PC-Compounds ::= { { id { id cid 3661 }, 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 }, element { o, o, o, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 13, 13, 16, 41, 5, 6, 12, 7, 9, 22, 8, 10, 23, 8, 24, 25, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 15, 16, 36, 17, 18, 37, 38, 19, 39, 20, 40, 21, 42, 21, 43, 44 }, order { single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 16, 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 }, conformers { { x { { -201, 10, -4 }, { 2418, 10, -4 }, { 30605, 10, -4 }, { -4011, 10, -3 }, { -37039, 10, -4 }, { -34622, 10, -4 }, { -40301, 10, -4 }, { -38697, 10, -4 }, { -21995, 10, -4 }, { -1933, 10, -3 }, { -13238, 10, -4 }, { -54395, 10, -4 }, { 6671, 10, -4 }, { 2042, 10, -3 }, { 28246, 10, -4 }, { 28024, 10, -4 }, { 374, 10, -2 }, { 25969, 10, -4 }, { 44577, 10, -4 }, { 33147, 10, -4 }, { 42451, 10, -4 }, { -42726, 10, -4 }, { -38327, 10, -4 }, { -33814, 10, -4 }, { -50653, 10, -4 }, { -48285, 10, -4 }, { -31357, 10, -4 }, { -1969, 10, -3 }, { -19996, 10, -4 }, { -16859, 10, -4 }, { -14579, 10, -4 }, { -1225, 10, -3 }, { -58009, 10, -4 }, { -56167, 10, -4 }, { -60552, 10, -4 }, { 18498, 10, -4 }, { 3758, 10, -3 }, { 22117, 10, -4 }, { 39118, 10, -4 }, { 18993, 10, -4 }, { 37816, 10, -4 }, { 51827, 10, -4 }, { 31536, 10, -4 }, { 48051, 10, -4 } }, y { { 506, 10, -4 }, { 21035, 10, -4 }, { 25649, 10, -4 }, { -3672, 10, -4 }, { 8416, 10, -4 }, { -14496, 10, -4 }, { 4501, 10, -4 }, { -10718, 10, -4 }, { 11151, 10, -4 }, { -14119, 10, -4 }, { -61, 10, -3 }, { -5237, 10, -4 }, { 11962, 10, -4 }, { 11684, 10, -4 }, { -66, 10, -3 }, { 24693, 10, -4 }, { -6078, 10, -4 }, { -61, 10, -2 }, { -17404, 10, -4 }, { -17426, 10, -4 }, { -23078, 10, -4 }, { 17189, 10, -4 }, { -24402, 10, -4 }, { 9449, 10, -4 }, { 7134, 10, -4 }, { -15339, 10, -4 }, { -13884, 10, -4 }, { 20293, 10, -4 }, { 13423, 10, -4 }, { -16314, 10, -4 }, { -22087, 10, -4 }, { -428, 10, -4 }, { 3082, 10, -4 }, { -14388, 10, -4 }, { -5685, 10, -4 }, { 11288, 10, -4 }, { 25105, 10, -4 }, { 33436, 10, -4 }, { -1707, 10, -4 }, { -1819, 10, -4 }, { 19482, 10, -4 }, { -21801, 10, -4 }, { -21815, 10, -4 }, { -31887, 10, -4 } }, z { { 4106, 10, -4 }, { -5999, 10, -4 }, { -9266, 10, -4 }, { 9019, 10, -4 }, { 114, 10, -3 }, { 633, 10, -4 }, { -13315, 10, -4 }, { -13652, 10, -4 }, { 3098, 10, -4 }, { 2538, 10, -4 }, { -1474, 10, -4 }, { 11642, 10, -4 }, { 1038, 10, -4 }, { 7655, 10, -4 }, { 3464, 10, -4 }, { 4709, 10, -4 }, { 12265, 10, -4 }, { -9021, 10, -4 }, { 8423, 10, -4 }, { -12862, 10, -4 }, { -414, 10, -3 }, { 4424, 10, -4 }, { 3499, 10, -4 }, { -20617, 10, -4 }, { -15791, 10, -4 }, { -16286, 10, -4 }, { -21133, 10, -4 }, { -2451, 10, -4 }, { 1366, 10, -3 }, { 13017, 10, -4 }, { -3324, 10, -4 }, { -12408, 10, -4 }, { 17787, 10, -4 }, { 17399, 10, -4 }, { 2601, 10, -4 }, { 18466, 10, -4 }, { 10045, 10, -4 }, { 7635, 10, -4 }, { 22054, 10, -4 }, { -16148, 10, -4 }, { -11377, 10, -4 }, { 1521, 10, -3 }, { -22666, 10, -4 }, { -7138, 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 "00000E4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546452, 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 { 30449, 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 { "10369192 42 17389956874283588612", "10498660 4 8934707894860829146", "10616163 171 18053102006112065014", "11405975 8 18412546492296263441", "11595378 159 15051741879909117698", "116883 192 18339640032232032876", "12107183 9 17984715415306280401", "12363563 72 18338520742342889346", "12553582 1 18338241457725809038", "12616971 3 18201718462085633059", "12633257 1 18272937119855853775", "13224815 77 18059292166492445703", "13296908 3 18114177570816697993", "13533116 47 18272649099749702659", "13544653 18 17988637459208139938", "13583140 156 15840968010817335593", "13675066 3 18060414690470662793", "13955234 65 18339926034273059544", "14252887 29 18272646819095714546", "14866123 147 16976754485688560690", "15163728 17 16445906269453180732", "15239154 128 11097855168440818911", "15422964 175 17985828130043293070", "15442244 35 18412546483300367712", "15788980 27 18336260171968634847", "15848702 151 18201153269753192399", "15885798 251 18411704253103525993", "17349148 13 17917709093381322795", "17492 89 18341329010883611831", "17804303 29 18409733919808400905", "17818456 19 17559969714099318345", "17844677 252 18113902658813928549", "1813 80 18187091619851056164", "18186145 218 17894346687657647001", "19141452 34 18131067113339132903", "193927 3 18411144605953607475", "19862831 5 14634869712849116982", "20281475 54 18201999971216158903", "20369508 70 18187640289417948506", "20645477 70 18409164441467824930", "20681651 13 17487903525990346147", "21756936 100 14402610097323651338", "221490 88 18336271235857182546", "2255824 54 18334297591368943730", "23503953 91 17775567541931511619", "23559900 14 18413100663204571856", "312423 11 18337403676862294265", "314173 41 18409453553234257874", "3421961 26 18412544301978720650", "5104073 3 18341337772932660427", "5161694 15 18114178631520645735", "5281201 14 18040715887376445413", "5924683 9 16844995884701505423", "633830 44 18113611296753696913", "7064713 232 16773790385651231415", "7364860 26 18341613763352554600", "8863177 126 17969238874454871579", "90127 26 17821726144072823889", "9709674 26 18337952401931361003", "9841814 1 18260820489317897688", "9971528 1 18202278074838857506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1094, 10, -2 }, { 244, 10, -2 }, { 123, 10, -2 }, { 486, 10, -2 }, { 81, 10, -2 }, { 14, 10, -2 }, { -456, 10, -2 }, { -108, 10, -2 }, { -29, 10, -1 }, { 38, 10, -2 }, { 2, 10, -1 }, { -2, 10, -1 }, { 13, 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 { 871341, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2281, 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, 74, 113, 33, 105, 96, 123, 67, 55, 16, 126, 13, 57, 111, 82, 91, 54, 106, 40, 80, 44, 112, 18, 121, 41, 119, 70, 73, 116, 93, 129, 88, 125, 103, 92, 109, 64, 8, 87, 66, 86, 114, 124, 20, 52, 58, 102, 110, 42, 24, 78, 11, 68, 77, 90, 107, 50, 28, 63, 9, 115, 10, 23, 2, 7, 12, 104, 6, 17, 53, 75, 61, 37, 69, 98, 29, 26, 30, 130, 71, 97, 48, 47, 117, 100, 5, 49, 85, 62, 27, 127, 118, 94, 76, 51, 95, 39, 84, 3, 46, 31, 101, 108, 59, 43, 65, 34, 15, 38, 72, 122, 120, 60, 99, 35, 32, 83, 79, 81, 36, 25, 89, 19, 22, 128, 45, 4, 14, 21, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "11 0.28", "12 0.27", "13 0.66", "14 0.2", "15 -0.14", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.68", "39 0.15", "4 -0.81", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "5 0.27", "6 0.27" } }, { 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 { 62, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "6 15 17 18 19 20 21 rings", "8 4 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }