PC-Compounds ::= { { id { id cid 9600409 }, 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 }, element { cl, cl, cl, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 22, 25, 27, 11, 15, 8, 21, 9, 11, 13, 10, 11, 14, 10, 14, 12, 16, 17, 15, 28, 29, 30, 18, 31, 19, 32, 22, 33, 22, 34, 21, 23, 24, 35, 36, 25, 37, 26, 38, 27, 27, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single } }, stereo { planar { left 8, ltop -1, lbottom 5, right 14, rtop 9, rbottom 29, parity same, type planar } }, 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 }, conformers { { x { { -12231, 10, -4 }, { 63691, 10, -4 }, { 77967, 10, -4 }, { -56536, 10, -4 }, { 12226, 10, -4 }, { -31973, 10, -4 }, { -44812, 10, -4 }, { -1113, 10, -4 }, { -23254, 10, -4 }, { -31423, 10, -4 }, { -44531, 10, -4 }, { -26777, 10, -4 }, { -31256, 10, -4 }, { -9019, 10, -4 }, { -4348, 10, -3 }, { -25025, 10, -4 }, { -24034, 10, -4 }, { -20528, 10, -4 }, { -19537, 10, -4 }, { 34882, 10, -4 }, { 20531, 10, -4 }, { -17783, 10, -4 }, { 41981, 10, -4 }, { 4095, 10, -3 }, { 5532, 10, -3 }, { 5429, 10, -3 }, { 61475, 10, -4 }, { -21798, 10, -4 }, { -4647, 10, -4 }, { -45508, 10, -4 }, { -27121, 10, -4 }, { -25351, 10, -4 }, { -19205, 10, -4 }, { -17436, 10, -4 }, { 1878, 10, -3 }, { 1803, 10, -3 }, { 37115, 10, -4 }, { 35439, 10, -4 }, { 58927, 10, -4 } }, y { { 55987, 10, -4 }, { -7972, 10, -4 }, { -12165, 10, -4 }, { -29223, 10, -4 }, { -6356, 10, -4 }, { -21902, 10, -4 }, { -364, 10, -3 }, { -2095, 10, -4 }, { -11452, 10, -4 }, { -299, 10, -4 }, { -16675, 10, -4 }, { 1329, 10, -3 }, { -35627, 10, -4 }, { -12495, 10, -4 }, { -41194, 10, -4 }, { 20099, 10, -4 }, { 19687, 10, -4 }, { 33303, 10, -4 }, { 32891, 10, -4 }, { 834, 10, -4 }, { 5156, 10, -4 }, { 39698, 10, -4 }, { -1354, 10, -4 }, { -951, 10, -4 }, { -538, 10, -3 }, { -4975, 10, -4 }, { -719, 10, -3 }, { -40803, 10, -4 }, { -22637, 10, -4 }, { -5181, 10, -3 }, { 15255, 10, -4 }, { 14519, 10, -4 }, { 38483, 10, -4 }, { 37748, 10, -4 }, { 11149, 10, -4 }, { 11433, 10, -4 }, { 54, 10, -4 }, { 725, 10, -4 }, { -6344, 10, -4 } }, z { { 509, 10, -4 }, { 2356, 10, -3 }, { -5174, 10, -4 }, { 882, 10, -4 }, { -1613, 10, -4 }, { -11, 10, -4 }, { 838, 10, -4 }, { -975, 10, -4 }, { -191, 10, -4 }, { 341, 10, -4 }, { 599, 10, -4 }, { 38, 10, -3 }, { -277, 10, -4 }, { -809, 10, -4 }, { 135, 10, -4 }, { -11667, 10, -4 }, { 12468, 10, -4 }, { -11627, 10, -4 }, { 12509, 10, -4 }, { -246, 10, -3 }, { -1778, 10, -4 }, { 461, 10, -4 }, { 9293, 10, -4 }, { -14842, 10, -4 }, { 8656, 10, -4 }, { -15478, 10, -4 }, { -3729, 10, -4 }, { -759, 10, -4 }, { -1162, 10, -4 }, { 37, 10, -4 }, { -21175, 10, -4 }, { 21945, 10, -4 }, { -2109, 10, -3 }, { 22003, 10, -4 }, { 7248, 10, -4 }, { -10428, 10, -4 }, { 18917, 10, -4 }, { -24055, 10, -4 }, { -25215, 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 "00927D9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 644061, 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 { 30701, 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 { "100830 39 18339080389946443092", "10411042 1 18267025132086017431", "10937287 8 17618504277125705557", "11014199 57 18410579508886394404", "11056379 131 18410297964872883860", "11059845 2 17759780569786888800", "11434127 23 18129094516512276532", "11545043 162 18202281382280258130", "12107183 9 17612866003400010130", "12166972 35 17749673016494760471", "12342043 65 17560263361330149462", "12788726 201 18260542312517653595", "13009979 54 18260841435282673252", "14068700 675 18261110819778655253", "14347332 77 18335419079996551526", "14713325 29 18342463594965666383", "14784336 7 18041268976359424578", "14910302 57 18129118748116139911", "15021287 119 17095817512554067004", "15042514 8 18411703209874839751", "15419008 47 18060137665496991064", "15876981 60 18261403264128441588", "15961568 22 18195244640854230912", "16067689 68 17827892077007608178", "16990350 14 16827284633490261968", "17686467 74 18338514270397010168", "17844677 252 18411423912810486532", "21033648 29 17203314582183865178", "21033650 10 18118431487332176398", "21065201 7 18271811173221192486", "21796203 349 17758153588619852395", "22956985 138 17688864663401733651", "2297311 6 18340777017264778711", "23522609 53 17678762055125705516", "23559900 14 18050280672925056075", "3418910 222 18338239388264372000", "4409770 3 18261662689644945645", "469060 322 18339939159397496289", "508706 21 18199738164250851088", "6057620 51 18115877480866427022", "6700243 42 17913246189007082604", "9849439 229 17619624683643023248", "9981440 41 17903917751942595137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54429, 10, -2 }, { 1641, 10, -2 }, { 571, 10, -2 }, { 132, 10, -2 }, { 3239, 10, -2 }, { 638, 10, -2 }, { 33, 10, -2 }, { -146, 10, -1 }, { 92, 10, -2 }, { -1224, 10, -2 }, { 17, 10, -2 }, { 219, 10, -2 }, { 31, 10, -2 }, { -11, 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 { 1157142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3093, 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, 60, 94, 87, 13, 4, 18, 17, 27, 49, 50, 36, 22, 29, 42, 9, 82, 80, 39, 58, 8, 56, 23, 67, 62, 28, 21, 68, 64, 46, 12, 37, 61, 3, 84, 75, 85, 53, 7, 26, 88, 19, 6, 38, 79, 91, 52, 55, 89, 33, 24, 14, 93, 65, 10, 43, 78, 15, 2, 63, 51, 44, 35, 16, 72, 57, 66, 20, 47, 92, 34, 30, 83, 45, 71, 81, 74, 5, 11, 76, 41, 77, 25, 86, 48, 59, 31, 40, 73, 90, 32, 69, 54, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.17", "11 0.24", "12 0.05", "13 -0.18", "14 0.47", "15 -0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.14", "21 0.42", "22 0.18", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 0.18", "28 0.15", "29 0.06", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.16", "5 -0.22", "6 0.33", "7 -0.57", "8 -0.51", "9 -0.24" } }, { 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 { 5, 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 { "6", "1 8 acceptor", "3 6 7 11 cation", "5 4 6 11 13 15 rings", "5 6 7 9 10 11 rings", "6 12 16 17 18 19 22 rings", "6 20 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }