PC-Compounds ::= { { id { id cid 7939346 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 17, 21, 25, 25, 6, 7, 8, 17, 22, 13, 14, 19, 28, 29, 20, 30, 31, 11, 12, 17, 12, 15, 16, 18, 32, 33, 34, 15, 35, 16, 36, 37, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46, 22, 23, 24, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 11, lbottom 17, right 12, rtop 10, rbottom 34, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -3002, 10, -3 }, { -23303, 10, -4 }, { -12626, 10, -4 }, { 56406, 10, -4 }, { -30553, 10, -4 }, { 42357, 10, -4 }, { 64158, 10, -4 }, { 63261, 10, -4 }, { -894, 10, -3 }, { 14724, 10, -4 }, { -3805, 10, -4 }, { 81, 10, -4 }, { 35848, 10, -4 }, { 34969, 10, -4 }, { 21955, 10, -4 }, { 21075, 10, -4 }, { -23007, 10, -4 }, { -1399, 10, -4 }, { 63915, 10, -4 }, { 64892, 10, -4 }, { -45127, 10, -4 }, { -43433, 10, -4 }, { -5758, 10, -3 }, { -54617, 10, -4 }, { -13704, 10, -4 }, { -68483, 10, -4 }, { -67043, 10, -4 }, { 60993, 10, -4 }, { 7461, 10, -3 }, { 58401, 10, -4 }, { 73278, 10, -4 }, { -11173, 10, -4 }, { 5358, 10, -4 }, { -339, 10, -3 }, { 40987, 10, -4 }, { 39397, 10, -4 }, { 16992, 10, -4 }, { 15443, 10, -4 }, { 6603, 10, -4 }, { 2225, 10, -4 }, { 6793, 10, -3 }, { 53856, 10, -4 }, { 7011, 10, -3 }, { 70411, 10, -4 }, { 55348, 10, -4 }, { 70547, 10, -4 }, { -58778, 10, -4 }, { -53604, 10, -4 }, { -78212, 10, -4 }, { -75636, 10, -4 } }, y { { -177, 10, -2 }, { 29837, 10, -4 }, { 33306, 10, -4 }, { -3158, 10, -4 }, { 3544, 10, -4 }, { -4221, 10, -4 }, { -1287, 10, -3 }, { 7738, 10, -4 }, { -1935, 10, -4 }, { -6305, 10, -4 }, { 6582, 10, -4 }, { -7411, 10, -4 }, { -14741, 10, -4 }, { 525, 10, -3 }, { -15789, 10, -4 }, { 4203, 10, -4 }, { -412, 10, -3 }, { 21173, 10, -4 }, { -9501, 10, -4 }, { 4641, 10, -4 }, { -13281, 10, -4 }, { -1606, 10, -4 }, { -19685, 10, -4 }, { 3831, 10, -4 }, { 28805, 10, -4 }, { -14096, 10, -4 }, { -2492, 10, -4 }, { -23188, 10, -4 }, { -12614, 10, -4 }, { 17423, 10, -4 }, { 8997, 10, -4 }, { 6192, 10, -4 }, { 2379, 10, -4 }, { -13439, 10, -4 }, { -22436, 10, -4 }, { 13664, 10, -4 }, { -24032, 10, -4 }, { 11596, 10, -4 }, { 21996, 10, -4 }, { 26546, 10, -4 }, { 538, 10, -4 }, { -9802, 10, -4 }, { -16608, 10, -4 }, { 12707, 10, -4 }, { 3479, 10, -4 }, { -4634, 10, -4 }, { -28748, 10, -4 }, { 12894, 10, -4 }, { -18896, 10, -4 }, { 1711, 10, -4 } }, z { { 93, 10, -2 }, { 14985, 10, -4 }, { -4909, 10, -4 }, { -1659, 10, -4 }, { -5316, 10, -4 }, { -2317, 10, -4 }, { 5801, 10, -4 }, { -8318, 10, -4 }, { 4192, 10, -4 }, { -3602, 10, -4 }, { 15758, 10, -4 }, { -428, 10, -3 }, { 4129, 10, -4 }, { -9409, 10, -4 }, { 3482, 10, -4 }, { -10055, 10, -4 }, { 1919, 10, -4 }, { 11875, 10, -4 }, { 20587, 10, -4 }, { -23074, 10, -4 }, { 2262, 10, -4 }, { -5243, 10, -4 }, { 3305, 10, -4 }, { -11929, 10, -4 }, { 6857, 10, -4 }, { -3409, 10, -4 }, { -10933, 10, -4 }, { 3907, 10, -4 }, { 2447, 10, -4 }, { -6689, 10, -4 }, { -4003, 10, -4 }, { 23893, 10, -4 }, { 20065, 10, -4 }, { -12668, 10, -4 }, { 9779, 10, -4 }, { -14619, 10, -4 }, { 8541, 10, -4 }, { -15692, 10, -4 }, { 4472, 10, -4 }, { 20738, 10, -4 }, { 