PC-Compounds ::= { { id { id cid 10457109 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 14, 19, 25, 31, 26, 32, 29, 33, 30, 8, 11, 13, 12, 13, 15, 14, 15, 24, 30, 47, 12, 14, 17, 18, 16, 20, 21, 35, 36, 37, 38, 39, 40, 22, 23, 27, 41, 28, 42, 26, 43, 25, 44, 27, 28, 29, 29, 45, 46, 34, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -26163, 10, -4 }, { 9436, 10, -4 }, { 9381, 10, -4 }, { 2142, 10, -3 }, { 55967, 10, -4 }, { -32267, 10, -4 }, { -54361, 10, -4 }, { -19788, 10, -4 }, { -11644, 10, -4 }, { 43497, 10, -4 }, { -34902, 10, -4 }, { -48587, 10, -4 }, { -44264, 10, -4 }, { -23694, 10, -4 }, { -1007, 10, -3 }, { 3783, 10, -4 }, { -57183, 10, -4 }, { -45213, 10, -4 }, { -14161, 10, -4 }, { 14147, 10, -4 }, { 6593, 10, -4 }, { -8415, 10, -4 }, { -8387, 10, -4 }, { 30244, 10, -4 }, { 3648, 10, -4 }, { 3621, 10, -4 }, { 27396, 10, -4 }, { 19842, 10, -4 }, { 9653, 10, -4 }, { 5516, 10, -3 }, { 18608, 10, -4 }, { 18539, 10, -4 }, { 20586, 10, -4 }, { 67579, 10, -4 }, { -55288, 10, -4 }, { -67781, 10, -4 }, { -55275, 10, -4 }, { -55683, 10, -4 }, { -40423, 10, -4 }, { -40399, 10, -4 }, { 12385, 10, -4 }, { -127, 10, -3 }, { -13165, 10, -4 }, { -13115, 10, -4 }, { 34901, 10, -4 }, { 21918, 10, -4 }, { 44745, 10, -4 }, { 22397, 10, -4 }, { 27055, 10, -4 }, { 1358, 10, -3 }, { 13506, 10, -4 }, { 27002, 10, -4 }, { 22306, 10, -4 }, { 15408, 10, -4 }, { 30753, 10, -4 }, { 15431, 10, -4 }, { 76467, 10, -4 }, { 67605, 10, -4 }, { 67856, 10, -4 } }, y { { -15308, 10, -4 }, { -36119, 10, -4 }, { -36167, 10, -4 }, { -43178, 10, -4 }, { 14181, 10, -4 }, { 20067, 10, -4 }, { 1814, 10, -3 }, { 25352, 10, -4 }, { 2693, 10, -4 }, { 3419, 10, -3 }, { 6665, 10, -4 }, { 565, 10, -3 }, { 26595, 10, -4 }, { -202, 10, -3 }, { 16563, 10, -4 }, { 21122, 10, -4 }, { -6293, 10, -4 }, { 41329, 10, -4 }, { -22341, 10, -4 }, { 11816, 10, -4 }, { 34764, 10, -4 }, { -25728, 10, -4 }, { -25702, 10, -4 }, { 29832, 10, -4 }, { -32753, 10, -4 }, { -32778, 10, -4 }, { 16177, 10, -4 }, { 39125, 10, -4 }, { -3629, 10, -3 }, { 26421, 10, -4 }, { -26756, 10, -4 }, { -26817, 10, -4 }, { -5741, 10, -3 }, { 34978, 10, -4 }, { -12411, 10, -4 }, { -3558, 10, -4 }, { -12402, 10, -4 }, { 44517, 10, -4 }, { 45524, 10, -4 }, { 45551, 10, -4 }, { 1098, 10, -4 }, { 42263, 10, -4 }, { -22982, 10, -4 }, { -22938, 10, -4 }, { 8396, 10, -4 }, { 49797, 10, -4 }, { 44292, 10, -4 }, { -30884, 10, -4 }, { -25099, 10, -4 }, { -17266, 10, -4 }, { -1733, 10, -3 }, { -25146, 10, -4 }, { -30963, 10, -4 }, { -60979, 10, -4 }, { -61434, 10, -4 }, { -60958, 10, -4 }, { 28614, 10, -4 }, { 41491, 10, -4 }, { 41075, 10, -4 } }, z { { 22, 10, -4 }, { 23949, 10, -4 }, { -23946, 10, -4 }, { -5, 10, -4 }, { -13, 10, -4 }, { -3, 10, -4 }, { 15, 10, -4 }, { -19, 10, -4 }, { -16, 10, -4 }, { 2, 10, -4 }, { 9, 10, -4 }, { 2, 10, -3 }, { 2, 10, -4 }, { 4, 10, -4 }, { -24, 10, -4 }, { -22, 10, -4 }, { 32, 10, -4 }, { -19, 10, -4 }, { 15, 10, -4 }, { -14, 10, -4 }, { -17, 10, -4 }, { -12068, 10, -4 }, { 12091, 10, -4 }, { 7, 10, -4 }, { 12085, 10, -4 }, { -12074, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 9, 10, -4 }, { 29573, 10, -4 }, { -2961, 10, -3 }, { 12, 10, -4 }, { 1, 10, -4 }, { -8843, 10, -4 }, { 39, 10, -4 }, { 8912, 10, -4 }, { -1, 10, -3 }, { -8922, 10, -4 }, { 8857, 10, -4 }, { -16, 10, -4 }, { -22, 10, -4 }, { -21443, 10, -4 }, { 21472, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 38961, 10, -4 }, { 22811, 10, -4 }, { 31692, 10, -4 }, { -31736, 10, -4 }, { -22873, 10, -4 }, { -38999, 10, -4 }, { -8946, 10, -4 }, { 3, 10, -4 }, { 8992, 10, -4 }, { 283, 10, -4 }, { 8786, 10, -4 }, { -9074, 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 "009F901500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1344539, 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 { 55946, 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 { "107951 10 18189056563152095890", "11524674 6 17988645263269615100", "11578080 2 17169535321657591215", "12553582 1 17474677144474983909", "12788726 201 17615394192336872937", "13540713 4 18115313242718975621", "13540713 5 18129374896910765633", "138480 1 18050285868990978149", "14415361 192 16881882103263843182", "14659021 117 17619895597769075312", "14725015 67 18052818340696700075", "14790565 3 18409167705759774544", "14844126 61 17907858757955891720", "15361156 5 17688878957649552556", "15400415 2 18410855503490512648", "15439362 3 18264766563393791893", "15664445 248 18051696547005075546", "15927050 60 18412262839839646935", "15961568 22 17834385731881822794", "16719943 64 18337953527392049608", "19311894 1 17617934077430564370", "20028762 73 17622736736417089551", "20642791 35 17981055111196426173", "21133410 221 16106639467112781226", "21133410 230 17610670540166405474", "21133665 82 18410014369269343684", "21796203 349 17115551374617717105", "23559900 14 17981605970837657397", "24771293 8 17478587037888523121", "24771750 20 18194135023168265413", "3298306 158 18411990143264445173", "3383291 50 17979348986508251250", "3411729 13 18337391544143808673", "4017518 198 18272092742581644028", "4073 2 18047751792076686496", "469060 322 17116359464366650161", "5080951 261 17829859347738043132", "5265222 85 18266468778923411772", "532947 4 18341903935057680765", "5385378 56 18339370665164139073", "57527358 35 15765050044719580963", "6669772 16 18411986874989453126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64545, 10, -2 }, { 105, 10, -1 }, { 845, 10, -2 }, { 16, 10, -1 }, { 373, 10, -2 }, { 675, 10, -2 }, { 0, 10, 0 }, { -1616, 10, -2 }, { -1, 10, -2 }, { 577, 10, -2 }, { 1, 10, -2 }, { 111, 10, -2 }, { 306, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1409594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 353, 10, 0 } } } } }, 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 { 1, 6, 16, 11, 14, 12, 8, 15, 9, 7, 19, 18, 10, 17, 5, 2, 4, 3, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.23", "10 -0.55", "11 -0.24", "12 0.05", "13 0.01", "14 0.69", "15 0.57", "16 0.09", "17 0.18", "18 0.18", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.57", "31 0.28", "32 0.28", "33 0.28", "34 0.06", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.57", "6 0.51", "7 -0.57", "8 -0.65", "9 -0.66" } }, { 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 { "11", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 7 13 cation", "3 8 9 15 cation", "5 6 7 11 12 13 rings", "6 16 20 21 24 27 28 rings", "6 19 22 23 25 26 29 rings", "6 6 8 9 11 14 15 rings" } } }, count { heavy-atom 34, 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 4 } } }