PC-Compounds ::= { { id { id cid 5351387 }, 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 }, element { p, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 7, 8, 9, 14, 24, 15, 25, 16, 26, 20, 22, 27, 47, 48, 12, 13, 17, 18, 19, 21, 15, 28, 14, 29, 16, 16, 18, 30, 31, 20, 32, 22, 23, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 30, right 18, rtop 11, rbottom 31, 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 }, conformers { { x { { -14866, 10, -4 }, { 38054, 10, -4 }, { 1809, 10, -3 }, { 35432, 10, -4 }, { -24791, 10, -4 }, { -42675, 10, -4 }, { -17975, 10, -4 }, { -177, 10, -4 }, { -16255, 10, -4 }, { 13566, 10, -4 }, { -16794, 10, -4 }, { 12118, 10, -4 }, { 22188, 10, -4 }, { 29566, 10, -4 }, { 19498, 10, -4 }, { 28221, 10, -4 }, { 5773, 10, -4 }, { -7746, 10, -4 }, { -16497, 10, -4 }, { -25175, 10, -4 }, { -25771, 10, -4 }, { -34151, 10, -4 }, { -34449, 10, -4 }, { 51482, 10, -4 }, { 8029, 10, -4 }, { 33364, 10, -4 }, { -3806, 10, -3 }, { 5465, 10, -4 }, { 23254, 10, -4 }, { 11583, 10, -4 }, { -12425, 10, -4 }, { -9504, 10, -4 }, { -26115, 10, -4 }, { -41417, 10, -4 }, { 5702, 10, -3 }, { 51714, 10, -4 }, { 56278, 10, -4 }, { 10056, 10, -4 }, { 8132, 10, -4 }, { -1858, 10, -4 }, { 23349, 10, -4 }, { 41003, 10, -4 }, { 34439, 10, -4 }, { -45912, 10, -4 }, { -29055, 10, -4 }, { -36021, 10, -4 }, { -13873, 10, -4 }, { 7669, 10, -4 } }, y { { 27023, 10, -4 }, { 11663, 10, -4 }, { -1564, 10, -3 }, { 471, 10, -3 }, { 16979, 10, -4 }, { 1522, 10, -4 }, { 41304, 10, -4 }, { 23352, 10, -4 }, { 26963, 10, -4 }, { -15187, 10, -4 }, { -16465, 10, -4 }, { -18809, 10, -4 }, { -5035, 10, -4 }, { 1678, 10, -4 }, { -12097, 10, -4 }, { -1854, 10, -4 }, { -2228, 10, -3 }, { -22808, 10, -4 }, { -2628, 10, -4 }, { 3456, 10, -4 }, { -2422, 10, -3 }, { -4299, 10, -4 }, { -18138, 10, -4 }, { 7952, 10, -4 }, { -8867, 10, -4 }, { 18772, 10, -4 }, { 2954, 10, -4 }, { -26873, 10, -4 }, { -2232, 10, -4 }, { -27237, 10, -4 }, { -28532, 10, -4 }, { 3178, 10, -4 }, { -35018, 10, -4 }, { -2424, 10, -3 }, { 17004, 10, -4 }, { 1094, 10, -4 }, { 3321, 10, -4 }, { 1882, 10, -4 }, { -12794, 10, -4 }, { -10668, 10, -4 }, { 21764, 10, -4 }, { 24168, 10, -4 }, { 21484, 10, -4 }, { 7851, 10, -4 }, { 9168, 10, -4 }, { -6852, 10, -4 }, { 49388, 10, -4 }, { 27778, 10, -4 } }, z { { 8337, 10, -4 }, { 9201, 10, -4 }, { -24705, 10, -4 }, { -17479, 10, -4 }, { 432, 10, -4 }, { -14194, 10, -4 }, { 1389, 10, -4 }, { 2646, 10, -4 }, { 23283, 10, -4 }, { 11418, 10, -4 }, { 12833, 10, -4 }, { -1875, 10, -4 }, { 1523, 10, -3 }, { 5478, 10, -4 }, { -11625, 10, -4 }, { -7949, 10, -4 }, { 21719, 10, -4 }, { 22289, 10, -4 }, { 11103, 10, -4 }, { 2034, 10, -4 }, { 5494, 10, -4 }, { -5305, 10, -4 }, { -3574, 10, -4 }, { 12255, 10, -4 }, { -32207, 10, -4 }, { -18614, 10, -4 }, { -27614, 10, -4 }, { -4861, 10, -4 }, { 25681, 10, -4 }, { 29454, 10, -4 }, { 30258, 10, -4 }, { 1702, 10, -3 }, { 6724, 10, -4 }, { -9256, 10, -4 }, { 14892, 10, -4 }, { 20783, 10, -4 }, { 3574, 10, -4 }, { -32572, 10, -4 }, { -4241, 10, -3 }, { -27861, 10, -4 }, { -15339, 10, -4 }, { -12949, 10, -4 }, { -29158, 10, -4 }, { -33435, 10, -4 }, { -27952, 10, -4 }, { -3203, 10, -3 }, { 5135, 10, -4 }, { 6527, 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 "0051A7DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 867493, 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 { 50796, 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 { "10498660 4 18411699906770721563", "10673678 19 17608627459521797317", "11007060 377 15580951314020738956", "11370993 70 17458891704441370447", "11640471 11 17748824086001717731", "12156800 1 13590886295751533143", "12166972 35 17313661671778526634", "12553582 1 18339656619332549953", "12788726 201 18337403690053300729", "128993 33 17830480300480329705", "13965767 371 17024858269600638632", "17492 54 17771601706184327293", "18981168 100 17461192922059346242", "192875 21 18187361064830066328", "20465049 17 17259654459612583241", "20715895 44 17315607648867659973", "21731516 1 12463279263778378963", "22749437 52 17676209099613562134", "23557571 272 18342461468920185394", "23558518 356 18263650562805538665", "23559900 14 18333445435624721554", "3298306 158 17472697404379249613", "469060 322 17559085869721752575", "57527585 21 18057063477756161005", "6328613 192 16588306142343875902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51254, 10, -2 }, { 744, 10, -2 }, { 341, 10, -2 }, { 28, 10, -1 }, { 267, 10, -2 }, { 179, 10, -2 }, { -179, 10, -2 }, { 203, 10, -2 }, { -175, 10, -2 }, { -184, 10, -2 }, { 199, 10, -2 }, { 2, 10, -1 }, { 33, 10, -2 }, { -39, 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 { 1068979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2942, 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, 8, 11, 7, 9, 16, 6, 19, 18, 15, 10, 2, 12, 13, 20, 14, 17, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.51", "10 0.03", "11 0.03", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.08", "17 -0.18", "18 -0.18", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "47 0.5", "48 0.5", "5 -0.35", "6 -0.36", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "6 10 12 13 14 15 16 rings", "6 11 19 20 21 22 23 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 } } }