22367, 10, -4 }, { 24862, 10, -4 }, { 26153, 10, -4 }, { -28009, 10, -4 }, { -28281, 10, -4 }, { -24505, 10, -4 }, { 9162, 10, -4 }, { -17832, 10, -4 }, { -2732, 10, -4 }, { -16087, 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 "0079251200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812878, 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 { 40724, 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 { "10670039 82 18340503179620628980", "11315181 36 18335143111610831063", "11719270 70 18335134285364159658", "12166972 35 17968097550945714452", "12236239 1 18113617889280855734", "12516196 113 18201718474743792091", "12788726 201 18338794520606330947", "13533116 47 18335700516851553650", "13914758 101 17095516254224832268", "14068700 675 18409729573386445852", "14294032 229 18124892174038363609", "15183329 4 17167857547932491890", "16087824 20 18199190591224803113", "16992727 255 18115865205850674773", "16994733 274 16153701029617287837", "17492 89 18126850391546913086", "1813 80 17417824958524814645", "200 152 18335140899080311374", "20554085 129 12757420713425560181", "21049683 271 18263648519066114101", "21236236 1 18201722799944742465", "21403212 168 8790615771028137829", "21641784 216 18338813237884435476", "23198884 109 16805039623368253927", "23536379 177 17530681013284038343", "23559900 14 18114740563983360949", "23569943 247 15553346716916299886", "23576562 1 18198895011215776901", "249057 25 18114748136343227576", "283562 15 18342178804685731699", "3004659 81 18040992951321574522", "329604 57 18411138043285835493", "34797466 226 17346321527343272364", "3633792 109 17677045750710936618", "4073 2 16226338126507645090", "4098825 35 17530958064813348925", "504579 68 18114475496146030206", "5385378 56 11530746090567917869", "5486654 2 18412829109576408910", "5969126 39 18131346389203047041", "7495541 125 18339364192695389663", "9663363 56 17989480827929777315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5378, 10, -1 }, { 1851, 10, -2 }, { 248, 10, -2 }, { 152, 10, -2 }, { 562, 10, -2 }, { 222, 10, -2 }, { 5, 10, -2 }, { -746, 10, -2 }, { -503, 10, -2 }, { -179, 10, -2 }, { 102, 10, -2 }, { 167, 10, -2 }, { 42, 10, -2 }, { -139, 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 { 1135749, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3034, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 7, 2, 20, 8, 18, 16, 21, 17, 4, 15, 1, 11, 19, 9, 13, 12, 10, 14, 6, 5 } } } } }, 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 -0.08", "10 0.03", "11 0.14", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.33", "18 -0.11", "2 -0.9", "21 0.04", "22 0.23", "23 -0.15", "24 -0.15", "25 0.91", "26 -0.15", "27 -0.15", "3 -0.9", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.84", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 0.1", "7 0.37", "8 0.37", "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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 25 anion", "5 1 5 17 21 22 rings", "6 21 22 23 24 26 27 rings", "6 6 10 13 14 15 16 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 } } }