PC-Compounds ::= { { id { id cid 9360061 }, 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, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 13, 16, 18, 8, 16, 43, 13, 16, 17, 18, 19, 20, 21, 22, 23, 9, 10, 13, 11, 31, 32, 12, 33, 34, 14, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 18, 44, 45, 21, 46, 47, 22, 48, 49, 50, 51, 52, 53, 24, 25, 26, 27, 28, 54, 29, 30, 55, 56, 57, 29, 58, 59, 60, 61, 62 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -28373, 10, -4 }, { -31066, 10, -4 }, { -10022, 10, -4 }, { -46611, 10, -4 }, { -25895, 10, -4 }, { 979, 10, -3 }, { 35963, 10, -4 }, { -47294, 10, -4 }, { -49777, 10, -4 }, { -5687, 10, -3 }, { -64457, 10, -4 }, { -6216, 10, -3 }, { -3277, 10, -3 }, { -71607, 10, -4 }, { -74432, 10, -4 }, { -34049, 10, -4 }, { -11947, 10, -4 }, { -4051, 10, -4 }, { 17227, 10, -4 }, { 18241, 10, -4 }, { 27682, 10, -4 }, { 28671, 10, -4 }, { 48645, 10, -4 }, { 6047, 10, -3 }, { 50124, 10, -4 }, { 7302, 10, -3 }, { 5932, 10, -3 }, { 62673, 10, -4 }, { 74121, 10, -4 }, { 85434, 10, -4 }, { -44254, 10, -4 }, { -45524, 10, -4 }, { -51762, 10, -4 }, { -6539, 10, -3 }, { -69822, 10, -4 }, { -64772, 10, -4 }, { -65236, 10, -4 }, { -54308, 10, -4 }, { -65839, 10, -4 }, { -81201, 10, -4 }, { -79167, 10, -4 }, { -81846, 10, -4 }, { -54524, 10, -4 }, { -1035, 10, -3 }, { -9162, 10, -4 }, { 22124, 10, -4 }, { 10669, 10, -4 }, { 12245, 10, -4 }, { 2314, 10, -3 }, { 227, 10, -2 }, { 33912, 10, -4 }, { 23795, 10, -4 }, { 35547, 10, -4 }, { 41333, 10, -4 }, { 59918, 10, -4 }, { 67229, 10, -4 }, { 4995, 10, -3 }, { 6353, 10, -3 }, { 8382, 10, -3 }, { 94176, 10, -4 }, { 87482, 10, -4 }, { 8456, 10, -3 } }, y { { 14501, 10, -4 }, { -31409, 10, -4 }, { -9611, 10, -4 }, { -14615, 10, -4 }, { -8653, 10, -4 }, { -10959, 10, -4 }, { -483, 10, -4 }, { -82, 10, -4 }, { 4852, 10, -4 }, { 486, 10, -3 }, { 4944, 10, -4 }, { 19084, 10, -4 }, { 3129, 10, -4 }, { 17917, 10, -4 }, { 19742, 10, -4 }, { -19573, 10, -4 }, { -9597, 10, -4 }, { -10059, 10, -4 }, { -11717, 10, -4 }, { -11434, 10, -4 }, { -592, 10, -4 }, { -285, 10, -4 }, { 5431, 10, -4 }, { -1846, 10, -4 }, { 19136, 10, -4 }, { 4231, 10, -4 }, { -16363, 10, -4 }, { 25213, 10, -4 }, { 1776, 10, -3 }, { -3521, 10, -4 }, { -1594, 10, -4 }, { 14875, 10, -4 }, { 439, 10, -3 }, { -2014, 10, -4 }, { -3754, 10, -4 }, { 4072, 10, -4 }, { 22765, 10, -4 }, { 25872, 10, -4 }, { 26492, 10, -4 }, { 18205, 10, -4 }, { 29552, 10, -4 }, { 12334, 10, -4 }, { -2062, 10, -3 }, { -18789, 10, -4 }, { -736, 10, -4 }, { -21529, 10, -4 }, { -11173, 10, -4 }, { -10648, 10, -4 }, { -21247, 10, -4 }, { 9122, 10, -4 }, { -219, 10, -3 }, { 9472, 10, -4 }, { -1619, 10, -4 }, { 25166, 10, -4 }, { -17687, 10, -4 }, { -22259, 10, -4 }, { -2084, 10, -3 }, { 3575, 10, -3 }, { 22649, 10, -4 }, { 3035, 10, -4 }, { -10704, 10, -4 }, { -8815, 10, -4 } }, z { { -6224, 10, -4 }, { -5747, 10, -4 }, { 12899, 10, -4 }, { -1367, 10, -4 }, { -6894, 10, -4 }, { 874, 10, -4 }, { -342, 10, -4 }, { -1043, 10, -4 }, { 13263, 10, -4 }, { -11973, 10, -4 }, { 1751, 10, -3 }, { -10136, 10, -4 }, { -5006, 10, -4 }, { 13804, 10, -4 }, { -1063, 10, -4 }, { -4803, 10, -4 }, { -10723, 10, -4 }, { 2114, 10, -4 }, { -11712, 10, -4 }, { 12778, 10, -4 }, { -1248, 10, -3 }, { 12443, 10, -4 }, { -681, 10, -4 }, { 2131, 10, -4 }, { -3902, 10, -4 }, { 1741, 10, -4 }, { 5583, 10, -4 }, { -429, 10, -3 }, { -1469, 10, -4 }, { 4719, 10, -4 }, { 2025, 10, -3 }, { 14667, 10, -4 }, { -21693, 10, -4 }, { -1289, 10, -3 }, { 13555, 10, -4 }, { 28447, 10, -4 }, { -2001, 10, -3 }, { -6631, 10, -4 }, { 1749, 10, -3 }, { 19121, 10, -4 }, { -2395, 10, -4 }, { -4306, 10, -4 }, { 734, 10, -4 }, { -16427, 10, -4 }, { -16496, 10, -4 }, { -11937, 10, -4 }, { -2042, 10, -3 }, { 219, 10, -2 }, { 12882, 10, -4 }, { -13569, 10, -4 }, { -21362, 10, -4 }, { 13631, 10, -4 }, { 20881, 10, -4 }, { -6093, 10, -4 }, { 16435, 10, -4 }, { 833, 10, -4 }, { 2126, 10, -4 }, { -6781, 10, -4 }, { -1828, 10, -4 }, { 5551, 10, -4 }, { -3285, 10, -4 }, { 14265, 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 "008ED2BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902835, 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 { 45673, 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 { "10 15 18186805768587448681", "10066227 112 18412823585994907737", "10554248 39 17917428683825592742", "10670039 82 17203609255584715545", "11200772 48 15769769170073919757", "11297750 10 17127879498953588247", "11315181 36 17704069616692281787", "11456790 92 17749380461162315680", "11475781 23 18060148643485893694", "11646440 116 16660363697220773804", "12236239 1 18260543441993766590", "12516196 113 11025794302096825574", "12539765 74 18410582803764341582", "12760667 363 8502368937046953725", "13685833 64 9223229658889510148", "14849402 71 17459761496002767452", "14933364 13 18335137618299998438", "15183329 4 16988563493926193392", "15461852 350 17703503380978201071", "15510800 12 7853573564487673488", "1577012 14 18409163342457188214", "15778101 99 18411418431852098143", "16989713 51 17059202834551452695", "20105231 36 14562528454361097960", "2026 5 10663820772040194397", "21033648 29 17969219113858682736", "21130935 74 18186800305495199962", "21150785 3 12391509780446447160", "21756936 100 18040434404453553883", "21781051 124 13623529022981519048", "22149856 69 14635144569661110508", "23569943 247 17169246184660133274", "23576562 1 16414617406146337816", "24771293 8 17896034520465698508", "2747138 104 15791731906122346060", "2838139 119 18412538825426465748", "3009799 131 15267344037775006226", "3178227 256 15647054872321500748", "3633792 109 18202289087762933758", "4073 2 17895195567107688490", "4093350 32 18186800236965400042", "4098825 35 18410855469082405274", "437815 12 12967127211905961307", "44555599 121 18411986879559272440", "504843 32 17917989512356028703", "5385378 56 17095516258910352914", "5718773 13 10737292363795295489", "5758199 1 17531245067450003018", "59682541 35 17749399169949724993", "6328613 192 18342175574469554177", "9689198 14 18186241718700465200", "9953998 17 16732988613932013521", "999808 66 10879989198982585749" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 254, 10, -1 }, { 232, 10, -2 }, { 131, 10, -2 }, { 1146, 10, -2 }, { 5, 10, -2 }, { 26, 10, -2 }, { 1435, 10, -2 }, { 356, 10, -2 }, { -73, 10, -2 }, { -36, 10, -2 }, { -156, 10, -2 }, { 2, 10, -2 }, { -122, 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 { 1228353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 89, 130, 22, 54, 51, 48, 102, 85, 112, 125, 94, 101, 86, 75, 138, 113, 45, 135, 97, 23, 42, 26, 99, 36, 57, 124, 132, 120, 82, 103, 39, 118, 133, 9, 96, 19, 111, 62, 110, 109, 34, 61, 100, 58, 16, 72, 126, 98, 7, 20, 35, 127, 59, 114, 129, 40, 122, 43, 115, 92, 14, 52, 46, 67, 77, 95, 17, 56, 136, 21, 88, 128, 87, 131, 27, 107, 90, 32, 10, 47, 123, 71, 108, 104, 79, 30, 69, 84, 31, 68, 11, 53, 66, 73, 38, 8, 105, 28, 63, 12, 91, 74, 44, 83, 13, 80, 24, 55, 78, 6, 134, 25, 50, 64, 4, 116, 60, 33, 29, 37, 106, 93, 117, 41, 15, 2, 65, 70, 5, 119, 137, 18, 121, 76, 81, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "13 0.57", "16 0.69", "17 0.36", "18 0.57", "19 0.3", "2 -0.57", "20 0.3", "21 0.37", "22 0.37", "23 0.1", "24 -0.14", "25 -0.15", "26 -0.14", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "4 -0.73", "43 0.37", "5 -0.42", "54 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 -0.84", "8 0.36" } }, { 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 { 68, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 7 cation", "5 4 5 8 13 16 rings", "6 23 24 25 26 28 29 rings", "6 6 7 19 20 21 22 rings", "7 8 9 10 11 12 14 15 rings" } } }, count { heavy-atom 30, 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 2 } } }