PC-Compound ::= { id { id cid 67196307 }, 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, 67 }, element { f, f, o, o, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 35, 36 }, aid2 { 33, 34, 11, 45, 13, 47, 20, 9, 12, 14, 14, 19, 17, 20, 25, 10, 13, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 15, 16, 46, 17, 21, 19, 20, 22, 23, 24, 48, 26, 27, 28, 29, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 31, 32, 58, 34, 59, 33, 60, 35, 61, 62, 63, 64, 35, 65, 36, 36, 66, 67 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 10, below 40, 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, 67 }, conformers { { x { { -62876, 10, -4 }, { -47916, 10, -4 }, { 63672, 10, -4 }, { 499, 10, -2 }, { -6921, 10, -4 }, { 46113, 10, -4 }, { 29376, 10, -4 }, { -7569, 10, -4 }, { 57526, 10, -4 }, { 69777, 10, -4 }, { 64443, 10, -4 }, { 50338, 10, -4 }, { 58344, 10, -4 }, { 32782, 10, -4 }, { 23684, 10, -4 }, { 10226, 10, -4 }, { 6332, 10, -4 }, { -28243, 10, -4 }, { 16205, 10, -4 }, { -13328, 10, -4 }, { 515, 10, -4 }, { -37939, 10, -4 }, { -32064, 10, -4 }, { -2938, 10, -3 }, { -14865, 10, -4 }, { -551, 10, -3 }, { -2775, 10, -4 }, { -3853, 10, -3 }, { -46163, 10, -4 }, { -14826, 10, -4 }, { -2234, 10, -4 }, { -12091, 10, -4 }, { -54976, 10, -4 }, { -47345, 10, -4 }, { -18117, 10, -4 }, { -55568, 10, -4 }, { 56989, 10, -4 }, { 78, 10, -1 }, { 73278, 10, -4 }, { 70639, 10, -4 }, { 50563, 10, -4 }, { 43797, 10, -4 }, { 55254, 10, -4 }, { 68524, 10, -4 }, { 59862, 10, -4 }, { 26732, 10, -4 }, { 50619, 10, -4 }, { 13855, 10, -4 }, { -26254, 10, -4 }, { -42674, 10, -4 }, { -30142, 10, -4 }, { -21241, 10, -4 }, { -2929, 10, -3 }, { -38775, 10, -4 }, { -20202, 10, -4 }, { -7761, 10, -4 }, { -21727, 10, -4 }, { 1931, 10, -4 }, { -32103, 10, -4 }, { -46141, 10, -4 }, { -19634, 10, -4 }, { -7812, 10, -4 }, { -4852, 10, -4 }, { 8402, 10, -4 }, { -14629, 10, -4 }, { -25373, 10, -4 }, { -62426, 10, -4 } }, y { { 605, 10, -4 }, { 17936, 10, -4 }, { 5481, 10, -4 }, { -23191, 10, -4 }, { -22249, 10, -4 }, { 1758, 10, -4 }, { -14734, 10, -4 }, { -12009, 10, -4 }, { -7188, 10, -4 }, { 1548, 10, -4 }, { 11498, 10, -4 }, { 14428, 10, -4 }, { -11916, 10, -4 }, { -1654, 10, -4 }, { 8696, 10, -4 }, { 5411, 10, -4 }, { -7935, 10, -4 }, { -23784, 10, -4 }, { -1754, 10, -3 }, { -19284, 10, -4 }, { 16069, 10, -4 }, { -11978, 10, -4 }, { -30677, 10, -4 }, { -34819, 10, -4 }, { -8324, 10, -4 }, { 21966, 10, -4 }, { 20409, 10, -4 }, { -2191, 10, -4 }, { -11033, 10, -4 }, { 32203, 10, -4 }, { 17575, 10, -4 }, { 30647, 10, -4 }, { -301, 10, -4 }, { 8542, 10, -4 }, { 36544, 10, -4 }, { 9486, 10, -4 }, { -15666, 10, -4 }, { -4548, 10, -4 }, { 693, 10, -3 }, { 2048, 10, -3 }, { 22242, 10, -4 }, { 17469, 10, -4 }, { -4124, 10, -4 }, { -15111, 10, -4 }, { 12053, 10, -4 }, { 19112, 10, -4 }, { -26015, 10, -4 }, { -2814, 10, -3 }, { -39871, 10, -4 }, { -33465, 10, -4 }, { -24398, 10, -4 }, { -42093, 10, -4 }, { -31703, 10, -4 }, { -40374, 10, -4 }, { -16641, 10, -4 }, { -5305, 10, -4 }, { -117, 10, -4 }, { 1607, 10, -3 }, { -2573, 10, -4 }, { -18414, 10, -4 }, { 36902, 10, -4 }, { 2333, 10, -3 }, { 7056, 10, -4 }, { 19041, 10, -4 }, { 34048, 10, -4 }, { 44512, 10, -4 }, { 17843, 10, -4 } }, z { { 19835, 10, -4 }, { -21621, 10, -4 }, { -23982, 10, -4 }, { 18499, 10, -4 }, { -16067, 10, -4 }, { -3, 10, -4 }, { 848, 10, -4 }, { 4728, 10, -4 }, { 2415, 10, -4 }, { -943, 10, -4 }, { -11108, 10, -4 }, { -6057, 10, -4 }, { 16894, 10, -4 }, { 1171, 10, -4 }, { 2621, 10, -4 }, { 3815, 10, -4 }, { 3528, 10, -4 }, { -4924, 10, -4 }, { 2037, 10, -4 }, { -5884, 10, -4 }, { 5343, 10, -4 }, { -3478, 10, -4 }, { -18337, 10, -4 }, { 5868, 10, -4 }, { 16934, 10, -4 }, { -5769, 10, -4 }, { 18185, 10, -4 }, { -13398, 10, -4 }, { 775, 10, -3 }, { -4039, 10, -4 }, { -19681, 10, -4 }, { 19914, 10, -4 }, { 9057, 10, -4 }, { -12091, 10, -4 }, { 8803, 10, -4 }, { -863, 10, -4 }, { -4533, 10, -4 }, { -482, 10, -3 }, { 7954, 10, -4 }, { -11866, 10, -4 }, { 1623, 10, -4 }, { -14309, 10, -4 }, { 23942, 10, -4 }, { 1936, 10, -3 }, { -30052, 10, -4 }, { 3026, 10, -4 }, { 27775, 10, -4 }, { 1845, 10, -4 }, { -19808, 10, -4 }, { -18535, 10, -4 }, { -27112, 10, -4 }, { 4742, 10, -4 }, { 16268, 10, -4 }, { 4642, 10, -4 }, { 21267, 10, -4 }, { 24689, 10, -4 }, { 14823, 10, -4 }, { 26976, 10, -4 }, { -22144, 10, -4 }, { 15687, 10, -4 }, { -12578, 10, -4 }, { -27154, 10, -4 }, { -2117, 10, -3 }, { -2182, 10, -3 }, { 29911, 10, -4 }, { 10151, 10, -4 }, { 155, 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 "0401559300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1541146, 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 { 55821, 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 { "10165383 225 18408041802411603843", "10290309 65 18335985260082429759", "10906281 52 18271255936406796091", "11505856 67 17559140729815071096", "12156800 1 16403718785948382797", "12788726 201 18341891853372387778", "13782708 43 13840528646044137904", "14068700 675 18340485664201092308", "14294032 229 18269289971268030536", "14840074 17 18411992363757060722", "14856354 85 18342459283056047679", "14932701 244 15430027756086518237", "14955137 171 18125170573954821811", "15183329 4 18342453759532984118", "15276724 80 18409730668587178076", "15328829 1 18114477712122230212", "15685185 35 17317065837974166068", "18603816 31 15626219087861544244", "19958102 18 18271248210171834366", "21236236 1 18342460287920372744", "21304303 64 17168431574696137084", "21792964 463 17313403205538019468", "21814621 53 16733259041271397170", "23559900 14 17703225234511577728", "25147074 1 18261675875289372850", "2818148 4 17754469168394374087", "350125 39 18411698794938798416", "504579 68 18113913645941327606", "6009941 240 17385443211568220763", "7226269 152 18412260627567356123", "7237137 82 18409166623670070124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69376, 10, -2 }, { 1502, 10, -2 }, { 375, 10, -2 }, { 189, 10, -2 }, { 1749, 10, -2 }, { 69, 10, -2 }, { -19, 10, -2 }, { -196, 10, -2 }, { -136, 10, -2 }, { -333, 10, -2 }, { 31, 10, -2 }, { -26, 10, -2 }, { 3, 10, -1 }, { -153, 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 { 1503976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3825, 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, 69, 13, 19, 73, 92, 60, 24, 59, 71, 58, 54, 83, 101, 105, 77, 56, 74, 91, 88, 68, 27, 67, 40, 102, 39, 76, 47, 46, 65, 18, 78, 15, 95, 66, 81, 86, 16, 34, 32, 42, 41, 37, 80, 51, 2, 48, 96, 94, 21, 64, 90, 25, 104, 3, 100, 38, 52, 93, 11, 55, 89, 75, 70, 62, 26, 87, 84, 35, 106, 12, 61, 82, 6, 72, 99, 97, 29, 50, 43, 9, 31, 57, 98, 103, 8, 17, 49, 85, 20, 63, 30, 53, 33, 14, 79, 7, 28, 45, 22, 5, 36, 44, 10, 4, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "42", "1 -0.19", "11 0.28", "12 0.37", "13 0.28", "14 0.41", "15 -0.15", "17 0.12", "18 0.2", "19 0.16", "2 -0.19", "20 0.57", "22 -0.14", "25 0.3", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.14", "32 -0.15", "33 0.19", "34 0.19", "35 -0.15", "36 -0.15", "4 -0.68", "45 0.4", "46 0.15", "47 0.4", "48 0.15", "5 -0.57", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.62", "8 -0.48", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "3 18 23 24 hydrophobe", "3 6 7 14 cation", "5 6 9 10 11 12 rings", "6 21 26 27 30 32 35 rings", "6 22 28 29 33 34 36 rings", "6 7 14 15 16 17 19 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }