PC-Compounds ::= { { id { id cid 69791079 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 39, 22, 25, 9, 11, 27, 10, 11, 11, 17, 30, 14, 17, 16, 17, 9, 10, 13, 15, 26, 14, 16, 18, 19, 28, 21, 20, 29, 24, 22, 31, 20, 32, 33, 23, 34, 23, 35, 36, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 4, bottom 8, below 26, 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 }, conformers { { x { { -33957, 10, -4 }, { 67665, 10, -4 }, { -29165, 10, -4 }, { -18727, 10, -4 }, { -6353, 10, -4 }, { 16742, 10, -4 }, { 7062, 10, -4 }, { -44049, 10, -4 }, { -42192, 10, -4 }, { -31956, 10, -4 }, { -18302, 10, -4 }, { 31065, 10, -4 }, { -57027, 10, -4 }, { 29086, 10, -4 }, { -53279, 10, -4 }, { 19561, 10, -4 }, { 6402, 10, -4 }, { 44018, 10, -4 }, { -6803, 10, -3 }, { -66159, 10, -4 }, { 40365, 10, -4 }, { 5511, 10, -3 }, { 53278, 10, -4 }, { 20287, 10, -4 }, { 78553, 10, -4 }, { -32266, 10, -4 }, { -27947, 10, -4 }, { -58623, 10, -4 }, { -51953, 10, -4 }, { -6479, 10, -4 }, { 4567, 10, -3 }, { -7806, 10, -3 }, { -74732, 10, -4 }, { 3919, 10, -3 }, { 61414, 10, -4 }, { 25464, 10, -4 }, { 10249, 10, -4 }, { 25406, 10, -4 }, { -25704, 10, -4 }, { 87783, 10, -4 }, { 78622, 10, -4 }, { 78675, 10, -4 } }, y { { -23901, 10, -4 }, { -6534, 10, -4 }, { 13547, 10, -4 }, { -7842, 10, -4 }, { 1185, 10, -3 }, { 1491, 10, -3 }, { -7085, 10, -4 }, { -5284, 10, -4 }, { 8566, 10, -4 }, { -14426, 10, -4 }, { 5093, 10, -4 }, { -4257, 10, -4 }, { -10429, 10, -4 }, { 96, 10, -2 }, { 171, 10, -2 }, { -12069, 10, -4 }, { 6281, 10, -4 }, { -9697, 10, -4 }, { -186, 10, -3 }, { 11887, 10, -4 }, { 17745, 10, -4 }, { -1324, 10, -4 }, { 12412, 10, -4 }, { -26952, 10, -4 }, { 2668, 10, -4 }, { -2013, 10, -3 }, { 23562, 10, -4 }, { -21132, 10, -4 }, { 27852, 10, -4 }, { 21963, 10, -4 }, { -20403, 10, -4 }, { -5906, 10, -4 }, { 18555, 10, -4 }, { 2853, 10, -3 }, { 19565, 10, -4 }, { -31308, 10, -4 }, { -31336, 10, -4 }, { -2984, 10, -3 }, { -28989, 10, -4 }, { -3199, 10, -4 }, { 9499, 10, -4 }, { 8002, 10, -4 } }, z { { -9523, 10, -4 }, { 846, 10, -4 }, { -1015, 10, -4 }, { 711, 10, -4 }, { -878, 10, -4 }, { -1069, 10, -4 }, { 714, 10, -4 }, { 1118, 10, -4 }, { -65, 10, -4 }, { 1015, 10, -4 }, { -353, 10, -4 }, { 549, 10, -4 }, { 2423, 10, -4 }, { -597, 10, -4 }, { -95, 10, -4 }, { 1159, 10, -4 }, { -385, 10, -4 }, { 1036, 10, -4 }, { 2403, 10, -4 }, { 112, 10, -3 }, { -1238, 10, -4 }, { 379, 10, -4 }, { -76, 10, -3 }, { 2385, 10, -4 }, { 118, 10, -4 }, { 10382, 10, -4 }, { -1943, 10, -4 }, { 3441, 10, -4 }, { -1009, 10, -4 }, { -1706, 10, -4 }, { 1923, 10, -4 }, { 3389, 10, -4 }, { 1107, 10, -4 }, { -213, 10, -3 }, { -1326, 10, -4 }, { -6221, 10, -4 }, { 2713, 10, -4 }, { 11621, 10, -4 }, { -10252, 10, -4 }, { 629, 10, -4 }, { 8679, 10, -4 }, { -9447, 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 "0428ED6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916211, 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 { 61035, 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 18334289907715123832", "10050765 1 18048878490382319208", "10299344 5 18260551125769165980", "10595046 47 18411136931427161705", "10835480 77 18263075527532058333", "10968037 39 18408041810558472239", "11089746 13 17561359595517816417", "11135926 11 18336816525005712470", "11315181 36 18202005434646967217", "11524674 6 17203890777563369567", "11719270 70 18412822461336280234", "12107183 9 17691408508296510745", "12166972 35 18186524319270474004", "12236239 1 18408324401651842373", "12516196 113 18060135444519000073", "12788726 201 17417533497764764449", "12838862 33 18338780265319536097", "13533116 47 15984831376160177031", "14251764 18 18260546732254960064", "14251764 46 18411981356188540465", "14341114 176 18411704283231658821", "14933364 13 18410013238632583044", "15183329 4 18408037399405584809", "15196674 1 18410011060967840099", "17844677 252 18410862065946885133", "1813 80 16805608049357291277", "18608769 82 18335707199952632691", "18681886 176 18412258476195124360", "21267235 1 18409173211637913072", "21315763 28 18410011057063217465", "21709351 56 18260260875979221252", "22224240 67 18335417976643273522", "23035841 295 18410856563940038136", "23522609 53 18118714116843700236", "23536379 177 18409167705743294289", "23559900 14 18341887550084780041", "239999 70 18271531909820479758", "24771293 8 18197483229696511144", "3004659 81 18333731321226792456", "335352 9 18410574006663237276", "34797466 226 17489033746412716292", "350125 39 18409166619591451844", "3545911 37 18410855451654453657", "4073 2 17968382354827891698", "4214541 1 18410575089559660257", "4325135 7 18408041814426145844", "5104073 3 18409164432730081161", "559249 180 18410291419828131743", "59755656 215 18409733933010015446", "59755656 520 17240481433445496699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47784, 10, -2 }, { 1942, 10, -2 }, { 206, 10, -2 }, { 63, 10, -2 }, { 301, 10, -2 }, { 7, 10, -1 }, { 2, 10, -2 }, { -26, 10, -1 }, { -77, 10, -2 }, { -41, 10, -2 }, { 12, 10, -2 }, { -13, 10, -2 }, { 8, 10, -2 }, { -32, 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 { 1059519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 12, 49, 46, 8, 4, 58, 57, 9, 6, 25, 53, 56, 11, 13, 40, 28, 15, 30, 7, 45, 2, 54, 16, 47, 42, 19, 51, 41, 33, 35, 26, 34, 43, 32, 20, 23, 52, 3, 31, 22, 5, 10, 48, 39, 21, 27, 44, 29, 55, 18, 50, 17, 14, 24, 36, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 0.67", "11 0.55", "13 -0.15", "14 0.31", "15 -0.15", "16 0.17", "17 0.72", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.14", "25 0.28", "27 0.4", "28 0.15", "29 0.15", "3 -0.55", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.4", "4 -0.7", "5 -0.55", "6 -0.62", "7 -0.62", "8 -0.14", "9 0.1" } }, { 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 { 34, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 6 acceptor", "4 3 4 5 11 cation", "4 5 6 7 17 cation", "6 12 14 18 21 22 23 rings", "6 3 4 8 9 10 11 rings", "6 6 7 12 14 16 17 rings", "6 8 9 13 15 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }