PC-Compounds ::= { { id { id cid 16727383 }, 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 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 14, 21, 11, 14, 32, 11, 18, 34, 6, 8, 10, 12, 14, 8, 9, 13, 28, 15, 16, 11, 29, 13, 30, 31, 17, 33, 19, 35, 20, 21, 22, 23, 20, 36, 37, 26, 24, 38, 25, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 23085, 10, -4 }, { -7008, 10, -3 }, { 28579, 10, -4 }, { 35109, 10, -4 }, { 1961, 10, -4 }, { 5435, 10, -4 }, { -21246, 10, -4 }, { -11457, 10, -4 }, { -35112, 10, -4 }, { 12369, 10, -4 }, { 25286, 10, -4 }, { -4355, 10, -4 }, { -177, 10, -2 }, { 19677, 10, -4 }, { -39874, 10, -4 }, { -43719, 10, -4 }, { -53241, 10, -4 }, { 48509, 10, -4 }, { -57085, 10, -4 }, { -61847, 10, -4 }, { -58216, 10, -4 }, { 58268, 10, -4 }, { 52133, 10, -4 }, { 71649, 10, -4 }, { 65514, 10, -4 }, { -48914, 10, -4 }, { 75272, 10, -4 }, { -13911, 10, -4 }, { 9362, 10, -4 }, { -1798, 10, -4 }, { -25032, 10, -4 }, { 38351, 10, -4 }, { -33447, 10, -4 }, { 32079, 10, -4 }, { -40396, 10, -4 }, { -63771, 10, -4 }, { -72281, 10, -4 }, { 55568, 10, -4 }, { 44766, 10, -4 }, { 79248, 10, -4 }, { 68332, 10, -4 }, { -44105, 10, -4 }, { -41387, 10, -4 }, { -54773, 10, -4 }, { 85689, 10, -4 } }, y { { 3192, 10, -3 }, { -2392, 10, -3 }, { 9715, 10, -4 }, { -13045, 10, -4 }, { 3593, 10, -4 }, { 16945, 10, -4 }, { 10257, 10, -4 }, { 303, 10, -4 }, { 6806, 10, -4 }, { -6689, 10, -4 }, { -3507, 10, -4 }, { 26923, 10, -4 }, { 23527, 10, -4 }, { 20333, 10, -4 }, { -5778, 10, -4 }, { 16072, 10, -4 }, { -9096, 10, -4 }, { -11589, 10, -4 }, { 12755, 10, -4 }, { 171, 10, -4 }, { -22213, 10, -4 }, { -19629, 10, -4 }, { -2089, 10, -4 }, { -18169, 10, -4 }, { -63, 10, -3 }, { -34294, 10, -4 }, { -8671, 10, -4 }, { -10063, 10, -4 }, { -16947, 10, -4 }, { 37301, 10, -4 }, { 31527, 10, -4 }, { 11784, 10, -4 }, { -12944, 10, -4 }, { -22607, 10, -4 }, { 2587, 10, -3 }, { 19937, 10, -4 }, { -2253, 10, -4 }, { -27061, 10, -4 }, { 4137, 10, -4 }, { -2443, 10, -3 }, { 6718, 10, -4 }, { -35296, 10, -4 }, { -33338, 10, -4 }, { -43285, 10, -4 }, { -7545, 10, -4 } }, z { { 8587, 10, -4 }, { 6171, 10, -4 }, { 5964, 10, -4 }, { 3409, 10, -4 }, { 1659, 10, -4 }, { 4089, 10, -4 }, { -302, 10, -4 }, { -538, 10, -4 }, { -2592, 10, -4 }, { 1452, 10, -4 }, { 3571, 10, -4 }, { 4327, 10, -4 }, { 2123, 10, -4 }, { 6413, 10, -4 }, { 1091, 10, -4 }, { -8477, 10, -4 }, { -1114, 10, -4 }, { -257, 10, -4 }, { -10683, 10, -4 }, { -7001, 10, -4 }, { 2723, 10, -4 }, { 5634, 10, -4 }, { -9807, 10, -4 }, { 1977, 10, -4 }, { -13464, 10, -4 }, { 2615, 10, -4 }, { -7572, 10, -4 }, { -2735, 10, -4 }, { -466, 10, -4 }, { 6269, 10, -4 }, { 2703, 10, -4 }, { 7781, 10, -4 }, { 6132, 10, -4 }, { 498, 10, -3 }, { -11797, 10, -4 }, { -1534, 10, -3 }, { -8849, 10, -4 }, { 13093, 10, -4 }, { -1481, 10, -3 }, { 6563, 10, -4 }, { -20949, 10, -4 }, { 12375, 10, -4 }, { -5257, 10, -4 }, { 479, 10, -4 }, { -10432, 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 "00FF3D5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1009635, 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 { 45731, 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 { "10050765 1 18412545426791842673", "10595046 47 18261678069901531846", "11315181 36 18410857638188491761", "11477941 20 16732978722041764751", "11524674 6 17275102843155149495", "117089 54 17609226989601928739", "12166972 35 18041002855843343692", "12236239 1 18114747032383515414", "12516196 113 18272929393652611456", "12643181 29 18336820910367281087", "12645989 146 18268429225900218399", "13288520 33 18411980239618434349", "13540713 4 18268127877687712489", "13673619 4 17917990572811458200", "13685833 64 18272370871441012306", "13690498 29 18186235139533000975", "13740256 8 18411982459726038801", "13782708 43 18334852839886834059", "14123256 34 18343867718501064743", "14849402 71 13325986955336463946", "14931854 50 17822561790285332731", "15183329 4 18260828159406742760", "15289351 153 11386350557745287214", "15361156 5 18040723580322268245", "15927050 60 17768242767682872988", "16087824 20 18123749761021724885", "16993438 75 17386585663620614683", "17492 89 18266737081714693699", "18681886 176 18333729139335660432", "19302320 297 10879990298157207123", "19427546 20 18263364689988909117", "19841028 212 17914317229798494943", "20281389 69 9511167556585424974", "20554085 129 12396579689393629332", "21049683 271 18411141372682672524", "21150785 3 17240485818490722974", "21196832 93 18188780560074821554", "21267235 1 18412546522482210617", "21344244 246 18043259131250750452", "21756936 100 8502366711911178545", "22393880 68 18187070759748507993", "23522609 53 18123223218419122296", "23559900 14 18409720794715866313", "23569917 315 18263086531592569186", "24771750 20 18193847174702810300", "249999 5 18058157513981260128", "25269216 80 15864068815618007595", "2747138 104 18060416898737896424", "2748736 6 8935004750099628635", "2838139 119 15213305209574147318", "3004659 81 18187359930605207360", "329604 57 18410295779378212292", "335352 9 18410286983723202725", "34797466 226 17203326707478057828", "4046055 25 18041562417394655268", "4107672 100 17894627007858205661", "439807 62 18333736840328365415", "465052 167 18201441393544726484", "484989 97 18336554914400126778", "5104073 3 18130787876014179353", "54583773 228 18262244430280766548", "58902169 19 17240489091720338646", "59682541 35 18130775769181477026", "636775 8 18341342128230477918", "6697151 62 18057580175554957201", "6700243 42 17982761622078471308", "6823239 73 18411407436561650281", "8863177 126 18340204210456326067", "999808 66 18272937111192124791" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 2048, 10, -2 }, { 317, 10, -2 }, { 93, 10, -2 }, { 1167, 10, -2 }, { 19, 10, -2 }, { 17, 10, -2 }, { 1565, 10, -2 }, { 459, 10, -2 }, { -298, 10, -2 }, { -87, 10, -2 }, { 44, 10, -2 }, { -16, 10, -2 }, { 116, 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 { 1188729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 20, 18, 28, 31, 8, 5, 9, 2, 12, 6, 17, 15, 19, 10, 4, 32, 24, 23, 11, 30, 3, 14, 27, 16, 13, 7, 21, 29, 25, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.18", "11 0.21", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 0.09", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.06", "27 -0.15", "28 0.15", "29 0.15", "3 -0.54", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "45 0.15", "5 0.03", "6 0.09", "8 -0.15" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 18 22 23 24 25 27 rings", "6 3 5 6 10 11 14 rings", "6 5 6 7 8 12 13 rings", "6 9 15 16 17 19 20 rings" } } }, count { heavy-atom 27, 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 12 } } }