PC-Compounds ::= { { id { id cid 122553 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 20, 13, 45, 5, 6, 9, 7, 8, 10, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 15, 42, 16, 17, 18, 19, 21, 43, 22, 44, 24, 46, 25, 47, 48, 49, 50, 23, 51, 23, 52, 53, 26, 54, 26, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 14, below 41, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 42, 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, 54, 55, 56 }, conformers { { x { { -37728, 10, -4 }, { 44884, 10, -4 }, { 13458, 10, -4 }, { -15103, 10, -4 }, { 4054, 10, -4 }, { 7233, 10, -4 }, { -8883, 10, -4 }, { -5699, 10, -4 }, { 25775, 10, -4 }, { -27429, 10, -4 }, { 35905, 10, -4 }, { -34467, 10, -4 }, { 39619, 10, -4 }, { -47254, 10, -4 }, { 49888, 10, -4 }, { -46807, 10, -4 }, { -59127, 10, -4 }, { 45644, 10, -4 }, { 63346, 10, -4 }, { -43808, 10, -4 }, { -58595, 10, -4 }, { -70914, 10, -4 }, { -70648, 10, -4 }, { 55122, 10, -4 }, { 72823, 10, -4 }, { 68711, 10, -4 }, { 1707, 10, -4 }, { 8572, 10, -4 }, { 1368, 10, -3 }, { 5114, 10, -4 }, { -6736, 10, -4 }, { -15749, 10, -4 }, { -9674, 10, -4 }, { -3384, 10, -4 }, { 23816, 10, -4 }, { 30096, 10, -4 }, { -25464, 10, -4 }, { -34142, 10, -4 }, { 3278, 10, -3 }, { 4499, 10, -3 }, { -28143, 10, -4 }, { 3076, 10, -3 }, { -37465, 10, -4 }, { -59601, 10, -4 }, { 3741, 10, -3 }, { 35084, 10, -4 }, { 66824, 10, -4 }, { -39029, 10, -4 }, { -42373, 10, -4 }, { -546, 10, -2 }, { -58386, 10, -4 }, { -80287, 10, -4 }, { -79823, 10, -4 }, { 51922, 10, -4 }, { 83407, 10, -4 }, { 76091, 10, -4 } }, y { { -8139, 10, -4 }, { -12881, 10, -4 }, { -18302, 10, -4 }, { -13841, 10, -4 }, { -28669, 10, -4 }, { -9739, 10, -4 }, { -22398, 10, -4 }, { -3467, 10, -4 }, { -243, 10, -2 }, { -7853, 10, -4 }, { -13392, 10, -4 }, { 263, 10, -4 }, { -4575, 10, -4 }, { 6533, 10, -4 }, { 6062, 10, -4 }, { 19174, 10, -4 }, { -506, 10, -4 }, { 18525, 10, -4 }, { 3144, 10, -4 }, { -747, 10, -4 }, { 24955, 10, -4 }, { 5275, 10, -4 }, { 18006, 10, -4 }, { 28345, 10, -4 }, { 12964, 10, -4 }, { 25565, 10, -4 }, { -3559, 10, -3 }, { -34571, 10, -4 }, { -133, 10, -3 }, { -15408, 10, -4 }, { -16691, 10, -4 }, { -30498, 10, -4 }, { 236, 10, -3 }, { 351, 10, -3 }, { -30382, 10, -4 }, { -31059, 10, -4 }, { -1552, 10, -4 }, { -15921, 10, -4 }, { -7315, 10, -4 }, { -18569, 10, -4 }, { 8461, 10, -4 }, { 39, 10, -3 }, { 24653, 10, -4 }, { -1059, 10, -3 }, { -17456, 10, -4 }, { 20769, 10, -4 }, { -6628, 10, -4 }, { 8991, 10, -4 }, { -6498, 10, -4 }, { 415, 10, -4 }, { 34862, 10, -4 }, { -171, 10, -4 }, { 22497, 10, -4 }, { 38152, 10, -4 }, { 10791, 10, -4 }, { 33207, 10, -4 } }, z { { 1587, 10, -3 }, { -15318, 10, -4 }, { -1499, 10, -4 }, { -1059, 10, -4 }, { -593, 10, -3 }, { 8672, 10, -4 }, { -11238, 10, -4 }, { 3352, 10, -4 }, { 3596, 10, -4 }, { -6139, 10, -4 }, { 7084, 10, -4 }, { 4806, 10, -4 }, { -495, 10, -3 }, { -299, 10, -4 }, { -1832, 10, -4 }, { -5922, 10, -4 }, { 757, 10, -4 }, { 2478, 10, -4 }, { -3337, 10, -4 }, { 26348, 10, -4 }, { -10633, 10, -4 }, { -3955, 10, -4 }, { -9649, 10, -4 }, { 5359, 10, -4 }, { -455, 10, -4 }, { 3892, 10, -4 }, { 2271, 10, -4 }, { -13995, 10, -4 }, { 11394, 10, -4 }, { 1784, 10, -3 }, { -20376, 10, -4 }, { -13985, 10, -4 }, { 11705, 10, -4 }, { -481, 10, -3 }, { 12525, 10, -4 }, { -3879, 10, -4 }, { -14917, 10, -4 }, { -9374, 10, -4 }, { 15642, 10, -4 }, { 10486, 10, -4 }, { 8383, 10, -4 }, { -9093, 10, -4 }, { -6757, 10, -4 }, { 4767, 10, -4 }, { -19526, 10, -4 }, { 3675, 10, -4 }, { -6551, 10, -4 }, { 27887, 10, -4 }, { 35557, 10, -4 }, { 25185, 10, -4 }, { -15078, 10, -4 }, { -3276, 10, -4 }, { -13338, 10, -4 }, { 8754, 10, -4 }, { -1558, 10, -4 }, { 6147, 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 "0001DEB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753861, 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 { 40598, 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 18186803595112366699", "10006869 2 18262507097010027772", "10673678 19 18341895177503254670", "10835480 77 18334292025165473421", "11991303 11 17632567267426560623", "12403259 118 17749399212129238471", "12592606 108 8358253736186662897", "12760667 363 7925916967513910931", "12838862 33 18341878715653556600", "13540713 5 18267561633610705454", "1361 4 10735285759010908053", "13668630 136 11167941363746811549", "13673619 4 11815891267525827707", "13690498 29 17272841259110629895", "13911987 19 17917709081271848431", "14123256 34 9079121068247391696", "14211702 104 8214152884067926592", "14556957 393 17275109388622076481", "14565420 104 18040429984721313762", "14739800 52 17896027776475266161", "14767858 380 17203610380380531627", "14931854 50 17918000477470519632", "15183329 4 17704357679880117856", "15419008 145 18042389250355234464", "15961568 22 18187643570726042269", "18335252 114 18342453712915799054", "18643901 69 12607402196624391497", "19427546 20 18129375072218448463", "20058555 10 18336824204439009477", "20281389 69 18408040710714496106", "20554085 129 16950276296388310329", "20715895 44 18412261757803332712", "21033648 29 17821737130013585338", "21033650 10 14764360314413824875", "21150785 3 17704070707387212703", "21298829 104 18411420600705639781", "21344244 181 11815603212321863837", "21585482 111 18188767241080927116", "21585483 110 18412539916253375369", "22122407 14 18265619792642241225", "23569914 2 17318684142115963005", "270888 7 18410852200923171982", "2748736 6 18411409622863799876", "2838139 119 18412257372414643124", "312425 54 16298385747225057314", "3472631 163 18271807947484495358", "34797466 226 18130793330543270215", "3627633 1 17618781796432664982", "3680242 22 11602832284739809585", "392239 28 15285358444125395158", "5080951 261 16515961575850830403", "5104073 3 17458062638235278731", "5718773 13 9583530815119553836", "6712543 237 16008740321104327120", "6898599 12 17916580002588372454", "7970288 3 9223237351508532380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 2199, 10, -2 }, { 31, 10, -1 }, { 131, 10, -2 }, { 174, 10, -2 }, { 26, 10, -2 }, { 65, 10, -2 }, { 1959, 10, -2 }, { -183, 10, -2 }, { 247, 10, -2 }, { -54, 10, -2 }, { -159, 10, -2 }, { -2, 10, -1 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1073088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2904, 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 { 1, 108, 32, 86, 38, 79, 6, 18, 89, 68, 48, 88, 95, 11, 102, 85, 43, 110, 97, 92, 22, 30, 16, 29, 34, 4, 64, 14, 25, 13, 90, 3, 94, 93, 70, 98, 99, 39, 74, 101, 37, 104, 60, 82, 103, 71, 33, 17, 69, 58, 63, 42, 67, 5, 81, 111, 80, 62, 87, 41, 65, 112, 83, 35, 109, 12, 75, 27, 31, 72, 59, 46, 61, 77, 28, 84, 55, 47, 52, 2, 10, 54, 20, 23, 19, 66, 73, 24, 7, 8, 40, 9, 96, 107, 45, 49, 76, 100, 56, 21, 26, 44, 78, 91, 50, 53, 15, 105, 106, 51, 36, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.56", "10 0.27", "12 0.42", "13 0.42", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "4 -0.81", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "5 0.27", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.27", "7 0.27", "8 0.27", "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 { 92, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "6 14 16 17 21 22 23 rings", "6 15 18 19 24 25 26 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }