PC-Compound ::= { id { id cid 4122720 }, 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 }, element { s, f, f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 7, 8, 9, 30, 29, 29, 29, 35, 15, 21, 11, 13, 15, 12, 14, 36, 17, 37, 38, 16, 39, 40, 41, 42, 43, 18, 19, 20, 44, 45, 46, 22, 23, 21, 47, 24, 48, 25, 26, 49, 27, 50, 25, 51, 52, 28, 29, 28, 53, 54, 31, 32, 33, 55, 34, 56, 35, 57, 35, 58 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 12, bottom 14, below 36, parity any, 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 }, conformers { { x { { 21733, 10, -4 }, { -12515, 10, -4 }, { -4663, 10, -4 }, { 2218, 10, -4 }, { 77867, 10, -4 }, { -21097, 10, -4 }, { 2221, 10, -3 }, { 14661, 10, -4 }, { 18002, 10, -4 }, { -28404, 10, -4 }, { -3346, 10, -3 }, { -47153, 10, -4 }, { -26265, 10, -4 }, { -2341, 10, -3 }, { -25415, 10, -4 }, { -1257, 10, -3 }, { -5754, 10, -3 }, { -27743, 10, -4 }, { -1405, 10, -4 }, { -11015, 10, -4 }, { 11315, 10, -4 }, { -1758, 10, -3 }, { -4012, 10, -3 }, { 1705, 10, -4 }, { 1287, 10, -3 }, { -19796, 10, -4 }, { -42337, 10, -4 }, { -32174, 10, -4 }, { -8935, 10, -4 }, { 38556, 10, -4 }, { 46876, 10, -4 }, { 43516, 10, -4 }, { 60156, 10, -4 }, { 56795, 10, -4 }, { 65115, 10, -4 }, { -34686, 10, -4 }, { -50769, 10, -4 }, { -46653, 10, -4 }, { -34069, 10, -4 }, { -27091, 10, -4 }, { -23141, 10, -4 }, { -13325, 10, -4 }, { -26281, 10, -4 }, { -5893, 10, -3 }, { -672, 10, -2 }, { -54801, 10, -4 }, { -2506, 10, -4 }, { -19624, 10, -4 }, { -7936, 10, -4 }, { -48083, 10, -4 }, { 2916, 10, -4 }, { 22755, 10, -4 }, { -5197, 10, -3 }, { -34091, 10, -4 }, { 43251, 10, -4 }, { 37251, 10, -4 }, { 66642, 10, -4 }, { 60667, 10, -4 } }, y { { 4442, 10, -4 }, { -52405, 10, -4 }, { -34427, 10, -4 }, { -4035, 10, -3 }, { -1206, 10, -3 }, { 5635, 10, -4 }, { 20814, 10, -4 }, { -593, 10, -4 }, { 576, 10, -4 }, { 13229, 10, -4 }, { 10589, 10, -4 }, { 17155, 10, -4 }, { 27294, 10, -4 }, { 15446, 10, -4 }, { 3477, 10, -4 }, { 32021, 10, -4 }, { 12596, 10, -4 }, { -10625, 10, -4 }, { 24125, 10, -4 }, { 44309, 10, -4 }, { 28519, 10, -4 }, { -18118, 10, -4 }, { -165, 10, -2 }, { 48704, 10, -4 }, { 40807, 10, -4 }, { -31486, 10, -4 }, { -29867, 10, -4 }, { -3736, 10, -3 }, { -39501, 10, -4 }, { -504, 10, -4 }, { -2033, 10, -4 }, { -288, 10, -3 }, { -5936, 10, -4 }, { -6782, 10, -4 }, { -831, 10, -3 }, { -162, 10, -4 }, { 14373, 10, -4 }, { 28088, 10, -4 }, { 33664, 10, -4 }, { 28451, 10, -4 }, { 26331, 10, -4 }, { 11695, 10, -4 }, { 11667, 10, -4 }, { 1755, 10, -4 }, { 17246, 10, -4 }, { 15414, 10, -4 }, { 14763, 10, -4 }, { 50564, 10, -4 }, { -13554, 10, -4 }, { -10785, 10, -4 }, { 58271, 10, -4 }, { 44277, 10, -4 }, { -34443, 10, -4 }, { -47757, 10, -4 }, { -165, 10, -4 }, { -1672, 10, -4 }, { -7111, 10, -4 }, { -8614, 10, -4 } }, z { { 43, 10, -2 }, { -9663, 10, -4 }, { -18912, 10, -4 }, { 847, 10, -4 }, { -2999, 10, -4 }, { 23433, 10, -4 }, { 3652, 10, -4 }, { -7317, 10, -4 }, { 1778, 10, -3 }, { 2402, 10, -4 }, { -10867, 10, -4 }, { -13041, 10, -4 }, { 5838, 10, -4 }, { -2126, 10, -3 }, { 12115, 10, -4 }, { 1896, 10, -4 }, { -2872, 10, -4 }, { 8614, 10, -4 }, { 4645, 10, -4 }, { -4517, 10, -4 }, { 979, 10, -4 }, { 2685, 10, -4 }, { 11231, 10, -4 }, { -8183, 10, -4 }, { -5436, 10, -4 }, { -624, 10, -4 }, { 792, 10, -3 }, { 1993, 10, -4 }, { -6972, 10, -4 }, { 2117, 10, -4 }, { 13207, 10, -4 }, { -10702, 10, -4 }, { 11481, 10, -4 }, { -1243, 10, -3 }, { -1339, 10, -4 }, { -12414, 10, -4 }, { -2303, 10, -3 }, { -13127, 10, -4 }, { 1643, 10, -4 }, { 16721, 10, -4 }, { -2219, 10, -3 }, { -19247, 10, -4 }, { -31147, 10, -4 }, { -3297, 10, -4 }, { -51, 10, -2 }, { 7335, 10, -4 }, { 9913, 10, -4 }, { -6718, 10, -4 }, { 654, 10, -4 }, { 15924, 10, -4 }, { -13179, 10, -4 }, { -832, 10, -3 }, { 9974, 10, -4 }, { -511, 10, -4 }, { 23275, 10, -4 }, { -19494, 10, -4 }, { 20111, 10, -4 }, { -2241, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003EE86000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828574, 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 { 35538, 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 { "10483366 6 18337940226537509341", "11014199 57 18124594451611308858", "11285246 1 17980441811383430247", "11513181 2 17194342824466968918", "12788726 201 17970061154496799352", "14068700 675 18201435939041917671", "14114206 34 17240478121988853040", "14117953 113 18412548708715548951", "14251757 5 18335699425591724044", "14279260 333 17894630310962701018", "14674994 50 17845639447796940847", "15320294 125 17824248316383309570", "15448158 6 17907865354935734071", "15927050 60 17548131130949597661", "19311894 1 18410007771556512026", "19319366 153 17531523170534430706", "19930381 70 18122060906469659497", "19958102 18 18198067989324699286", "20511986 3 17458616758490585704", "20764821 26 18338812185669578293", "20775438 99 17191460966331344855", "20775530 9 17981329202659656806", "21796203 349 17829935170509555608", "23559900 14 18337947999764508217", "3027735 51 18125714583181907121", "3383291 50 18412820287976989235", "340366 18 18336828688373901081", "4280585 95 18335697243843887304", "4394409 98 18115866300233755949", "4409770 3 18262796259646213796", "5085150 59 18193259811468780704", "508706 21 18198070187957175044", "56638632 33 17983864663931317995", "70251023 43 18045504372326958755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66658, 10, -2 }, { 1233, 10, -2 }, { 672, 10, -2 }, { 151, 10, -2 }, { 2179, 10, -2 }, { 81, 10, -2 }, { 4, 10, -2 }, { 554, 10, -2 }, { 22, 10, -2 }, { -556, 10, -2 }, { 196, 10, -2 }, { -28, 10, -2 }, { 17, 10, -2 }, { 88, 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 { 1417504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 99, 3, 35, 111, 18, 36, 88, 80, 68, 42, 43, 57, 103, 62, 65, 2, 48, 100, 84, 112, 32, 109, 69, 76, 7, 46, 77, 44, 86, 19, 15, 73, 4, 21, 33, 51, 67, 12, 85, 58, 79, 20, 107, 102, 90, 66, 28, 55, 92, 41, 104, 96, 83, 98, 34, 97, 105, 8, 30, 81, 25, 71, 40, 47, 17, 38, 39, 13, 72, 70, 31, 49, 5, 95, 6, 75, 89, 10, 50, 53, 74, 82, 23, 22, 110, 37, 45, 94, 60, 59, 54, 16, 101, 9, 87, 93, 56, 52, 108, 91, 29, 63, 64, 61, 27, 24, 14, 11, 106, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 1.49", "10 -0.66", "11 0.3", "13 0.44", "15 0.54", "16 -0.14", "18 0.09", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.01", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "4 -0.34", "47 0.15", "48 0.15", "49 0.15", "5 -0.19", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.27", "8 -0.65", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 17 hydrophobe", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "6 16 19 20 21 24 25 rings", "6 18 22 23 26 27 28 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }