PC-Compounds ::= { { id { id cid 44454306 }, 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, 60, 61, 62 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 31, 11, 12, 13, 15, 16, 20, 10, 17, 14, 17, 48, 10, 19, 8, 9, 10, 32, 9, 33, 34, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 21, 43, 44, 45, 46, 47, 18, 19, 23, 24, 22, 25, 49, 50, 51, 28, 26, 52, 27, 53, 29, 54, 27, 55, 56, 30, 57, 30, 58, 59, 60, 61, 62 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 21, bottom 11, below 43, parity counterclockwise, type tetrahedral } }, 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, 60, 61, 62 }, conformers { { x { { 51954, 10, -4 }, { 10494, 10, -4 }, { 37484, 10, -4 }, { -27405, 10, -4 }, { -26532, 10, -4 }, { -47594, 10, -4 }, { -28169, 10, -4 }, { -27795, 10, -4 }, { -15217, 10, -4 }, { -34807, 10, -4 }, { -3643, 10, -4 }, { 14031, 10, -4 }, { 1896, 10, -3 }, { -12776, 10, -4 }, { 28668, 10, -4 }, { 33757, 10, -4 }, { -33759, 10, -4 }, { -46931, 10, -4 }, { -53641, 10, -4 }, { 51015, 10, -4 }, { -9867, 10, -4 }, { 58061, 10, -4 }, { -53353, 10, -4 }, { -66841, 10, -4 }, { 57455, 10, -4 }, { -66548, 10, -4 }, { -73297, 10, -4 }, { 71546, 10, -4 }, { 70941, 10, -4 }, { 77987, 10, -4 }, { 45823, 10, -4 }, { -29203, 10, -4 }, { -28821, 10, -4 }, { -32002, 10, -4 }, { -11054, 10, -4 }, { -7794, 10, -4 }, { -6485, 10, -4 }, { -5355, 10, -4 }, { 7851, 10, -4 }, { 12329, 10, -4 }, { 17354, 10, -4 }, { 16418, 10, -4 }, { -11556, 10, -4 }, { 31004, 10, -4 }, { 30011, 10, -4 }, { 35652, 10, -4 }, { 39642, 10, -4 }, { -29151, 10, -4 }, { -10693, 10, -4 }, { 19, 10, -3 }, { -17005, 10, -4 }, { -48519, 10, -4 }, { -72346, 10, -4 }, { 52348, 10, -4 }, { -71558, 10, -4 }, { -83603, 10, -4 }, { 77103, 10, -4 }, { 75969, 10, -4 }, { 8849, 10, -3 }, { 4127, 10, -3 }, { 53301, 10, -4 }, { 37984, 10, -4 } }, y { { 3399, 10, -4 }, { -13933, 10, -4 }, { -4603, 10, -4 }, { 5436, 10, -4 }, { -17564, 10, -4 }, { 17608, 10, -4 }, { 29316, 10, -4 }, { 40901, 10, -4 }, { 33325, 10, -4 }, { 16608, 10, -4 }, { -13652, 10, -4 }, { -1931, 10, -4 }, { -14887, 10, -4 }, { -18256, 10, -4 }, { -2364, 10, -4 }, { -15763, 10, -4 }, { -5801, 10, -4 }, { -6133, 10, -4 }, { 6197, 10, -4 }, { -1141, 10, -4 }, { -32495, 10, -4 }, { 2814, 10, -4 }, { -18, 10, -1 }, { 6265, 10, -4 }, { -1672, 10, -4 }, { -17641, 10, -4 }, { -5493, 10, -4 }, { 6237, 10, -4 }, { 1751, 10, -4 }, { 5706, 10, -4 }, { 15767, 10, -4 }, { 31888, 10, -4 }, { 50865, 10, -4 }, { 39751, 10, -4 }, { 27116, 10, -4 }, { 38192, 10, -4 }, { -3747, 10, -4 }, { -20537, 10, -4 }, { -1078, 10, -4 }, { 7135, 10, -4 }, { -6253, 10, -4 }, { -23901, 10, -4 }, { -11774, 10, -4 }, { 718, 10, -3 }, { -10388, 10, -4 }, { -25193, 10, -4 }, { -16183, 10, -4 }, { -24908, 10, -4 }, { -39651, 10, -4 }, { -33333, 10, -4 }, { -35567, 10, -4 }, { -27715, 10, -4 }, { 15644, 10, -4 }, { -4848, 10, -4 }, { -26787, 10, -4 }, { -5125, 10, -4 }, { 9319, 10, -4 }, { 1305, 10, -4 }, { 8362, 10, -4 }, { 14599, 10, -4 }, { 23743, 10, -4 }, { 18421, 10, -4 } }, z { { -21317, 10, -4 }, { 739, 10, -4 }, { 1373, 10, -4 }, { 7046, 10, -4 }, { 39, 10, -2 }, { 2056, 10, -4 }, { 10355, 10, -4 }, { 826, 10, -4 }, { 3921, 10, -4 }, { 6219, 10, -4 }, { -2996, 10, -4 }, { 8416, 10, -4 }, { -11217, 10, -4 }, { 8436, 10, -4 }, { 12872, 10, -4 }, { -7411, 10, -4 }, { 3223, 10, -4 }, { -1268, 10, -4 }, { -1688, 10, -4 }, { 2224, 10, -4 }, { 13118, 10, -4 }, { -9146, 10, -4 }, { -5209, 10, -4 }, { -613, 10, -3 }, { 14585, 10, -4 }, { -9605, 10, -4 }, { -10065, 10, -4 }, { -8154, 10, -4 }, { 15578, 10, -4 }, { 4208, 10, -4 }, { -24892, 10, -4 }, { 20868, 10, -4 }, { 4956, 10, -4 }, { -9092, 10, -4 }, { -3923, 10, -4 }, { 10134, 10, -4 }, { -6779, 10, -4 }, { -11401, 10, -4 }, { 1742, 10, -3 }, { 2448, 10, -4 }, { -17815, 10, -4 }, { -16927, 10, -4 }, { 17198, 10, -4 }, { 17755, 10, -4 }, { 20241, 10, -4 }, { -2108, 10, -4 }, { -16622, 10, -4 }, { -2582, 10, -4 }, { 486, 10, -3 }, { 1736, 10, -3 }, { 20845, 10, -4 }, { -4888, 10, -4 }, { -6582, 10, -4 }, { 23631, 10, -4 }, { -12629, 10, -4 }, { -13477, 10, -4 }, { -16969, 10, -4 }, { 25194, 10, -4 }, { 4979, 10, -4 }, { -34764, 10, -4 }, { -25406, 10, -4 }, { -17728, 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 "02A651A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1183162, 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 { 50929, 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 { "10087517 78 18410853244020255505", "10670039 82 18411703162472099832", "11135609 149 15839882703506433012", "12082328 90 16056606430111338706", "12596602 18 17095530620652976747", "12788726 201 18409448068270526777", "13402501 40 18201994438939904449", "13560911 43 17894628171546669541", "14068700 675 18410572916222416949", "14415361 349 17274807105050751407", "15131766 46 16155417492086009918", "15183329 4 18411703192584032120", "15348495 7 12324536366999061510", "15419008 47 17703783738794345320", "15961568 22 18412825767954468781", "15968369 153 17988074620972003752", "18336668 15 18187082871693881293", "18608769 82 18130781282790615939", "19611394 137 18118690048632665099", "21049683 271 18261108609205165829", "21150785 3 15985104128569810446", "21639891 77 17897738780383868579", "23516275 100 18128524054730522920", "249057 25 18113904840741782540", "3633792 109 17386273308123975987", "3918712 181 18410288112545753440", "4093350 32 14707192302174819000", "4197921 191 18260828185967863472", "44249763 50 17560504201705459926", "44880568 143 17703798006945013472", "46194498 28 17489868263127557552", "497634 4 17060065809291737171", "563151 74 15285356180952054153", "6371009 1 18333453144642650988", "999808 66 11815608731612950733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60719, 10, -2 }, { 2183, 10, -2 }, { 324, 10, -2 }, { 152, 10, -2 }, { 1338, 10, -2 }, { 258, 10, -2 }, { -52, 10, -2 }, { 149, 10, -2 }, { -431, 10, -2 }, { -492, 10, -2 }, { 63, 10, -2 }, { 241, 10, -2 }, { 11, 10, -2 }, { -147, 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 { 1306973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3345, 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 { 1, 51, 96, 112, 15, 8, 29, 20, 104, 43, 94, 87, 26, 61, 90, 100, 105, 14, 37, 113, 18, 46, 110, 58, 7, 73, 66, 98, 120, 62, 117, 55, 24, 21, 38, 23, 91, 16, 44, 65, 108, 32, 13, 49, 95, 106, 59, 27, 19, 74, 85, 42, 80, 121, 118, 89, 45, 57, 115, 93, 107, 33, 79, 82, 114, 75, 102, 69, 28, 35, 48, 41, 47, 111, 5, 101, 88, 17, 2, 56, 92, 103, 116, 109, 63, 83, 53, 97, 52, 76, 36, 6, 39, 86, 68, 67, 78, 54, 50, 70, 81, 40, 99, 84, 11, 119, 31, 60, 71, 72, 64, 77, 3, 30, 12, 25, 4, 22, 34, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.59", "11 0.27", "12 0.27", "13 0.27", "14 0.37", "15 0.37", "16 0.37", "17 0.41", "19 0.31", "2 -0.81", "20 0.1", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 0.28", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "4 -0.62", "48 0.4", "5 -0.87", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 -0.07", "8 -0.2", "9 -0.2" } }, { 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 { 88, 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 { "10", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 5 donor", "3 4 5 17 cation", "3 4 6 10 cation", "6 18 19 23 24 26 27 rings", "6 2 3 12 13 15 16 rings", "6 20 22 25 28 29 30 rings", "6 4 6 10 17 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }