PC-Compounds ::= { { id { id cid 24551820 }, 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 }, element { s, o, o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 11, 12, 21, 22, 19, 8, 9, 10, 16, 19, 20, 23, 25, 11, 30, 31, 12, 32, 33, 14, 15, 34, 35, 36, 37, 16, 17, 18, 17, 38, 18, 39, 40, 41, 42, 43, 21, 44, 45, 46, 47, 48, 23, 49, 50, 25, 26, 27, 28, 51, 29, 52, 29, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 47344, 10, -4 }, { -8552, 10, -3 }, { 25735, 10, -4 }, { 12319, 10, -4 }, { -61478, 10, -4 }, { -6966, 10, -4 }, { 57345, 10, -4 }, { -64138, 10, -4 }, { -73383, 10, -4 }, { -49978, 10, -4 }, { -73668, 10, -4 }, { -82425, 10, -4 }, { -27042, 10, -4 }, { -51088, 10, -4 }, { -37401, 10, -4 }, { -14698, 10, -4 }, { -3962, 10, -3 }, { -25933, 10, -4 }, { 6092, 10, -4 }, { -13934, 10, -4 }, { 1287, 10, -3 }, { 32556, 10, -4 }, { 46103, 10, -4 }, { 64464, 10, -4 }, { 67968, 10, -4 }, { 74098, 10, -4 }, { 81606, 10, -4 }, { 87522, 10, -4 }, { 9125, 10, -3 }, { -6869, 10, -3 }, { -54984, 10, -4 }, { -70671, 10, -4 }, { -78858, 10, -4 }, { -76599, 10, -4 }, { -6894, 10, -3 }, { -91835, 10, -4 }, { -7775, 10, -3 }, { -60724, 10, -4 }, { -36322, 10, -4 }, { -8801, 10, -4 }, { -1726, 10, -3 }, { -40638, 10, -4 }, { -16207, 10, -4 }, { -18446, 10, -4 }, { -7092, 10, -4 }, { -21698, 10, -4 }, { 688, 10, -3 }, { 13722, 10, -4 }, { 33732, 10, -4 }, { 26759, 10, -4 }, { 71261, 10, -4 }, { 84629, 10, -4 }, { 95139, 10, -4 }, { 10174, 10, -3 } }, y { { -16488, 10, -4 }, { -22841, 10, -4 }, { 8257, 10, -4 }, { 18981, 10, -4 }, { -8904, 10, -4 }, { 23402, 10, -4 }, { 4175, 10, -4 }, { -15407, 10, -4 }, { -5702, 10, -4 }, { -103, 10, -3 }, { -27134, 10, -4 }, { -17947, 10, -4 }, { 14674, 10, -4 }, { 12496, 10, -4 }, { -6704, 10, -4 }, { 23126, 10, -4 }, { 20348, 10, -4 }, { 1148, 10, -4 }, { 18721, 10, -4 }, { 28986, 10, -4 }, { 12927, 10, -4 }, { 2691, 10, -4 }, { -2051, 10, -4 }, { -14522, 10, -4 }, { -2858, 10, -4 }, { -22712, 10, -4 }, { 713, 10, -4 }, { -18951, 10, -4 }, { -7394, 10, -4 }, { -8037, 10, -4 }, { -19088, 10, -4 }, { -2599, 10, -4 }, { 2483, 10, -4 }, { -31268, 10, -4 }, { -35185, 10, -4 }, { -15288, 10, -4 }, { -25942, 10, -4 }, { 17274, 10, -4 }, { -17255, 10, -4 }, { 19446, 10, -4 }, { 33522, 10, -4 }, { 30879, 10, -4 }, { -3436, 10, -4 }, { 38561, 10, -4 }, { 30684, 10, -4 }, { 22036, 10, -4 }, { 4577, 10, -4 }, { 20776, 10, -4 }, { 10367, 10, -4 }, { -5612, 10, -4 }, { -31749, 10, -4 }, { 9719, 10, -4 }, { -2515, 10, -3 }, { -4627, 10, -4 } }, z { { -135, 10, -3 }, { -2991, 10, -4 }, { 909, 10, -4 }, { -18533, 10, -4 }, { 1206, 10, -4 }, { -6381, 10, -4 }, { 10408, 10, -4 }, { -11699, 10, -4 }, { 9158, 10, -4 }, { 2385, 10, -4 }, { -9688, 10, -4 }, { 10053, 10, -4 }, { 474, 10, -3 }, { 5609, 10, -4 }, { 338, 10, -4 }, { 6008, 10, -4 }, { 6787, 10, -4 }, { 1515, 10, -4 }, { -7873, 10, -4 }, { -17903, 10, -4 }, { 4364, 10, -4 }, { 12112, 10, -4 }, { 7737, 10, -4 }, { -1948, 10, -4 }, { 4918, 10, -4 }, { -8054, 10, -4 }, { 5686, 10, -4 }, { -7144, 10, -4 }, { -369, 10, -4 }, { -18432, 10, -4 }, { -16457, 10, -4 }, { 19317, 10, -4 }, { 4322, 10, -4 }, { -19389, 10, -4 }, { -3934, 10, -4 }, { 14974, 10, -4 }, { 15928, 10, -4 }, { 7132, 10, -4 }, { -2042, 10, -4 }, { 14442, 10, -4 }, { 8402, 10, -4 }, { 927, 10, -3 }, { -44, 10, -4 }, { -15128, 10, -4 }, { -26262, 10, -4 }, { -21217, 10, -4 }, { 8144, 10, -4 }, { 11956, 10, -4 }, { 19853, 10, -4 }, { 16322, 10, -4 }, { -1336, 10, -3 }, { 10954, 10, -4 }, { -11801, 10, -4 }, { 234, 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 "0176A18C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820922, 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 { 45756, 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 { "10258705 36 17987810592590670662", "10299344 5 18343585123365896088", "10429389 143 12396308062945596846", "11135609 99 18340487880071504983", "11135926 11 15792019922244968056", "11211813 128 18413110542304871726", "11475781 23 10737286810428618160", "11497681 19 18336827494689315450", "11823591 26 11384117431969993277", "125118 31 8862649219393170898", "13248334 5 17980196705805815953", "13673619 4 18412543202362228072", "14344974 52 11169919403273354443", "14394314 77 18263929843234023617", "14556957 393 15936985024244995028", "14671636 106 18413388748446992342", "14931854 50 17022897934873549227", "15183329 4 13117998890292006660", "15352257 5 18272370824734721510", "15510800 12 18261965123566565547", "16991971 28 18113622308617236312", "16992779 147 16413769709263309784", "1818759 1 18335707156496297539", "18335252 98 18343864404025710194", "18643901 69 18335422348355718557", "19302320 297 11671778291137083818", "20105231 36 17775291530965767126", "2026 5 18336828606696130650", "21267235 1 18408324397726121033", "21304304 249 18411982489975835815", "21623969 137 17632295615482529982", "21756936 100 10591753286523408133", "21867018 265 14562818794002900643", "23389318 12 17894917347789619004", "23424782 7 18412262814613071120", "23576562 1 15141257601462165475", "255183 451 18334575767653431844", "2838139 119 8141788487573023872", "3178227 256 15841832257564805778", "335507 130 18343297090280397828", "3383291 50 18335140925388777283", "3627633 1 18335136436805587437", "397638 26 12679458698859469990", "406291 66 18410854391314821011", "4339292 15 18187640281229005426", "4461854 278 18059581320755813511", "4760202 70 18261962946492828884", "5028188 123 18338243665966805492", "5385378 56 12607413169891611564", "54039377 194 18335423495829515371", "5718773 13 18341330080683097175", "5937810 71 12829474923731223375", "636775 72 8430315740708065679", "6691757 9 14476947983081314957", "6698420 124 10952051165096897284", "6712543 237 16343708746721102607", "9511036 111 17560227159425585599", "999808 66 18131911546352543917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 3167, 10, -2 }, { 303, 10, -2 }, { 122, 10, -2 }, { 1888, 10, -2 }, { 28, 10, -2 }, { -34, 10, -2 }, { -2973, 10, -2 }, { 165, 10, -2 }, { -363, 10, -2 }, { -115, 10, -2 }, { -41, 10, -2 }, { 39, 10, -2 }, { 27, 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 { 1199539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3199, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 38, 2, 37, 103, 70, 31, 94, 13, 93, 32, 42, 73, 7, 97, 56, 76, 80, 39, 48, 84, 78, 8, 27, 85, 34, 64, 69, 18, 57, 98, 82, 52, 99, 9, 21, 53, 72, 96, 5, 35, 36, 68, 33, 91, 105, 3, 62, 81, 43, 88, 89, 79, 26, 22, 24, 63, 92, 74, 30, 95, 11, 75, 41, 46, 60, 49, 90, 87, 102, 50, 86, 100, 58, 10, 104, 71, 83, 17, 16, 29, 15, 65, 47, 14, 4, 108, 55, 54, 101, 106, 59, 6, 20, 44, 107, 45, 25, 77, 12, 67, 19, 61, 40, 66, 23, 28 } } } } }, 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 -0.08", "10 0.1", "11 0.28", "12 0.28", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.44", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.56", "20 0.3", "21 0.34", "22 0.46", "23 0.2", "24 0.04", "25 0.23", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.84", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.57", "8 0.37", "9 0.37" } }, { 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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 acceptor", "5 1 7 23 24 25 rings", "6 10 13 14 15 17 18 rings", "6 2 5 8 9 11 12 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 1 } } }