PC-Compounds ::= { { id { id cid 4513240 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 17, 19, 18, 20, 18, 22, 25, 21, 17, 19, 34, 9, 19, 35, 21, 39, 11, 12, 26, 27, 13, 28, 29, 14, 30, 31, 15, 16, 15, 32, 33, 17, 18, 36, 37, 38, 22, 23, 24, 40, 25, 41, 42 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 10056, 10, -4 }, { -1536, 10, -3 }, { 25406, 10, -4 }, { 46452, 10, -4 }, { -54139, 10, -4 }, { -26079, 10, -4 }, { 6482, 10, -4 }, { -13897, 10, -4 }, { -27626, 10, -4 }, { 47663, 10, -4 }, { 46632, 10, -4 }, { 41996, 10, -4 }, { 33201, 10, -4 }, { 27109, 10, -4 }, { 24546, 10, -4 }, { 27711, 10, -4 }, { 15182, 10, -4 }, { 34162, 10, -4 }, { -7479, 10, -4 }, { 31152, 10, -4 }, { -33087, 10, -4 }, { -47768, 10, -4 }, { -55982, 10, -4 }, { -68997, 10, -4 }, { -67338, 10, -4 }, { 42142, 10, -4 }, { 58141, 10, -4 }, { 54306, 10, -4 }, { 48685, 10, -4 }, { 433, 10, -2 }, { 47701, 10, -4 }, { 21137, 10, -4 }, { 24067, 10, -4 }, { 10685, 10, -4 }, { -8941, 10, -4 }, { 23004, 10, -4 }, { 36886, 10, -4 }, { 37489, 10, -4 }, { -33141, 10, -4 }, { -53303, 10, -4 }, { -78409, 10, -4 }, { -74172, 10, -4 } }, y { { 10138, 10, -4 }, { -30438, 10, -4 }, { -27054, 10, -4 }, { -18965, 10, -4 }, { -2601, 10, -4 }, { 12723, 10, -4 }, { -15799, 10, -4 }, { -3825, 10, -4 }, { -306, 10, -3 }, { 2672, 10, -3 }, { 11601, 10, -4 }, { 34842, 10, -4 }, { 779, 10, -3 }, { 31832, 10, -4 }, { 17104, 10, -4 }, { -5371, 10, -4 }, { -552, 10, -3 }, { -17351, 10, -4 }, { -15797, 10, -4 }, { -39233, 10, -4 }, { 5657, 10, -4 }, { 5711, 10, -4 }, { 12888, 10, -4 }, { 8719, 10, -4 }, { -711, 10, -4 }, { 29292, 10, -4 }, { 29429, 10, -4 }, { 8632, 10, -4 }, { 6278, 10, -4 }, { 45559, 10, -4 }, { 32467, 10, -4 }, { 36843, 10, -4 }, { 35905, 10, -4 }, { -2506, 10, -3 }, { 4806, 10, -4 }, { -45849, 10, -4 }, { -44129, 10, -4 }, { -37203, 10, -4 }, { -8973, 10, -4 }, { 20214, 10, -4 }, { 12156, 10, -4 }, { -6683, 10, -4 } }, z { { -10893, 10, -4 }, { -12475, 10, -4 }, { 8659, 10, -4 }, { 4508, 10, -4 }, { -4299, 10, -4 }, { 105, 10, -2 }, { -8684, 10, -4 }, { -7256, 10, -4 }, { -6101, 10, -4 }, { 8092, 10, -4 }, { 5537, 10, -4 }, { -3646, 10, -4 }, { 123, 10, -4 }, { -6005, 10, -4 }, { -5294, 10, -4 }, { -479, 10, -4 }, { -6221, 10, -4 }, { 4287, 10, -4 }, { -9542, 10, -4 }, { 13532, 10, -4 }, { 3228, 10, -4 }, { 4017, 10, -4 }, { 11882, 10, -4 }, { 8203, 10, -4 }, { -1672, 10, -4 }, { 17223, 10, -4 }, { 9812, 10, -4 }, { -1718, 10, -4 }, { 14893, 10, -4 }, { -1766, 10, -4 }, { -12719, 10, -4 }, { 1715, 10, -4 }, { -15713, 10, -4 }, { -8442, 10, -4 }, { -5397, 10, -4 }, { 16584, 10, -4 }, { 5605, 10, -4 }, { 22215, 10, -4 }, { -12234, 10, -4 }, { 19357, 10, -4 }, { 12244, 10, -4 }, { -7531, 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 "0044DDD800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540793, 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 { 52353, 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 { "10411042 1 17976537218245364274", "10439779 11 17549826586036780161", "114674 6 17822010865744156698", "12107183 9 18341608179526031954", "12166972 35 18058734585063820682", "12553582 1 18192131721704273150", "12616971 3 18272086072650166863", "12788726 201 17346329184605603097", "13140716 1 18335698394942406878", "13533116 47 18260834752577291683", "13540713 5 18198608003556914614", "13583140 156 18188221969518201275", "13785724 45 17909273476996683398", "13878862 14 18265030506150295333", "13911852 28 17827915122763270475", "14341114 328 17846783997063848293", "14739800 52 17774147024469482912", "14790565 3 18045222897947074556", "14849402 71 18407762530357555192", "15142526 21 18122621918934232592", "15475509 35 16805593716956622170", "15475509 8 17986689086450507094", "20157964 124 18408603673753409281", "20511986 3 18201988963262971781", "20715895 44 18054228731365077297", "21033648 144 18334851749571880999", "21344244 78 18268976623301482912", "21421861 104 18261943094937279792", "21859007 373 17386834033838038229", "23558518 356 17619907696080167797", "23598288 3 17915453003223097999", "23845131 108 18116432724926352546", "245318 6 18118419559792082821", "25147074 1 18201142351967587919", "283562 15 17617368923921699422", "3004659 81 18131076995599912521", "3178227 256 18187359935971027568", "34797466 226 13973675144965883665", "3680242 22 18343029856887707313", "38570 142 18265633133254105604", "4073 2 18189059844928863195", "4340502 62 17968098655189698075", "474 4 18336263552234490848", "5104073 3 18335414720415056867", "513532 50 17917726698901007228", "67856867 119 18411982434430949729", "86090 222 16661786366372489075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48377, 10, -2 }, { 1481, 10, -2 }, { 409, 10, -2 }, { 117, 10, -2 }, { 255, 10, -1 }, { 178, 10, -2 }, { 4, 10, -2 }, { -759, 10, -2 }, { 471, 10, -2 }, { -69, 10, -1 }, { 5, 10, -1 }, { 1, 10, -1 }, { 4, 10, -1 }, { -236, 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 { 1012407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2764, 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 { 3, 10, 116, 64, 11, 23, 66, 31, 95, 89, 67, 127, 121, 117, 75, 101, 97, 28, 60, 63, 15, 99, 71, 73, 58, 20, 29, 126, 61, 41, 57, 92, 25, 68, 129, 52, 115, 130, 26, 91, 88, 36, 102, 6, 50, 17, 72, 110, 65, 81, 124, 112, 48, 49, 125, 90, 134, 87, 80, 55, 38, 9, 22, 46, 100, 122, 37, 105, 82, 78, 98, 39, 123, 47, 107, 13, 30, 33, 113, 131, 77, 120, 108, 84, 86, 74, 132, 114, 106, 104, 118, 51, 79, 103, 85, 40, 34, 70, 56, 45, 96, 133, 42, 54, 24, 21, 2, 111, 76, 19, 14, 93, 119, 43, 69, 18, 83, 32, 44, 109, 94, 35, 27, 62, 8, 59, 53, 7, 12, 5, 16, 4, 128, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "11 0.18", "13 -0.18", "14 0.18", "15 -0.14", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.71", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.43", "34 0.37", "35 0.37", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.43", "9 -0.43" } }, { 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 { 88, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 13 15 16 17 rings", "5 5 22 23 24 25 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 25, 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 14 } } }