PC-Compounds ::= { { id { id cid 69762259 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 5, 6, 7, 15, 22, 49, 26, 27, 8, 32, 33, 9, 34, 35, 10, 12, 11, 36, 37, 13, 38, 39, 14, 15, 17, 18, 16, 40, 41, 42, 43, 19, 44, 19, 45, 20, 46, 21, 47, 48, 23, 50, 23, 51, 24, 27, 52, 25, 53, 26, 28, 29, 54, 30, 55, 31, 56, 31, 57, 58 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 7475, 10, -4 }, { 29905, 10, -4 }, { -5029, 10, -4 }, { -32882, 10, -4 }, { 2016, 10, -3 }, { 39529, 10, -4 }, { 3007, 10, -3 }, { 24802, 10, -4 }, { 34961, 10, -4 }, { 18954, 10, -4 }, { 15199, 10, -4 }, { 41555, 10, -4 }, { 4453, 10, -3 }, { 19323, 10, -4 }, { 6567, 10, -4 }, { 41926, 10, -4 }, { 16594, 10, -4 }, { 4929, 10, -4 }, { 30809, 10, -4 }, { 7718, 10, -4 }, { -3947, 10, -4 }, { -17881, 10, -4 }, { -2552, 10, -4 }, { -28397, 10, -4 }, { -41251, 10, -4 }, { -4307, 10, -3 }, { -20632, 10, -4 }, { -52111, 10, -4 }, { -5584, 10, -3 }, { -64774, 10, -4 }, { -66637, 10, -4 }, { 10264, 10, -4 }, { 18622, 10, -4 }, { 49469, 10, -4 }, { 40783, 10, -4 }, { 26262, 10, -4 }, { 3469, 10, -3 }, { 25053, 10, -4 }, { 33942, 10, -4 }, { 50272, 10, -4 }, { 54478, 10, -4 }, { 40861, 10, -4 }, { 45486, 10, -4 }, { 10764, 10, -4 }, { 50858, 10, -4 }, { 24544, 10, -4 }, { 3725, 10, -4 }, { 311, 10, -2 }, { -4023, 10, -4 }, { 88, 10, -2 }, { -1195, 10, -3 }, { -9466, 10, -4 }, { -26643, 10, -4 }, { -13301, 10, -4 }, { -50761, 10, -4 }, { -57563, 10, -4 }, { -73141, 10, -4 }, { -76485, 10, -4 } }, y { { -20045, 10, -4 }, { -1714, 10, -4 }, { -14665, 10, -4 }, { -12293, 10, -4 }, { 8998, 10, -4 }, { -2542, 10, -4 }, { -11217, 10, -4 }, { 20605, 10, -4 }, { -12561, 10, -4 }, { -19244, 10, -4 }, { 32248, 10, -4 }, { -12514, 10, -4 }, { -13475, 10, -4 }, { -28571, 10, -4 }, { -18118, 10, -4 }, { -21842, 10, -4 }, { 42434, 10, -4 }, { 32824, 10, -4 }, { -2987, 10, -3 }, { 53196, 10, -4 }, { 43583, 10, -4 }, { -12685, 10, -4 }, { 5377, 10, -3 }, { -9274, 10, -4 }, { -7351, 10, -4 }, { -8983, 10, -4 }, { -14063, 10, -4 }, { -3893, 10, -4 }, { -7068, 10, -4 }, { -2041, 10, -4 }, { -3629, 10, -4 }, { 5855, 10, -4 }, { 12592, 10, -4 }, { -5322, 10, -4 }, { 7313, 10, -4 }, { 17185, 10, -4 }, { 24081, 10, -4 }, { -9732, 10, -4 }, { -22524, 10, -4 }, { -6262, 10, -4 }, { -16652, 10, -4 }, { -2075, 10, -3 }, { -3791, 10, -4 }, { -34939, 10, -4 }, { -22834, 10, -4 }, { 42085, 10, -4 }, { 24931, 10, -4 }, { -37135, 10, -4 }, { -13316, 10, -4 }, { 61124, 10, -4 }, { 44025, 10, -4 }, { 62146, 10, -4 }, { -8093, 10, -4 }, { -16677, 10, -4 }, { -2622, 10, -4 }, { -8255, 10, -4 }, { 63, 10, -3 }, { -2201, 10, -4 } }, z { { -12453, 10, -4 }, { -5246, 10, -4 }, { 6729, 10, -4 }, { -17158, 10, -4 }, { -5241, 10, -4 }, { -16037, 10, -4 }, { 5207, 10, -4 }, { 3547, 10, -4 }, { -2659, 10, -3 }, { 7765, 10, -4 }, { 3536, 10, -4 }, { 13015, 10, -4 }, { -38395, 10, -4 }, { 18129, 10, -4 }, { -375, 10, -4 }, { 23381, 10, -4 }, { -589, 10, -3 }, { 12956, 10, -4 }, { 25938, 10, -4 }, { -5897, 10, -4 }, { 1295, 10, -3 }, { 1752, 10, -4 }, { 3524, 10, -4 }, { 10135, 10, -4 }, { 4892, 10, -4 }, { -9, 10, -1 }, { -11701, 10, -4 }, { 13114, 10, -4 }, { -14201, 10, -4 }, { 7644, 10, -4 }, { -6032, 10, -4 }, { -1879, 10, -4 }, { -15505, 10, -4 }, { -12336, 10, -4 }, { -20704, 10, -4 }, { 1388, 10, -3 }, { 265, 10, -4 }, { -30343, 10, -4 }, { -22127, 10, -4 }, { 11266, 10, -4 }, { -35116, 10, -4 }, { -45703, 10, -4 }, { -43407, 10, -4 }, { 20218, 10, -4 }, { 29479, 10, -4 }, { -13292, 10, -4 }, { 20331, 10, -4 }, { 34005, 10, -4 }, { 16768, 10, -4 }, { -13241, 10, -4 }, { 20279, 10, -4 }, { 3517, 10, -4 }, { 20813, 10, -4 }, { -19197, 10, -4 }, { 23833, 10, -4 }, { -24884, 10, -4 }, { 14027, 10, -4 }, { -10385, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04287CD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097107, 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 { 45703, 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 { "10006869 2 18268131211251838224", "10074138 170 17037216660111831442", "10675989 125 18263932201614420868", "10937287 8 17543905063186144089", "11421498 54 18262512573146552618", "11456790 92 17968373421981692321", "12160290 23 17839461085739265888", "12293681 160 18043274486100867260", "12788726 201 18264215716061371179", "13583140 156 18188205528573679467", "14028597 1 18114751439225832118", "14114206 34 18046099040671980244", "14400156 260 18265915578360980424", "151778 21 17901664092397449321", "15420108 30 17342072039171392992", "15475509 84 18190449463763688241", "17980427 23 17628603600906657290", "19301679 30 18048865304279820730", "21033648 29 17096064958167625431", "21344244 78 18118098334655287906", "21860390 5 18200598132345348052", "22122407 14 18410020910472874529", "23559900 14 17203615882540340367", "345986 75 17753303427785786762", "3552219 110 17750220432458956938", "376196 1 17622161686722884120", "4058900 60 17902234747168973169", "513532 50 18202281442146082022", "6086070 43 18337109076750538971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61715, 10, -2 }, { 1183, 10, -2 }, { 62, 10, -1 }, { 258, 10, -2 }, { 2109, 10, -2 }, { 1418, 10, -2 }, { 16, 10, -1 }, { -85, 10, -1 }, { 233, 10, -2 }, { -474, 10, -2 }, { -215, 10, -2 }, { -394, 10, -2 }, { -229, 10, -2 }, { -149, 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 { 1337933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 81, 69, 148, 112, 107, 20, 111, 74, 103, 58, 149, 47, 25, 41, 96, 139, 86, 79, 153, 87, 42, 89, 15, 151, 71, 97, 143, 138, 104, 8, 59, 62, 124, 133, 12, 38, 101, 14, 6, 9, 26, 61, 152, 39, 126, 40, 33, 131, 5, 115, 44, 37, 43, 64, 92, 127, 48, 77, 75, 60, 109, 36, 129, 125, 78, 113, 76, 140, 30, 105, 98, 70, 4, 134, 122, 56, 29, 13, 116, 21, 145, 146, 55, 118, 51, 2, 49, 95, 68, 94, 50, 100, 72, 19, 144, 80, 136, 120, 110, 85, 28, 150, 67, 27, 17, 23, 135, 10, 34, 54, 106, 108, 18, 82, 31, 142, 93, 52, 147, 114, 35, 73, 141, 57, 11, 3, 91, 65, 130, 7, 119, 32, 132, 66, 137, 84, 121, 83, 88, 123, 90, 53, 102, 46, 117, 128, 22, 45, 16, 99, 24, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.09", "11 -0.14", "12 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "26 0.31", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.55", "30 -0.15", "31 -0.15", "4 -0.62", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 0.37", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.37", "7 0.1", "8 0.14" } }, { 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 { 9, 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 { "9", "1 1 acceptor", "1 13 hydrophobe", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 11 17 18 20 21 23 rings", "6 25 26 28 29 30 31 rings", "6 4 22 24 25 26 27 rings", "6 7 10 12 14 16 19 rings" } } }, count { heavy-atom 31, 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 2 } } }