PC-Compounds ::= { { id { id cid 70617767 }, 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 }, element { 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21 }, aid2 { 4, 11, 20, 21, 20, 5, 6, 22, 7, 23, 24, 9, 25, 26, 8, 27, 28, 10, 29, 30, 31, 32, 12, 13, 14, 15, 16, 33, 34, 35, 36, 37, 17, 38, 18, 39, 40, 41, 42, 19, 43, 19, 44, 20, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 22, parity any, type tetrahedral }, planar { left 8, ltop 7, lbottom 29, right 10, rtop 12, rbottom 13, parity any, 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 }, conformers { { x { { -2267, 10, -4 }, { 59388, 10, -4 }, { 53019, 10, -4 }, { -10697, 10, -4 }, { -25152, 10, -4 }, { -9473, 10, -4 }, { -27842, 10, -4 }, { -41921, 10, -4 }, { -13713, 10, -4 }, { -52931, 10, -4 }, { 10514, 10, -4 }, { -66871, 10, -4 }, { -51935, 10, -4 }, { 12702, 10, -4 }, { 21348, 10, -4 }, { -74124, 10, -4 }, { 25725, 10, -4 }, { 3437, 10, -3 }, { 36559, 10, -4 }, { 50135, 10, -4 }, { 73169, 10, -4 }, { -7952, 10, -4 }, { -27303, 10, -4 }, { -32083, 10, -4 }, { -15502, 10, -4 }, { 948, 10, -4 }, { -21019, 10, -4 }, { -2565, 10, -3 }, { -43167, 10, -4 }, { -11863, 10, -4 }, { -24387, 10, -4 }, { -8069, 10, -4 }, { -66317, 10, -4 }, { -72683, 10, -4 }, { -54787, 10, -4 }, { -58805, 10, -4 }, { -42034, 10, -4 }, { 4387, 10, -4 }, { 19691, 10, -4 }, { -7533, 10, -3 }, { -68681, 10, -4 }, { -84095, 10, -4 }, { 2721, 10, -3 }, { 42492, 10, -4 }, { 79255, 10, -4 }, { 753, 10, -2 }, { 75616, 10, -4 } }, y { { -9322, 10, -4 }, { -34, 10, -3 }, { 20366, 10, -4 }, { -9776, 10, -4 }, { -7219, 10, -4 }, { -23459, 10, -4 }, { 7638, 10, -4 }, { 9839, 10, -4 }, { -34964, 10, -4 }, { 11535, 10, -4 }, { -4822, 10, -4 }, { 13342, 10, -4 }, { 11347, 10, -4 }, { 8041, 10, -4 }, { -13095, 10, -4 }, { 86, 10, -4 }, { 12628, 10, -4 }, { -8506, 10, -4 }, { 4355, 10, -4 }, { 9134, 10, -4 }, { 3191, 10, -4 }, { -2167, 10, -4 }, { -12838, 10, -4 }, { -10743, 10, -4 }, { -23643, 10, -4 }, { -25126, 10, -4 }, { 1131, 10, -3 }, { 13662, 10, -4 }, { 9779, 10, -4 }, { -44502, 10, -4 }, { -3456, 10, -3 }, { -3503, 10, -3 }, { 18393, 10, -4 }, { 19967, 10, -4 }, { 21129, 10, -4 }, { 3865, 10, -4 }, { 8962, 10, -4 }, { 14686, 10, -4 }, { -23124, 10, -4 }, { -5124, 10, -4 }, { -6525, 10, -4 }, { 1786, 10, -4 }, { 22695, 10, -4 }, { -15296, 10, -4 }, { -533, 10, -3 }, { 5371, 10, -4 }, { 11788, 10, -4 } }, z { { -6445, 10, -4 }, { -1912, 10, -4 }, { 587, 10, -3 }, { 5041, 10, -4 }, { 572, 10, -4 }, { 11852, 10, -4 }, { -2061, 10, -4 }, { -6849, 10, -4 }, { 2819, 10, -4 }, { 725, 10, -4 }, { -4504, 10, -4 }, { -4815, 10, -4 }, { 15751, 10, -4 }, { 431, 10, -4 }, { -7463, 10, -4 }, { -6614, 10, -4 }, { 2409, 10, -4 }, { -5485, 10, -4 }, { -546, 10, -4 }, { 1529, 10, -4 }, { -306, 10, -4 }, { 12457, 10, -4 }, { -861, 10, -3 }, { 8312, 10, -4 }, { 21007, 10, -4 }, { 14826, 10, -4 }, { -9831, 10, -4 }, { 682, 10, -3 }, { -17667, 10, -4 }, { 7872, 10, -4 }, { 459, 10, -4 }, { -6556, 10, -4 }, { -1454, 10, -3 }, { 1706, 10, -4 }, { 1977, 10, -3 }, { 19855, 10, -4 }, { 19678, 10, -4 }, { 2614, 10, -4 }, { -11302, 10, -4 }, { 294, 10, -3 }, { -13441, 10, -4 }, { -10801, 10, -4 }, { 6227, 10, -4 }, { -7922, 10, -4 }, { -3444, 10, -4 }, { 10201, 10, -4 }, { -6613, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04358AA700000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 515148, 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 { 30447, 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 17676492764928706700", "10595046 47 17846216614746226149", "10906281 52 18200894919091412840", "11089746 13 17489868246105742568", "12236239 1 17703791375958060621", "12596602 18 15430330156260386853", "13533116 47 18336542699581799890", "13631057 29 18341889745699206903", "13673619 4 7853575720987932558", "13968360 50 16558753382332801694", "14251764 18 18408600357648286206", "14350574 20 8430315732217604310", "15183329 4 18272652324811186744", "15527383 91 11314033469787888743", "15716309 27 11674877796913725984", "15849732 13 17312824874562268780", "15927050 60 18334573542465084474", "18335252 98 18201722873444606623", "20157964 124 18272653419838014623", "20281389 69 18333445439423920340", "20567600 254 18260260837804270677", "20645477 56 18333450945407937383", "21033648 29 18058436777085995880", "21150785 3 15410892968192464940", "21236236 1 18338236068085359931", "22224240 67 18259703394246875053", "23035841 295 11887951051738639861", "23198884 109 17132116827729589677", "23402539 116 18411696612609738599", "23402655 69 17918273147130692517", "23559900 14 18342175596735486584", "23622692 88 17312823787898613093", "2838139 119 18202279195314086477", "2916195 48 18410291402553505369", "3009799 131 15410890760768958296", "335352 9 18413392034450454076", "3545911 37 18413388735003148773", "4073 2 18261956366423517850", "4325135 7 18201716267773940277", "465052 167 7925623427631343529", "5104073 3 18408040727826262074", "5283156 175 13614528441654137124", "5385378 56 18189338978668700379", "56616090 46 18408044017892379934", "59755656 215 18340211804427614302", "59755656 520 18333723637541018471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 1812, 10, -2 }, { 233, 10, -2 }, { 96, 10, -2 }, { 304, 10, -2 }, { 219, 10, -2 }, { 21, 10, -2 }, { -1069, 10, -2 }, { -111, 10, -2 }, { 73, 10, -2 }, { 51, 10, -2 }, { 84, 10, -2 }, { 4, 10, -2 }, { 61, 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 { 829128, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2456, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 7, 21, 87, 66, 108, 33, 106, 20, 80, 28, 90, 23, 67, 96, 109, 49, 53, 85, 105, 29, 58, 47, 43, 120, 55, 44, 51, 133, 113, 124, 39, 60, 83, 64, 100, 136, 71, 69, 40, 18, 54, 125, 27, 86, 91, 107, 34, 119, 61, 17, 30, 75, 1, 104, 62, 72, 70, 25, 22, 50, 126, 32, 102, 103, 130, 93, 38, 6, 82, 68, 35, 41, 16, 118, 94, 121, 110, 8, 73, 45, 48, 78, 111, 99, 132, 101, 131, 95, 59, 24, 37, 98, 5, 114, 11, 81, 13, 57, 129, 3, 74, 92, 135, 15, 46, 112, 115, 123, 36, 97, 4, 88, 10, 79, 116, 9, 128, 31, 89, 63, 77, 117, 2, 84, 52, 65, 134, 26, 127, 76, 56, 14, 122, 42, 19, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 -0.28", "11 0.08", "12 0.14", "13 0.14", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.43", "20 0.63", "21 0.28", "29 0.15", "3 -0.57", "38 0.15", "39 0.15", "4 0.28", "43 0.15", "44 0.15", "7 0.14", "8 -0.29" } }, { 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 { 9, 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 { "6", "1 1 acceptor", "1 13 hydrophobe", "1 16 hydrophobe", "1 3 acceptor", "1 9 hydrophobe", "6 11 14 15 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }