }, { 3267, 10, -4 }, { -7881, 10, -4 }, { -8913, 10, -4 }, { -13051, 10, -4 }, { -14055, 10, -4 }, { -18511, 10, -4 }, { -21581, 10, -4 }, { -4951, 10, -4 }, { 25325, 10, -4 }, { -17944, 10, -4 }, { 1399, 10, -4 }, { -15247, 10, -4 }, { 19095, 10, -4 }, { -2916, 10, -4 }, { 12993, 10, -4 }, { 219, 10, -2 }, { 21624, 10, -4 }, { -419, 10, -4 }, { -7445, 10, -4 }, { -5684, 10, -4 }, { -19427, 10, -4 }, { -477, 10, -3 }, { 3881, 10, -4 }, { 12706, 10, -4 }, { -2042, 10, -4 }, { -34885, 10, -4 } }, z { { 606, 10, -4 }, { -8962, 10, -4 }, { -6722, 10, -4 }, { 1023, 10, -4 }, { -5676, 10, -4 }, { 7784, 10, -4 }, { 333, 10, -3 }, { 6782, 10, -4 }, { -2152, 10, -4 }, { -14328, 10, -4 }, { -6709, 10, -4 }, { -7966, 10, -4 }, { 7081, 10, -4 }, { -3537, 10, -4 }, { -6941, 10, -4 }, { -2482, 10, -4 }, { -2497, 10, -4 }, { 654, 10, -4 }, { -387, 10, -4 }, { -401, 10, -4 }, { 2823, 10, -4 }, { 699, 10, -3 }, { 4683, 10, -4 }, { -6472, 10, -4 }, { 14202, 10, -4 }, { 9209, 10, -4 }, { -439, 10, -3 }, { 16287, 10, -4 }, { 6018, 10, -4 }, { 562, 10, -3 }, { -325, 10, -4 }, { -13147, 10, -4 }, { -14479, 10, -4 }, { -18158, 10, -4 }, { -814, 10, -4 }, { 9496, 10, -4 }, { 14812, 10, -4 }, { -3179, 10, -4 }, { -3353, 10, -4 }, { 10536, 10, -4 }, { 302, 10, -4 }, { -15444, 10, -4 }, { 21601, 10, -4 }, { 19993, 10, -4 }, { 4947, 10, -4 }, { -11725, 10, -4 }, { 25189, 10, -4 }, { 7593, 10, -4 }, { 15325, 10, -4 }, { 615, 10, -3 }, { -2471, 10, -4 }, { 16369, 10, -4 }, { 1109, 10, -4 }, { -21471, 10, -4 }, { 238, 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 "00AB455900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754721, 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 { 55872, 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 { "10 15 13614518537317185804", "10162869 55 18407478864842210486", "10533779 47 15410621325208376598", "106641 1 17489585654347597762", "11135609 99 18271806878359463399", "11181472 205 12324228443724355837", "11386260 185 17241051023840604661", "12089408 11 18411706477907394417", "12498461 61 18273209794281518774", "12592606 108 18334296448939356730", "13692114 37 18271803553454038826", "14117953 113 15791734104797675494", "14202775 3 18272656697637410542", "14400156 96 18262801895429907244", "14428016 248 9727629514472990979", "14617042 71 10447922880469660994", "15198563 99 16153702090627133045", "15247644 1 18410293601218948346", "15392192 104 17703791397776094302", "15690457 1 18410011018551112146", "15706992 2 12031785894282146082", "1754908 1 16200434676440029715", "1754911 235 12612756821718452671", "2026 5 18336266726036559250", "21102433 48 18408599237269393250", "21130935 74 17702111270028985670", "21792934 111 18410290286237087784", "21895431 317 18115301177755168778", "23569917 315 18201447930507154734", "23569943 247 17268375841732191958", "23576562 1 15141817279568294967", "3178227 256 14764352652386755949", "335352 9 18187090546889810790", "3633792 109 13984650439801287337", "3711267 37 8790600450959661415", "4173938 188 18131626794669909882", "4339292 15 18040712554439411205", "4353968 344 18187360992184985181", "44389302 135 18130791105334174254", "4760202 170 14418148339728593190", "5758199 1 10303814272536896933", "59682541 35 15841832252900780851", "6081469 158 16877942732735579565", "9962374 69 18409165524448280612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60378, 10, -2 }, { 366, 10, -1 }, { 241, 10, -2 }, { 111, 10, -2 }, { 1249, 10, -2 }, { 18, 10, -2 }, { 9, 10, -2 }, { 3318, 10, -2 }, { -93, 10, -2 }, { 41, 10, -2 }, { -31, 10, -2 }, { 104, 10, -2 }, { 9, 10, -2 }, { -242, 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 { 1304281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 334, 10, 0 } } } } }, 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, 34, 29, 66, 109, 103, 57, 45, 17, 120, 82, 130, 114, 58, 41, 105, 51, 36, 118, 77, 107, 112, 39, 15, 85, 30, 126, 52, 43, 32, 33, 122, 136, 16, 68, 121, 95, 65, 119, 104, 117, 7, 38, 75, 19, 90, 47, 74, 129, 67, 76, 73, 23, 100, 128, 87, 48, 14, 102, 89, 131, 97, 13, 98, 123, 115, 78, 93, 18, 116, 59, 88, 62, 69, 63, 84, 53, 60, 111, 80, 31, 79, 135, 108, 94, 21, 133, 72, 26, 86, 124, 81, 106, 110, 61, 92, 125, 20, 9, 83, 134, 55, 71, 56, 70, 54, 132, 96, 6, 40, 91, 12, 101, 2, 42, 113, 46, 49, 25, 28, 99, 37, 10, 64, 3, 35, 50, 11, 44, 5, 22, 4, 127, 8, 27, 24 } } } } }, 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 -0.19", "10 -0.71", "11 0.28", "12 0.3", "13 0.3", "14 0.12", "15 0.78", "16 -0.15", "17 -0.15", "19 0.19", "2 -0.43", "20 -0.15", "22 -0.14", "23 0.57", "24 -0.15", "25 -0.15", "26 0.41", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 0.45", "31 0.11", "32 0.14", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.36", "5 -0.48", "54 0.15", "55 0.27", "6 -0.73", "7 -0.9", "8 -0.71", "9 0.57" } }, { 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 { 98, 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 { "11", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 2 5 11 12 15 rings", "5 8 9 10 31 32 rings", "6 14 16 17 18 19 20 rings", "6 21 22 24 25 27 28 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }