PC-Compounds ::= { { id { id cid 49787118 }, 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 }, element { cl, cl, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 22 }, aid2 { 18, 22, 12, 16, 15, 21, 16, 17, 9, 9, 13, 11, 14, 16, 13, 23, 17, 21, 18, 20, 24, 19, 22, 19, 20, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, 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 }, conformers { { x { { 57118, 10, -4 }, { -71416, 10, -4 }, { -7964, 10, -4 }, { -40581, 10, -4 }, { -229, 10, -3 }, { -24414, 10, -4 }, { 54013, 10, -4 }, { 51665, 10, -4 }, { 48466, 10, -4 }, { 14648, 10, -4 }, { 25003, 10, -4 }, { -21238, 10, -4 }, { 3817, 10, -3 }, { 17461, 10, -4 }, { -48297, 10, -4 }, { 616, 10, -4 }, { -2924, 10, -3 }, { 40981, 10, -4 }, { -43462, 10, -4 }, { 30627, 10, -4 }, { -27365, 10, -4 }, { -62503, 10, -4 }, { 22809, 10, -4 }, { 9608, 10, -4 }, { -49565, 10, -4 }, { 32649, 10, -4 }, { -22502, 10, -4 }, { -6304, 10, -3 }, { -67606, 10, -4 } }, y { { -14841, 10, -4 }, { 3331, 10, -4 }, { -5087, 10, -4 }, { 11229, 10, -4 }, { 9996, 10, -4 }, { -19098, 10, -4 }, { 13496, 10, -4 }, { 2024, 10, -3 }, { 12778, 10, -4 }, { -2297, 10, -4 }, { 6875, 10, -4 }, { -2088, 10, -4 }, { 3148, 10, -4 }, { -15194, 10, -4 }, { 407, 10, -3 }, { 1679, 10, -4 }, { -9909, 10, -4 }, { -975, 10, -3 }, { -6057, 10, -4 }, { -18921, 10, -4 }, { 7761, 10, -4 }, { 8639, 10, -4 }, { 16948, 10, -4 }, { -22579, 10, -4 }, { -11605, 10, -4 }, { -29017, 10, -4 }, { 14084, 10, -4 }, { 19556, 10, -4 }, { 457, 10, -3 } }, z { { -8095, 10, -4 }, { -12315, 10, -4 }, { -4502, 10, -4 }, { -7833, 10, -4 }, { 12186, 10, -4 }, { 13593, 10, -4 }, { 13128, 10, -4 }, { -763, 10, -3 }, { 1916, 10, -4 }, { 854, 10, -4 }, { 2655, 10, -4 }, { -2618, 10, -4 }, { -48, 10, -4 }, { -3655, 10, -4 }, { 1195, 10, -4 }, { 3718, 10, -4 }, { 7082, 10, -4 }, { -4556, 10, -4 }, { 8544, 10, -4 }, { -636, 10, -3 }, { -9278, 10, -4 }, { 2019, 10, -4 }, { 6139, 10, -4 }, { -503, 10, -3 }, { 1557, 10, -3 }, { -9846, 10, -4 }, { -16574, 10, -4 }, { 2595, 10, -4 }, { 10806, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02F7B0EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634412, 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 { 40681, 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 17676770954292424185", "10835480 77 18410292548845738297", "11287383 113 18261114084048706336", "12236239 1 16630526220123380171", "12516196 113 17275099522712282313", "12616971 3 17774995765804505558", "12730499 353 18408610240326219618", "12916748 109 17894631431257710485", "13533116 47 18059857220837800418", "13668630 136 17131834235692208583", "13760787 5 17704073984399799686", "14341114 176 18334021591884912645", "14528608 73 17632577166792848360", "15183329 4 18337391544017039291", "15375358 24 18408325492510433546", "15475509 35 12247408839489652996", "15961568 22 17531255014906121484", "16079462 125 18261384555620105973", "17834072 33 17632854239728780663", "17844677 252 18339931419634527581", "18222031 100 14692571022138673832", "200 152 17703790271465689474", "20612939 158 18272376356388536374", "20645477 56 17967534566959199119", "20645477 70 18131354064277943886", "21150785 3 16343698872105913441", "21267235 1 18059301959329389894", "221357 26 18342174427687055189", "23081809 10 17489590035256515595", "23402539 116 17530960328203221099", "23557571 272 17894918369226827662", "23559900 14 18335424552143550354", "239999 70 18409453566467364790", "26918003 58 18412830166085362882", "29717793 49 17203615843837427430", "300161 21 18272646870039209771", "3004659 81 18340769252338258890", "335352 9 18272091578946440222", "3545911 37 18260552199173392998", "4073 2 18187652443642997082", "4340502 62 18040434377924133786", "5104073 3 18408326570504969098", "5283173 99 18262800653223885505", "542803 24 16773801385373199227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41629, 10, -2 }, { 1638, 10, -2 }, { 17, 10, -1 }, { 109, 10, -2 }, { 873, 10, -2 }, { 1, 10, -1 }, { 7, 10, -2 }, { -331, 10, -2 }, { -325, 10, -2 }, { -229, 10, -2 }, { 4, 10, -2 }, { 56, 10, -2 }, { 1, 10, -2 }, { 136, 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 { 875589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2353, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 79, 114, 32, 86, 105, 26, 136, 23, 91, 153, 109, 3, 100, 75, 96, 14, 108, 90, 156, 81, 145, 64, 107, 88, 68, 12, 135, 38, 44, 18, 102, 69, 133, 28, 45, 150, 47, 139, 41, 13, 118, 138, 124, 51, 152, 72, 128, 59, 5, 151, 63, 17, 117, 61, 71, 143, 2, 127, 129, 110, 137, 4, 126, 144, 40, 125, 58, 67, 131, 87, 112, 111, 132, 50, 94, 155, 20, 54, 142, 154, 77, 49, 8, 35, 22, 62, 106, 149, 115, 30, 134, 9, 104, 33, 6, 120, 121, 55, 10, 80, 34, 113, 70, 78, 73, 123, 116, 39, 7, 89, 83, 101, 97, 141, 15, 42, 85, 99, 31, 76, 157, 82, 95, 119, 37, 98, 147, 11, 48, 43, 29, 74, 57, 148, 21, 66, 92, 65, 146, 140, 36, 46, 25, 122, 27, 56, 130, 60, 16, 52, 84, 19, 93, 24, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.09", "11 -0.15", "12 0.09", "13 0.13", "14 -0.15", "15 -0.06", "16 0.63", "17 0.54", "18 0.18", "19 -0.14", "2 -0.29", "20 -0.15", "21 -0.07", "22 0.43", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.23", "4 -0.15", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.52", "9 0.91" } }, { 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 { 5, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 10 11 13 14 18 20 rings", "6 4 12 15 17 19 21 rings" } } }, count { heavy-atom 22, 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 1 } } }