PC-Compounds ::= { { id { id cid 6719 }, 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, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 6, 7, 8, 6, 7, 8, 27, 6, 11, 12, 28, 9, 10, 10, 13, 14, 15, 17, 16, 18, 19, 29, 20, 30, 21, 31, 22, 32, 23, 33, 24, 34, 20, 35, 36, 25, 37, 26, 38, 25, 39, 26, 40, 41, 42 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -938, 10, -4 }, { -15961, 10, -4 }, { -19432, 10, -4 }, { -11397, 10, -4 }, { 13481, 10, -4 }, { 277, 10, -4 }, { -19716, 10, -4 }, { -21466, 10, -4 }, { -33397, 10, -4 }, { -34418, 10, -4 }, { 217, 10, -2 }, { 21551, 10, -4 }, { -44256, 10, -4 }, { -46341, 10, -4 }, { 19812, 10, -4 }, { 2973, 10, -3 }, { 30778, 10, -4 }, { 20446, 10, -4 }, { -56401, 10, -4 }, { -57434, 10, -4 }, { 27341, 10, -4 }, { 37125, 10, -4 }, { 38305, 10, -4 }, { 27842, 10, -4 }, { 36587, 10, -4 }, { 36183, 10, -4 }, { -8097, 10, -4 }, { 10526, 10, -4 }, { -43497, 10, -4 }, { -47171, 10, -4 }, { 1262, 10, -3 }, { 30535, 10, -4 }, { 32229, 10, -4 }, { 14167, 10, -4 }, { -65184, 10, -4 }, { -67, 10, -1 }, { 25996, 10, -4 }, { 43623, 10, -4 }, { 45468, 10, -4 }, { 27134, 10, -4 }, { 42436, 10, -4 }, { 41948, 10, -4 } }, y { { 3618, 10, -4 }, { 13113, 10, -4 }, { -22215, 10, -4 }, { -5324, 10, -4 }, { 121, 10, -3 }, { 157, 10, -4 }, { 5251, 10, -4 }, { -12535, 10, -4 }, { 4497, 10, -4 }, { -5875, 10, -4 }, { 13372, 10, -4 }, { -11691, 10, -4 }, { 1237, 10, -3 }, { -8826, 10, -4 }, { 25248, 10, -4 }, { -14542, 10, -4 }, { 12127, 10, -4 }, { -20157, 10, -4 }, { 955, 10, -3 }, { -949, 10, -4 }, { 36384, 10, -4 }, { -2637, 10, -3 }, { 23264, 10, -4 }, { -31982, 10, -4 }, { 35393, 10, -4 }, { -35088, 10, -4 }, { -12591, 10, -4 }, { 2818, 10, -4 }, { 20442, 10, -4 }, { -16914, 10, -4 }, { 26129, 10, -4 }, { -7808, 10, -4 }, { 2932, 10, -4 }, { -1798, 10, -3 }, { 15517, 10, -4 }, { -2943, 10, -4 }, { 45831, 10, -4 }, { -28788, 10, -4 }, { 22509, 10, -4 }, { -38757, 10, -4 }, { 44068, 10, -4 }, { -44292, 10, -4 } }, z { { 15406, 10, -4 }, { -19338, 10, -4 }, { 12047, 10, -4 }, { -3819, 10, -4 }, { -4025, 10, -4 }, { 3651, 10, -4 }, { -10846, 10, -4 }, { 4961, 10, -4 }, { -5703, 10, -4 }, { 3516, 10, -4 }, { 45, 10, -4 }, { -3909, 10, -4 }, { -9004, 10, -4 }, { 9837, 10, -4 }, { -6712, 10, -4 }, { -14652, 10, -4 }, { 10356, 10, -4 }, { 6935, 10, -4 }, { -2691, 10, -4 }, { 6641, 10, -4 }, { -2987, 10, -4 }, { -14546, 10, -4 }, { 14083, 10, -4 }, { 7042, 10, -4 }, { 7411, 10, -4 }, { -3698, 10, -4 }, { -11335, 10, -4 }, { -14511, 10, -4 }, { -162, 10, -2 }, { 17005, 10, -4 }, { -14798, 10, -4 }, { -23132, 10, -4 }, { 15909, 10, -4 }, { 15505, 10, -4 }, { -5009, 10, -4 }, { 11399, 10, -4 }, { -8173, 10, -4 }, { -22906, 10, -4 }, { 22212, 10, -4 }, { 15501, 10, -4 }, { 10322, 10, -4 }, { -3611, 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 "00001A3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758245, 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 { 40679, 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 { "10369192 42 18192149528253606332", "11405975 8 18411985724397056083", "11578080 2 18266476454060702459", "12403259 415 18114743738286154245", "12553582 1 18051147907999307282", "12633257 1 17823959298990469888", "12707595 3 18268150868510121246", "12730499 353 18337964487821288041", "12788726 201 17544194879332221650", "133893 2 18198928992532883016", "13533116 47 18411989048696390257", "13544592 145 18261961756290956471", "13583140 156 17702378640860129659", "13631057 29 17412733274816811591", "13757389 114 17254577400373633596", "13955234 65 18413390955659314698", "14178342 30 17898857013293961075", "14347329 18 16228572110775907717", "14739800 52 17417805171167579129", "17844677 252 18340772546794387865", "17913733 40 18200035191039532856", "1813 80 17773324426563058062", "18785283 64 18408600383718672928", "19784866 34 17915171545251922848", "1979834 28 18261678193875919421", "20369508 70 18338237055263186838", "20832881 197 18191590740012244083", "21033648 29 17821723902300407933", "21049683 271 18336275552910900764", "2132832 1 17845096172941243480", "21756936 100 17764022863414845228", "21859007 373 17242144900571131429", "22149856 69 18117584992692369859", "22182313 1 17894898617052177893", "23175994 123 18197500619148245503", "23559900 14 18409730638437731475", "249057 25 17489309625933114561", "268830 7 17988660579344045115", "3411729 13 18410849993325903824", "3421961 26 18410855413163252358", "495365 180 18272649064804525355", "5104073 3 18335708235070717739", "5265222 85 17904211665556123036", "57724786 102 18272658926619285865", "59755656 215 18410577301473241988", "7495541 125 18262241014837806191", "9709674 26 18335422400191069627", "9841814 1 18337951182461368426", "9981440 41 18122336045667937432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51746, 10, -2 }, { 1058, 10, -2 }, { 413, 10, -2 }, { 139, 10, -2 }, { 1394, 10, -2 }, { 53, 10, -2 }, { 14, 10, -2 }, { 84, 10, -2 }, { -66, 10, -2 }, { -83, 10, -1 }, { -18, 10, -2 }, { -28, 10, -2 }, { -2, 10, -2 }, { 215, 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 { 1158648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2734, 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, 6, 29, 19, 22, 7, 26, 8, 11, 17, 16, 25, 27, 5, 13, 30, 28, 14, 21, 2, 10, 18, 3, 4, 23, 24, 15, 12, 9, 20 } } } } }, 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 0.09", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.18", "40 0.15", "41 0.15", "42 0.15", "5 0.35", "6 0.45", "7 0.42", "8 0.42", "9 0.09" } }, { 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 { 42, 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 3 acceptor", "1 4 anion", "5 4 7 8 9 10 rings", "6 11 15 17 21 23 25 rings", "6 12 16 18 22 24 26 rings", "6 9 10 13 14 19 20 rings" } } }, count { heavy-atom 26, 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 5 } } }