PC-Compound ::= { id { id cid 44224009 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30 }, aid2 { 5, 5, 19, 29, 14, 8, 19, 43, 22, 29, 48, 29, 50, 10, 11, 12, 13, 14, 15, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 17, 40, 18, 41, 18, 42, 19, 21, 22, 23, 24, 26, 25, 28, 44, 27, 45, 27, 46, 30, 47, 49, 30, 51, 52 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, 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 }, conformers { { x { { 61134, 10, -4 }, { 63116, 10, -4 }, { 6705, 10, -4 }, { -16422, 10, -4 }, { 57913, 10, -4 }, { 2336, 10, -4 }, { -33053, 10, -4 }, { -1102, 10, -3 }, { 65831, 10, -4 }, { 51562, 10, -4 }, { 67068, 10, -4 }, { 72121, 10, -4 }, { 75323, 10, -4 }, { 48021, 10, -4 }, { 41699, 10, -4 }, { 34618, 10, -4 }, { 28297, 10, -4 }, { 24755, 10, -4 }, { 10473, 10, -4 }, { -57293, 10, -4 }, { -68818, 10, -4 }, { -4479, 10, -3 }, { -58613, 10, -4 }, { -67499, 10, -4 }, { -43664, 10, -4 }, { -81321, 10, -4 }, { -54997, 10, -4 }, { -71114, 10, -4 }, { -19922, 10, -4 }, { -82447, 10, -4 }, { 77562, 10, -4 }, { 618, 10, -2 }, { 63586, 10, -4 }, { 80258, 10, -4 }, { 76814, 10, -4 }, { 64817, 10, -4 }, { 84417, 10, -4 }, { 70403, 10, -4 }, { 78897, 10, -4 }, { 43558, 10, -4 }, { 31903, 10, -4 }, { 20889, 10, -4 }, { 5479, 10, -4 }, { -50209, 10, -4 }, { -76221, 10, -4 }, { -3449, 10, -3 }, { -90313, 10, -4 }, { -33858, 10, -4 }, { -54134, 10, -4 }, { -13836, 10, -4 }, { -72006, 10, -4 }, { -92177, 10, -4 } }, y { { 12784, 10, -4 }, { 24003, 10, -4 }, { 13207, 10, -4 }, { -13904, 10, -4 }, { 14868, 10, -4 }, { 1849, 10, -4 }, { 1436, 10, -4 }, { 5039, 10, -4 }, { -9473, 10, -4 }, { -5151, 10, -4 }, { -22865, 10, -4 }, { -1168, 10, -3 }, { 581, 10, -4 }, { 6591, 10, -4 }, { -13123, 10, -4 }, { 10361, 10, -4 }, { -9352, 10, -4 }, { 239, 10, -3 }, { 6401, 10, -4 }, { 2017, 10, -4 }, { -4106, 10, -4 }, { -4159, 10, -4 }, { 14137, 10, -4 }, { -16227, 10, -4 }, { -162, 10, -2 }, { 207, 10, -3 }, { -22222, 10, -4 }, { 20133, 10, -4 }, { -3517, 10, -4 }, { 14111, 10, -4 }, { -26035, 10, -4 }, { -31103, 10, -4 }, { -21922, 10, -4 }, { -19027, 10, -4 }, { -2782, 10, -4 }, { -15651, 10, -4 }, { -4467, 10, -4 }, { 4896, 10, -4 }, { 872, 10, -3 }, { -22388, 10, -4 }, { 19552, 10, -4 }, { -15958, 10, -4 }, { -335, 10, -3 }, { 19366, 10, -4 }, { -21112, 10, -4 }, { -21602, 10, -4 }, { -2457, 10, -4 }, { 10185, 10, -4 }, { -31598, 10, -4 }, { 1359, 10, -3 }, { 29508, 10, -4 }, { 18785, 10, -4 } }, z { { 21568, 10, -4 }, { 2803, 10, -4 }, { 9052, 10, -4 }, { 168, 10, -3 }, { 9632, 10, -4 }, { -10653, 10, -4 }, { -4697, 10, -4 }, { -10369, 10, -4 }, { -4086, 10, -4 }, { -3008, 10, -4 }, { -1197, 10, -3 }, { 10007, 10, -4 }, { -11384, 10, -4 }, { 3638, 10, -4 }, { -8819, 10, -4 }, { 4472, 10, -4 }, { -7984, 10, -4 }, { -1337, 10, -4 }, { -456, 10, -4 }, { -1159, 10, -4 }, { 4317, 10, -4 }, { 498, 10, -4 }, { -8131, 10, -4 }, { 11288, 10, -4 }, { 7454, 10, -4 }, { 2661, 10, -4 }, { 12839, 10, -4 }, { -9681, 10, -4 }, { -3879, 10, -4 }, { -4296, 10, -4 }, { -12594, 10, -4 }, { -7002, 10, -4 }, { -22326, 10, -4 }, { 9428, 10, -4 }, { 14242, 10, -4 }, { 1715, 10, -3 }, { -14878, 10, -4 }, { -20175, 10, -4 }, { -5068, 10, -4 }, { -14109, 10, -4 }, { 9624, 10, -4 }, { -12395, 10, -4 }, { -1877, 10, -3 }, { -12578, 10, -4 }, { 15582, 10, -4 }, { 9193, 10, -4 }, { 6785, 10, -4 }, { -974, 10, -3 }, { 18258, 10, -4 }, { -15034, 10, -4 }, { -15095, 10, -4 }, { -5506, 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 "02A2CE0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 121853, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62593, 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 18412543240552170505", "100830 39 18260267405079019509", "10299344 5 16805042913038798643", "10674148 151 17894348878460207586", "11315181 36 18273219690829608873", "11524674 6 18273496784581832903", "117089 54 17697893471339724502", "11719270 70 18343021077832506166", "13811026 1 18413387640271739337", "13885169 127 18260550005109678005", "14251764 18 15410894067550949643", "14294032 229 17023744490366313053", "14347424 109 17989485221781405410", "14856354 85 16370730353317995643", "14933364 13 18407479964016169669", "15183329 4 15791450443772087355", "15301273 46 18408041805699087268", "15352257 5 18186520990454301235", "15419008 47 18410569565979341749", "15419008 91 18262221292395917165", "15461852 350 18201997764341636151", "15510794 2 18410573998126322682", "1577012 14 17346592019445055364", "17093844 174 18186518822502781113", "19841028 212 18042120956781284034", "21267235 1 18060145311008042014", "21792934 111 18060128813622199704", "21792961 116 18202005378817472092", "220451 1 16588020212705305331", "22224240 67 15195563489921973230", "23081809 10 14620520008375869111", "23522609 53 16226630489126036645", "23559900 14 18408884066862734601", "3004659 81 17458069287039590990", "3383291 50 17604718905986139675", "397830 11 18339080513835667947", "4073 2 18114186375368033203", "444735 82 18261678185550151604", "5219985 9 15864069879703884533", "5758199 1 16588024615030992129", "58083652 198 17561362885341407624", "6009941 240 18334579032107222521", "9831232 110 18336273366535995278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57398, 10, -2 }, { 2932, 10, -2 }, { 206, 10, -2 }, { 123, 10, -2 }, { 965, 10, -2 }, { 16, 10, -2 }, { 25, 10, -2 }, { -91, 10, -2 }, { 105, 10, -2 }, { 6, 10, -1 }, { 26, 10, -2 }, { -14, 10, -1 }, { -1, 10, -2 }, { 365, 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 { 1245975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3128, 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, 35, 9, 30, 12, 37, 21, 31, 10, 27, 33, 26, 28, 34, 43, 32, 16, 44, 4, 40, 14, 36, 7, 29, 5, 39, 18, 13, 20, 3, 41, 2, 11, 22, 17, 8, 19, 15, 24, 45, 42, 25, 6, 38, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.52", "10 -0.14", "14 0.13", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.54", "2 -0.52", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.69", "3 -0.57", "30 -0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 0.91", "50 0.37", "51 0.15", "52 0.15", "6 -0.43", "7 -0.55", "8 -0.43", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "4 9 11 12 13 hydrophobe", "6 10 14 15 16 17 18 rings", "6 20 21 22 24 25 27 rings", "6 20 21 23 26 28 30 rings" } } }, count { heavy-atom 30, 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 6 } }