PC-Compounds ::= { { id { id cid 9833332 }, 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 }, element { i, i, 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, 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, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 34, 35, 35, 35 }, aid2 { 32, 33, 11, 16, 15, 27, 19, 25, 18, 25, 9, 13, 14, 15, 36, 37, 11, 12, 18, 17, 16, 21, 23, 38, 39, 24, 40, 41, 42, 43, 26, 25, 44, 45, 20, 22, 31, 46, 28, 29, 30, 47, 35, 48, 49, 50, 51, 52, 53, 54, 55, 34, 56, 32, 33, 32, 57, 33, 58, 34, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 31, bottom 22, below 46, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 30625, 10, -4 }, { 29286, 10, -4 }, { -33966, 10, -4 }, { 40486, 10, -4 }, { -63227, 10, -4 }, { -2218, 10, -3 }, { -52574, 10, -4 }, { 73017, 10, -4 }, { 63625, 10, -4 }, { -19917, 10, -4 }, { -32228, 10, -4 }, { -13577, 10, -4 }, { 85996, 10, -4 }, { 74635, 10, -4 }, { 49303, 10, -4 }, { -22622, 10, -4 }, { -43428, 10, -4 }, { -14899, 10, -4 }, { -73279, 10, -4 }, { -244, 10, -4 }, { -1214, 10, -4 }, { -78588, 10, -4 }, { 92326, 10, -4 }, { 83888, 10, -4 }, { -53383, 10, -4 }, { -20229, 10, -4 }, { 27099, 10, -4 }, { 6854, 10, -4 }, { 6328, 10, -4 }, { 1481, 10, -4 }, { -84411, 10, -4 }, { 20526, 10, -4 }, { 2, 10, 0 }, { -7872, 10, -4 }, { -67637, 10, -4 }, { 64541, 10, -4 }, { 65286, 10, -4 }, { 92829, 10, -4 }, { 84609, 10, -4 }, { 77886, 10, -4 }, { 6497, 10, -3 }, { 47534, 10, -4 }, { 47253, 10, -4 }, { -39723, 10, -4 }, { -48812, 10, -4 }, { -69078, 10, -4 }, { 6226, 10, -4 }, { -82966, 10, -4 }, { -86515, 10, -4 }, { 101554, 10, -4 }, { 95324, 10, -4 }, { 86105, 10, -4 }, { 83071, 10, -4 }, { 94409, 10, -4 }, { 81216, 10, -4 }, { -27534, 10, -4 }, { 163, 10, -3 }, { 687, 10, -4 }, { 10994, 10, -4 }, { -88656, 10, -4 }, { -92441, 10, -4 }, { -80575, 10, -4 }, { -5506, 10, -4 }, { -62886, 10, -4 }, { -71871, 10, -4 }, { -599, 10, -2 } }, y { { 3664, 10, -4 }, { 26346, 10, -4 }, { -23938, 10, -4 }, { 1704, 10, -3 }, { 914, 10, -3 }, { 16138, 10, -4 }, { -2218, 10, -4 }, { 1334, 10, -4 }, { 1164, 10, -3 }, { -7118, 10, -4 }, { -10464, 10, -4 }, { -19338, 10, -4 }, { 7217, 10, -4 }, { -8755, 10, -4 }, { 6725, 10, -4 }, { -2937, 10, -3 }, { -257, 10, -3 }, { 6248, 10, -4 }, { 1349, 10, -3 }, { 9111, 10, -4 }, { -23024, 10, -4 }, { 27136, 10, -4 }, { 13903, 10, -4 }, { -19931, 10, -4 }, { 1268, 10, -4 }, { -42975, 10, -4 }, { 14436, 10, -4 }, { 5956, 10, -4 }, { 14928, 10, -4 }, { -36636, 10, -4 }, { 3108, 10, -4 }, { 862, 10, -3 }, { 17591, 10, -4 }, { -46415, 10, -4 }, { 37711, 10, -4 }, { 20589, 10, -4 }, { 15066, 10, -4 }, { -129, 10, -4 }, { 14694, 10, -4 }, { -4694, 10, -4 }, { -13534, 10, -4 }, { -225, 10, -3 }, { 4115, 10, -4 }, { 6608, 10, -4 }, { -8354, 10, -4 }, { 14666, 10, -4 }, { -15693, 10, -4 }, { 26332, 10, -4 }, { 30459, 10, -4 }, { 18879, 10, -4 }, { 6842, 10, -4 }, { 21714, 10, -4 }, { -28378, 10, -4 }, { -16928, 10, -4 }, { -2364, 10, -3 }, { -50499, 10, -4 }, { 1467, 10, -4 }, { 17315, 10, -4 }, { -3962, 10, -3 }, { 1544, 10, -4 }, { 6151, 10, -4 }, { -6593, 10, -4 }, { -56897, 10, -4 }, { 3887, 10, -3 }, { 47385, 10, -4 }, { 35131, 10, -4 } }, z { { 30478, 10, -4 }, { -2616, 10, -3 }, { 6187, 10, -4 }, { 2722, 10, -4 }, { 6003, 10, -4 }, { -2327, 10, -4 }, { -11003, 10, -4 }, { -4408, 10, -4 }, { -24, 10, -3 }, { 109, 10, -3 }, { 6236, 10, -4 }, { -2387, 10, -4 }, { -7806, 10, -4 }, { 609, 10, -3 }, { -1617, 10, -4 }, { 939, 10, -4 }, { 11586, 10, -4 }, { -292, 10, -4 }, { -3211, 10, -4 }, { 511, 10, -4 }, { -7975, 10, -4 }, { 123, 10, -3 }, { 4279, 