PC-Compounds ::= { { id { id cid 46395246 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 10, 24, 31, 32, 7, 8, 10, 11, 12, 24, 25, 50, 9, 33, 34, 11, 14, 16, 35, 36, 12, 15, 13, 17, 18, 19, 37, 20, 38, 39, 40, 41, 22, 42, 23, 43, 20, 44, 45, 22, 23, 24, 46, 47, 26, 48, 49, 27, 28, 29, 51, 30, 52, 31, 53, 31, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -23671, 10, -4 }, { 32063, 10, -4 }, { 82125, 10, -4 }, { -45777, 10, -4 }, { -36745, 10, -4 }, { 34781, 10, -4 }, { -50463, 10, -4 }, { -55088, 10, -4 }, { -57434, 10, -4 }, { -32281, 10, -4 }, { -50306, 10, -4 }, { -28129, 10, -4 }, { -13807, 10, -4 }, { -68822, 10, -4 }, { -59261, 10, -4 }, { -48307, 10, -4 }, { -4585, 10, -4 }, { -9541, 10, -4 }, { -77645, 10, -4 }, { -7287, 10, -3 }, { 13165, 10, -4 }, { 89, 10, -2 }, { 3945, 10, -4 }, { 27222, 10, -4 }, { 48794, 10, -4 }, { 57651, 10, -4 }, { 59373, 10, -4 }, { 64155, 10, -4 }, { 676, 10, -2 }, { 72382, 10, -4 }, { 74105, 10, -4 }, { 88471, 10, -4 }, { -41897, 10, -4 }, { -56971, 10, -4 }, { -60835, 10, -4 }, { -66367, 10, -4 }, { -73098, 10, -4 }, { -55618, 10, -4 }, { -53437, 10, -4 }, { -39175, 10, -4 }, { -45514, 10, -4 }, { -7775, 10, -4 }, { -16621, 10, -4 }, { -8824, 10, -3 }, { -79708, 10, -4 }, { 15774, 10, -4 }, { 7056, 10, -4 }, { 5085, 10, -3 }, { 50748, 10, -4 }, { 30358, 10, -4 }, { 54353, 10, -4 }, { 62884, 10, -4 }, { 68901, 10, -4 }, { 77125, 10, -4 }, { 81143, 10, -4 }, { 95386, 10, -4 }, { 94458, 10, -4 } }, y { { 19746, 10, -4 }, { -17623, 10, -4 }, { 23949, 10, -4 }, { 13388, 10, -4 }, { -13016, 10, -4 }, { -18157, 10, -4 }, { 27034, 10, -4 }, { 2646, 10, -4 }, { 32762, 10, -4 }, { 11119, 10, -4 }, { -10301, 10, -4 }, { -3354, 10, -4 }, { -6702, 10, -4 }, { 4581, 10, -4 }, { -21093, 10, -4 }, { 33444, 10, -4 }, { -3281, 10, -4 }, { -13281, 10, -4 }, { -6236, 10, -4 }, { -19081, 10, -4 }, { -13023, 10, -4 }, { -6442, 10, -4 }, { -16443, 10, -4 }, { -16325, 10, -4 }, { -21696, 10, -4 }, { -9572, 10, -4 }, { -2083, 10, -4 }, { -5797, 10, -4 }, { 9179, 10, -4 }, { 5466, 10, -4 }, { 12954, 10, -4 }, { 27238, 10, -4 }, { 3342, 10, -3 }, { 27368, 10, -4 }, { 42913, 10, -4 }, { 27068, 10, -4 }, { 14346, 10, -4 }, { -31191, 10, -4 }, { 38514, 10, -4 }, { 39055, 10, -4 }, { 23465, 10, -4 }, { 1857, 10, -4 }, { -15983, 10, -4 }, { -4611, 10, -4 }, { -27514, 10, -4 }, { -3319, 10, -4 }, { -21606, 10, -4 }, { -28129, 10, -4 }, { -27678, 10, -4 }, { -17523, 10, -4 }, { -4927, 10, -4 }, { -11536, 10, -4 }, { 14975, 10, -4 }, { 7834, 10, -4 }, { 29723, 10, -4 }, { 19367, 10, -4 }, { 36239, 10, -4 } }, z { { -291, 10, -4 }, { 18216, 10, -4 }, { -4336, 10, -4 }, { -4121, 10, -4 }, { 89, 10, -4 }, { -4806, 10, -4 }, { -6252, 10, -4 }, { -4258, 10, -4 }, { 603, 10, -3 }, { -1548, 10, -4 }, { -1957, 10, -4 }, { 84, 10, -4 }, { 1832, 10, -4 }, { -6464, 10, -4 }, { -1859, 10, -4 }, { 18192, 10, -4 }, { -806, 10, -3 }, { 13368, 10, -4 }, { -635, 10, -3 }, { -4035, 10, -4 }, { 512, 10, -3 }, { -6417, 10, -4 }, { 15012, 10, -4 }, { 6831, 10, -4 }, { -476, 10, -3 }, { -4652, 10, -4 }, { -16293, 10, -4 }, { 7096, 10, -4 }, { -16188, 10, -4 }, { 7201, 10, -4 }, { -444, 10, -3 }, { 8014, 10, -4 }, { -8741, 10, -4 }, { -15063, 10, -4 }, { 3653, 10, -4 }, { 8749, 10, -4 }, { -8482, 10, -4 }, { -105, 