PC-Compounds ::= { { id { id cid 53326327 }, 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, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 13, 15, 7, 8, 13, 11, 14, 15, 9, 10, 46, 12, 18, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 13, 43, 44, 15, 16, 45, 17, 19, 20, 47, 48, 18, 21, 22, 23, 49, 25, 26, 24, 50, 27, 28, 24, 51, 52, 29, 53, 30, 54, 31, 55, 32, 56, 33, 57, 33, 58, 34, 59, 34, 60, 61, 62 }, order { double, double, single, single, single, single, single, 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, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 16, bottom 15, below 45, 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 { { -28173, 10, -4 }, { -7837, 10, -4 }, { -47139, 10, -4 }, { -11134, 10, -4 }, { -75379, 10, -4 }, { 18774, 10, -4 }, { -53514, 10, -4 }, { -56104, 10, -4 }, { -66337, 10, -4 }, { -68817, 10, -4 }, { -24924, 10, -4 }, { 9459, 10, -4 }, { -33476, 10, -4 }, { -6192, 10, -4 }, { -3815, 10, -4 }, { 14943, 10, -4 }, { 7397, 10, -4 }, { 17625, 10, -4 }, { -15216, 10, -4 }, { 25399, 10, -4 }, { 11744, 10, -4 }, { 27102, 10, -4 }, { -10858, 10, -4 }, { 2634, 10, -4 }, { 21667, 10, -4 }, { 38827, 10, -4 }, { 2315, 10, -3 }, { 39912, 10, -4 }, { 31362, 10, -4 }, { 48523, 10, -4 }, { 32011, 10, -4 }, { 48773, 10, -4 }, { 44791, 10, -4 }, { 44822, 10, -4 }, { -55728, 10, -4 }, { -46815, 10, -4 }, { -51055, 10, -4 }, { -58516, 10, -4 }, { -71425, 10, -4 }, { -63923, 10, -4 }, { -75724, 10, -4 }, { -66466, 10, -4 }, { -27897, 10, -4 }, { -25778, 10, -4 }, { 8135, 10, -4 }, { -83698, 10, -4 }, { 19075, 10, -4 }, { 6871, 10, -4 }, { -25879, 10, -4 }, { 22255, 10, -4 }, { -18036, 10, -4 }, { 6055, 10, -4 }, { 11235, 10, -4 }, { 41874, 10, -4 }, { 13149, 10, -4 }, { 43255, 10, -4 }, { 28456, 10, -4 }, { 58979, 10, -4 }, { 28912, 10, -4 }, { 58755, 10, -4 }, { 52341, 10, -4 }, { 51716, 10, -4 } }, y { { -13235, 10, -4 }, { -11523, 10, -4 }, { -4597, 10, -4 }, { 2683, 10, -4 }, { 67, 10, -4 }, { -217, 10, -4 }, { 4094, 10, -4 }, { -14357, 10, -4 }, { 10302, 10, -4 }, { -7693, 10, -4 }, { 5424, 10, -4 }, { -11081, 10, -4 }, { -5008, 10, -4 }, { 9212, 10, -4 }, { -6653, 10, -4 }, { -23533, 10, -4 }, { 12437, 10, -4 }, { 1053, 10, -3 }, { 12783, 10, -4 }, { -30381, 10, -4 }, { 18282, 10, -4 }, { 2165, 10, -3 }, { 18775, 10, -4 }, { 21408, 10, -4 }, { -40247, 10, -4 }, { -26864, 10, -4 }, { 3489, 10, -3 }, { 18807, 10, -4 }, { -46598, 10, -4 }, { -33213, 10, -4 }, { 45289, 10, -4 }, { 29204, 10, -4 }, { -43081, 10, -4 }, { 42444, 10, -4 }, { -2157, 10, -4 }, { 12046, 10, -4 }, { -19578, 10, -4 }, { -21836, 10, -4 }, { 15804, 10, -4 }, { 17531, 10, -4 }, { -15379, 10, -4 }, { -1164, 10, -4 }, { 15589, 10, -4 }, { 4317, 10, -4 }, { -13249, 10, -4 }, { 4564, 10, -4 }, { -2114, 10, -3 }, { -30736, 10, -4 }, { 10896, 10, -4 }, { 20478, 10, -4 }, { 21288, 10, -4 }, { 25964, 10, -4 }, { -4306, 10, -3 }, { -19207, 10, -4 }, { 37497, 10, -4 }, { 8574, 10, -4 }, { -54276, 10, -4 }, { -30476, 10, -4 }, { 55603, 10, -4 }, { 26991, 10, -4 }, { -48024, 10, -4 }, { 5054, 10, -3 } }, z { { -5817, 10, -4 }, { 22464, 10, -4 }, { 4445, 10, -4 }, { 4365, 10, -4 }, { 3601, 10, -4 }, { 8366, 10, -4 }, { 14394, 10, -4 }, { -1753, 10, -4 }, { 8878, 10, -4 }, { -6939, 10, -4 }, { 8431, 10, -4 }, { 5871, 10, -4 }, { 1691, 10, -4 }, { -7449, 10, -4 }, { 11863, 10, -4 }, { 12779, 10, -4 }, { -9346, 10, -4 }, { 1336, 10, -4 }, { -17664, 10, -4 }, { 4406, 10, -4 }, { -21381, 10, -4 }, { 4335, 10, -4 }, { -29511, 10, -4 }, { -31421, 10, -4 }, { -472, 10, -3 }, { 5771, 10, -4 }, { 243, 10, -3 }, { 906, 10, -3 }, { -12482, 10, -4 }, { -199, 10, -3 }, { 525, 10, -3 }, { 11881, 10, -4 }, { -11116, 10, -4 }, { 9976, 10, -4 }, { 23132, 10, -4 }, { 1772, 10, -3 }, { -9946, 10, -4 }, { 5901, 10, -4 }, { 16865, 10, -4 }, { 986, 10, -4 }, { -10566, 10, -4 }, { -15436, 10, -4 }, { 5678, 10, -4 }, { 1929, 10, -3 }, { -4809, 10, -4 }, { -21, 10, -3 }, { 22673, 10, -4 }, { 14679, 10, -4 }, { -16943, 10, -4 }, { -23101, 10, -4 }, { -37267, 10, -4 }, { -40663, 10, -4 }, { -5896, 10, -4 }, { 12854, 10, -4 }, { -916, 10, -4 }, { 10546, 10, -4 }, { -19593, 10, -4 }, { -927, 10, -4 }, { 3839, 10, -4 }, { 15545, 10, -4 }, { -17159, 10, -4 }, { 12184, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032DB1F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1186593, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18262799713480882344", "10906281 52 17459477812906216725", "11297750 10 17969491616110401140", "11445158 3 18130217151642321159", "11607047 141 18199766777828794571", "11763715 3 17765179188795939070", "12107183 9 17912093755140450889", "12422481 6 17531794887673076277", "12539765 74 18127140885849346644", "13540713 4 17969482845560758541", "14068700 675 17987239919473154131", "15324884 4 17824006577879922474", "15420108 30 18122050177382826698", "15684973 49 17617389810357553676", "15775530 1 17825365423975210500", "15840311 113 18409452450166355753", "15911013 46 18335708183046404259", "17980427 26 17558241462119702264", "1813 80 18116157671231788655", "19319366 153 17987793154495388376", "1979834 28 18114184198051683389", "21033648 29 17907573980054931096", "22182313 1 17604412034339513317", "2260408 40 18260550043785794805", "23559900 14 18410293597324330051", "27425 322 17912925273198447092", "4017518 198 18124042488748090540", "4149490 64 18336266829959625115", "437815 12 18193841440504114679", "5080951 261 17255078735264491232", "5171179 24 18262794056417505629", "5309563 4 18197216941481331910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66804, 10, -2 }, { 1332, 10, -2 }, { 621, 10, -2 }, { 206, 10, -2 }, { 2755, 10, -2 }, { 211, 10, -2 }, { -165, 10, -2 }, { 256, 10, -2 }, { 373, 10, -2 }, { -1524, 10, -2 }, { -71, 10, -2 }, { 2, 10, -1 }, { -119, 10, -2 }, { 231, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1457729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 20, 23, 9, 12, 11, 10, 16, 27, 13, 18, 19, 30, 21, 15, 28, 4, 6, 22, 29, 5, 17, 26, 24, 7, 14, 3, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "49", "1 -0.57", "10 0.27", "11 0.36", "12 0.31", "13 0.57", "14 0.12", "15 0.57", "16 0.14", "17 0.09", "18 0.28", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.48", "46 0.36", "49 0.15", "5 -0.9", "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", "59 0.15", "6 -0.7", "60 0.15", "61 0.15", "62 0.15", "7 0.3", "8 0.3", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "6 14 17 19 21 23 24 rings", "6 20 25 26 29 30 33 rings", "6 22 27 28 31 32 34 rings", "6 3 5 7 8 9 10 rings", "7 4 6 12 14 15 17 18 rings" } } }, count { heavy-atom 34, 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 2 } } }