10, -4 }, { 1586, 10, -4 }, { 696, 10, -4 }, { -906, 10, -4 }, { 1998, 10, -4 }, { 12096, 10, -4 }, { -10331, 10, -4 }, { -9949, 10, -4 }, { -3608, 10, -4 }, { 12839, 10, -4 }, { -9587, 10, -4 }, { -6468, 10, -4 }, { 1711, 10, -4 }, { -6546, 10, -4 }, { 10058, 10, -4 }, { -12196, 10, -4 }, { -15724, 10, -4 }, { 15734, 10, -4 }, { 8041, 10, -4 }, { 4374, 10, -4 }, { -12066, 10, -4 }, { 16276, 10, -4 }, { 19179, 10, -4 }, { -13285, 10, -4 }, { -10897, 10, -4 }, { 11256, 10, -4 }, { -5572, 10, -4 }, { 1053, 10, -4 }, { 12072, 10, -4 }, { 8735, 10, -4 }, { 8519, 10, -4 }, { 1542, 10, -4 }, { -8371, 10, -4 }, { 1816, 10, -4 }, { 20517, 10, -4 }, { -19322, 10, -4 }, { -14282, 10, -4 }, { 637, 10, -3 }, { -10393, 10, -4 }, { -694, 10, -3 }, { -8121, 10, -4 }, { -8083, 10, -4 }, { 4594, 10, -4 }, { 901, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00960B7400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809722, 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 { 55924, 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 { "10674148 151 18113334237130305616", "11135926 11 16081634678499479832", "11331351 85 18040433326470017380", "11524674 6 17632297904231061854", "117089 54 17684660114296489146", "11796584 16 18200319943814956414", "12107183 9 18334016128976682276", "12144603 126 18040723602177205844", "12202916 173 17561366175423583892", "12643181 29 18341330089447429970", "14017579 104 18201423823119083576", "14117953 113 18408325484036557133", "14394314 77 18261671567321240508", "15064986 96 18336837420095538459", "15230672 131 18410290303358830674", "15320295 40 16056876914641181842", "15439362 3 18267869381233635619", "18603816 31 17846205705054924726", "19309040 13 16446473608704637454", "20554085 129 18060125545178208115", "21133665 82 18411421709244720766", "21781055 127 18270972254154700737", "23559900 14 18128249181017273032", "23569917 315 18339082696197214471", "249057 3 18334013930080280484", "335352 9 18410574011069136669", "3388396 114 18057309601959962105", "3633792 109 18201724998535201993", "4017518 198 18273217508005879318", "5265222 85 18340768255452211224", "59521270 166 18335139769989372012", "6371380 46 18202560691997326992", "6691757 9 18059587909466915939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70983, 10, -2 }, { 2423, 10, -2 }, { 453, 10, -2 }, { 171, 10, -2 }, { 1411, 10, -2 }, { 483, 10, -2 }, { -56, 10, -2 }, { -1424, 10, -2 }, { -78, 10, -2 }, { -481, 10, -2 }, { 187, 10, -2 }, { 21, 10, -1 }, { -77, 10, -2 }, { -124, 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 { 1453027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 8, 32, 16, 43, 27, 42, 40, 30, 54, 10, 37, 31, 44, 19, 34, 36, 3, 9, 29, 48, 47, 33, 24, 14, 23, 20, 38, 57, 55, 12, 17, 13, 45, 39, 25, 22, 50, 28, 53, 2, 11, 26, 15, 41, 4, 52, 5, 21, 46, 56, 35, 51, 7, 18, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 -0.09", "11 -0.04", "13 0.27", "14 0.27", "15 0.28", "16 0.14", "17 0.24", "18 0.57", "19 0.28", "2 -0.08", "20 0.09", "21 -0.15", "25 0.66", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "32 0.08", "33 0.08", "34 -0.15", "4 -0.36", "47 0.15", "5 -0.43", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "63 0.15", "7 -0.57", "8 -0.81", "9 0.27" } }, { 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 { 13, 10, 0 } }, { 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 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 3 10 11 12 16 rings", "6 12 16 21 26 30 34 rings", "6 20 27 28 29 32 33 rings" } } }, count { heavy-atom 35, 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 1 } } }