10, -4 }, { 2643, 10, -3 }, { 15972, 10, -4 }, { 21703, 10, -4 }, { -17092, 10, -4 }, { 21161, 10, -4 }, { -8103, 10, -4 }, { -3953, 10, -4 }, { -14223, 10, -4 }, { 24056, 10, -4 }, { 3874, 10, -4 }, { -13734, 10, -4 }, { -13912, 10, -4 }, { -25503, 10, -4 }, { 16237, 10, -4 }, { -25286, 10, -4 }, { 16664, 10, -4 }, { 15767, 10, -4 }, { 11207, 10, -4 }, { 6274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3EF6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991706, 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 { 50777, 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 { "10454371 7 18342462500197639193", "10595046 47 18335983077758703083", "11007060 377 17822016372192591971", "11135609 187 17458054942482377099", "11315181 36 18410855456999122591", "11331351 85 11240001161098662835", "11524674 6 12324243875304831209", "11719270 70 11819273343670253096", "12082328 90 18201438043470489103", "12236239 1 17822569396767131819", "12373685 5 13045941335399285001", "12440610 7 18261690220270281750", "12821665 9 18410013230496004305", "14118638 360 18411698768689017923", "14394314 77 18336833000484987508", "14849402 71 18333733537097926013", "14856354 85 15913046560649807231", "15183329 4 18113345214939879596", "1577012 14 18335424521667140820", "16096371 109 15647051543732383656", "16994733 274 18408321077811444368", "17686467 74 18261672675274940919", "19301679 30 12108325042808949842", "20105231 36 14333133004555077511", "21130935 74 18187928339900633282", "21150785 3 17989488537074534798", "21585481 151 8574717901661441500", "21779490 94 17559939073845652312", "21792934 111 16226035674873743870", "21795232 338 18412553133175695907", "23559900 14 18408598189285920219", "24771293 8 18113903754056989508", "3146122 72 15481815957590621472", "3418910 222 18413112775123831121", "34797466 226 17917719011210019462", "397830 11 12541281994607691078", "4073 2 18260552216406763539", "4173938 188 16805613607635757921", "445580 167 18410006650279365039", "44880568 143 18200883863597731828", "5265222 85 18201718478949680279", "5372103 7 17416395684473867360", "5937810 71 18202291277046664713", "6371009 1 17530689813845985180", "70634741 139 18334293163642751031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 277, 10, -1 }, { 325, 10, -2 }, { 131, 10, -2 }, { 2838, 10, -2 }, { 279, 10, -2 }, { 24, 10, -2 }, { 1268, 10, -2 }, { -448, 10, -2 }, { -198, 10, -2 }, { 95, 10, -2 }, { 107, 10, -2 }, { 11, 10, -2 }, { -119, 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 { 1360054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3401, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 22, 21, 4, 17, 5, 23, 14, 15, 18, 7, 11, 6, 19, 13, 20, 10, 9, 12, 2, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.63", "11 0.18", "12 0.36", "13 0.09", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.54", "25 0.44", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "37 0.15", "38 0.15", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 0.3", "8 0.12" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 13 17 18 21 22 23 rings", "6 26 27 28 29 30 31 rings", "6 4 5 8 10 11 12 rings", "6 8 11 14 15 19 20 rings" } } }, count { heavy-atom 32, 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 } } }