PC-Compounds ::= { { id { id cid 4274895 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 24, 20, 25, 21, 26, 20, 27, 28, 11, 16, 34, 9, 10, 14, 29, 11, 30, 31, 13, 32, 33, 12, 13, 15, 17, 18, 16, 19, 20, 22, 21, 35, 36, 37, 38, 23, 23, 39, 40, 41, 42, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 29, 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 }, conformers { { x { { 3747, 10, -4 }, { 27192, 10, -4 }, { -45566, 10, -4 }, { 5944, 10, -3 }, { -50868, 10, -4 }, { -56331, 10, -4 }, { -19163, 10, -4 }, { 17895, 10, -4 }, { 5863, 10, -4 }, { 17485, 10, -4 }, { -6582, 10, -4 }, { -7505, 10, -4 }, { 4312, 10, -4 }, { 31097, 10, -4 }, { -21175, 10, -4 }, { -28153, 10, -4 }, { 35071, 10, -4 }, { 39272, 10, -4 }, { -26967, 10, -4 }, { -42221, 10, -4 }, { 51443, 10, -4 }, { 47241, 10, -4 }, { 55427, 10, -4 }, { 32043, 10, -4 }, { -59423, 10, -4 }, { 54757, 10, -4 }, { -60978, 10, -4 }, { -5735, 10, -3 }, { 16793, 10, -4 }, { 6578, 10, -4 }, { 538, 10, -3 }, { 2563, 10, -3 }, { 1869, 10, -3 }, { -21484, 10, -4 }, { 35732, 10, -4 }, { -3572, 10, -3 }, { -30083, 10, -4 }, { -19994, 10, -4 }, { 5099, 10, -3 }, { 649, 10, -2 }, { 3301, 10, -3 }, { 41317, 10, -4 }, { 24527, 10, -4 }, { -64974, 10, -4 }, { -63127, 10, -4 }, { 53797, 10, -4 }, { 62355, 10, -4 }, { 45499, 10, -4 }, { -54991, 10, -4 }, { -71505, 10, -4 }, { -51188, 10, -4 }, { -67775, 10, -4 }, { -53702, 10, -4 } }, y { { -3862, 10, -3 }, { 3325, 10, -4 }, { 573, 10, -3 }, { 13755, 10, -4 }, { -16582, 10, -4 }, { 29641, 10, -4 }, { 767, 10, -4 }, { -521, 10, -3 }, { 371, 10, -3 }, { -18945, 10, -4 }, { -4348, 10, -4 }, { -18104, 10, -4 }, { -26355, 10, -4 }, { 1938, 10, -4 }, { -21437, 10, -4 }, { -9587, 10, -4 }, { 5837, 10, -4 }, { 4596, 10, -4 }, { -35032, 10, -4 }, { -764, 10, -3 }, { 1117, 10, -3 }, { 12409, 10, -4 }, { 15076, 10, -4 }, { 7664, 10, -4 }, { 8935, 10, -4 }, { 9487, 10, -4 }, { 24009, 10, -4 }, { 43812, 10, -4 }, { -7325, 10, -4 }, { 7483, 10, -4 }, { 12451, 10, -4 }, { -25271, 10, -4 }, { -1806, 10, -3 }, { 10592, 10, -4 }, { 1359, 10, -4 }, { -35679, 10, -4 }, { -37631, 10, -4 }, { -42707, 10, -4 }, { 15737, 10, -4 }, { 20196, 10, -4 }, { 18566, 10, -4 }, { 2527, 10, -4 }, { 4845, 10, -4 }, { 495, 10, -3 }, { 4406, 10, -4 }, { -1412, 10, -4 }, { 12361, 10, -4 }, { 14618, 10, -4 }, { 28016, 10, -4 }, { 26626, 10, -4 }, { 48056, 10, -4 }, { 46904, 10, -4 }, { 47583, 10, -4 } }, z { { 2214, 10, -4 }, { 23066, 10, -4 }, { -4543, 10, -4 }, { -20419, 10, -4 }, { -4535, 10, -4 }, { 5385, 10, -4 }, { -137, 10, -3 }, { -2702, 10, -4 }, { 1298, 10, -4 }, { 4471, 10, -4 }, { 187, 10, -4 }, { 538, 10, -4 }, { 213, 10, -3 }, { -545, 10, -4 }, { -964, 10, -4 }, { -2105, 10, -4 }, { 12237, 10, -4 }, { -11522, 10, -4 }, { -1238, 10, -4 }, { -3787, 10, -4 }, { -9713, 10, -4 }, { 14045, 10, -4 }, { 307, 10, -3 }, { 35755, 10, -4 }, { -6226, 10, -4 }, { -33203, 10, -4 }, { -6823, 10, -4 }, { 53, 10, -2 }, { -1345, 10, -3 }, { 11542, 10, -4 }, { -5314, 10, -4 }, { 732, 10, -4 }, { 15314, 10, -4 }, { -1935, 10, -4 }, { -2125, 10, -3 }, { 5311, 10, -4 }, { -11408, 10, -4 }, { 2184, 10, -4 }, { 23661, 10, -4 }, { 453, 10, -3 }, { 36196, 10, -4 }, { 38507, 10, -4 }, { 43203, 10, -4 }, { 2342, 10, -4 }, { -15486, 10, -4 }, { -3371, 10, -3 }, { -40547, 10, -4 }, { -36021, 10, -4 }, { -15084, 10, -4 }, { -8355, 10, -4 }, { -2686, 10, -4 }, { 407, 10, -3 }, { 14892, 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 "00413ACF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 815062, 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 { 50834, 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 18040157310638598217", "10554248 39 17969199218689583007", "10906281 52 17967544458105513949", "1200032 147 17895209770247693500", "12236239 1 17460023192965737234", "12390115 104 18341901775306016649", "12403259 415 17986953144728157650", "12422481 6 17459739333786364181", "12892183 10 14779532470495356502", "13944108 23 17765158271951298805", "14341114 328 17023177279689028842", "14347329 18 18410293597065724041", "14790565 3 18409731742529397069", "15238133 3 18335410288493811640", "15324884 4 17414717867582459818", "1601671 61 18333725836279034476", "1813 80 14403533635424540284", "20691028 202 18124593086244751513", "21033648 29 18059281184071276656", "21315764 119 18337124418937755742", "21585480 29 14129925685300396609", "23516275 100 17628604696314308313", "23559900 14 17987522675051173162", "23569914 152 16696690238125558349", "2748736 6 18263913372572474717", "2838139 119 18201425970327735301", "312425 54 12973877058287125693", "350125 39 18193833734778943050", "3918712 181 18339347596794889945", "4015057 19 15769495442696373707", "4058900 60 18187370895846975707", "5104073 3 18187360979294945331", "59682541 52 16988568961525050100", "636775 72 18270111443903638152", "7808743 9 18335417989090331839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53603, 10, -2 }, { 1584, 10, -2 }, { 39, 10, -1 }, { 208, 10, -2 }, { 87, 10, -1 }, { 3, 10, -2 }, { 45, 10, -2 }, { -1669, 10, -2 }, { -512, 10, -2 }, { 765, 10, -2 }, { 42, 10, -2 }, { -551, 10, -2 }, { -125, 10, -2 }, { -99, 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 { 1144374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 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 { 2, 146, 9, 29, 61, 132, 89, 97, 142, 134, 85, 82, 140, 28, 121, 68, 79, 114, 139, 119, 101, 141, 7, 123, 131, 96, 84, 122, 18, 127, 99, 93, 113, 81, 46, 55, 76, 64, 138, 32, 8, 34, 87, 70, 147, 16, 62, 110, 77, 107, 94, 120, 149, 129, 137, 92, 60, 45, 11, 125, 66, 106, 80, 15, 36, 115, 78, 54, 40, 63, 83, 150, 105, 109, 75, 53, 151, 133, 91, 47, 59, 152, 117, 20, 98, 135, 58, 74, 67, 73, 130, 25, 136, 65, 143, 52, 111, 88, 128, 48, 50, 144, 71, 108, 30, 14, 148, 37, 43, 26, 112, 19, 95, 35, 126, 145, 57, 39, 17, 44, 41, 100, 49, 6, 23, 51, 24, 118, 90, 124, 56, 72, 104, 102, 12, 38, 10, 27, 86, 69, 116, 33, 103, 1, 31, 22, 5, 42, 4, 3, 13, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.06", "11 -0.33", "12 -0.09", "13 0.6", "14 -0.14", "15 -0.18", "16 -0.24", "17 0.08", "18 -0.15", "19 0.18", "2 -0.36", "20 0.81", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "3 -0.43", "34 0.27", "35 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.56", "7 0.03", "8 0.14", "9 0.18" } }, { 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 { 86, 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 7 11 12 15 16 rings", "6 14 17 18 21 22 23 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }