PC-Compounds ::= { { id { id cid 542036 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 8, 14, 11, 15, 6, 23, 24, 6, 7, 16, 17, 9, 18, 8, 10, 12, 19, 20, 21, 11, 22, 13, 13, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 9, below 18, 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 }, conformers { { x { { 3719, 10, -3 }, { -10868, 10, -4 }, { 24861, 10, -4 }, { -40878, 10, -4 }, { -20886, 10, -4 }, { -27094, 10, -4 }, { -6303, 10, -4 }, { -2088, 10, -4 }, { -2623, 10, -3 }, { 2659, 10, -4 }, { 16165, 10, -4 }, { 11418, 10, -4 }, { 20547, 10, -4 }, { -5524, 10, -4 }, { 27032, 10, -4 }, { -26774, 10, -4 }, { -2164, 10, -3 }, { -21688, 10, -4 }, { -15859, 10, -4 }, { -3113, 10, -3 }, { -31082, 10, -4 }, { -634, 10, -4 }, { -46415, 10, -4 }, { -44934, 10, -4 }, { 15393, 10, -4 }, { -13893, 10, -4 }, { 1553, 10, -4 }, { -1259, 10, -4 }, { 17834, 10, -4 }, { 30508, 10, -4 }, { 34715, 10, -4 } }, y { { 7882, 10, -4 }, { 23471, 10, -4 }, { -1838, 10, -3 }, { -15353, 10, -4 }, { -2244, 10, -4 }, { -12744, 10, -4 }, { 369, 10, -4 }, { 13091, 10, -4 }, { -8207, 10, -4 }, { -10167, 10, -4 }, { -7926, 10, -4 }, { 15333, 10, -4 }, { 4825, 10, -4 }, { 36158, 10, -4 }, { -26108, 10, -4 }, { 7002, 10, -4 }, { -566, 10, -3 }, { -2223, 10, -3 }, { -7374, 10, -4 }, { -15421, 10, -4 }, { 1508, 10, -4 }, { -201, 10, -2 }, { -6845, 10, -4 }, { -22082, 10, -4 }, { 25027, 10, -4 }, { 43217, 10, -4 }, { 39915, 10, -4 }, { 35949, 10, -4 }, { -31298, 10, -4 }, { -19825, 10, -4 }, { -33579, 10, -4 } }, z { { 3464, 10, -4 }, { -707, 10, -4 }, { -4442, 10, -4 }, { -2248, 10, -4 }, { -8116, 10, -4 }, { 1231, 10, -4 }, { -5191, 10, -4 }, { -1643, 10, -4 }, { 1577, 10, -3 }, { -6138, 10, -4 }, { -347, 10, -3 }, { 1024, 10, -4 }, { 11, 10, -3 }, { 3014, 10, -4 }, { 7341, 10, -4 }, { -7655, 10, -4 }, { -18534, 10, -4 }, { 304, 10, -4 }, { 19171, 10, -4 }, { 22416, 10, -4 }, { 17258, 10, -4 }, { -9064, 10, -4 }, { -1313, 10, -4 }, { 4245, 10, -4 }, { 385, 10, -3 }, { 3268, 10, -4 }, { -4455, 10, -4 }, { 13101, 10, -4 }, { 10219, 10, -4 }, { 156, 10, -2 }, { 5168, 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 "0008455400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 495272, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10219947 1 18267868478361997708", "108231 29 18190463955151942138", "10967382 1 18267581493184768086", "11471102 22 18338524152256765707", "11578080 2 17129547277471514529", "13140716 1 18125715691414805792", "14178342 30 17903902380328203434", "14252887 29 18129957778604368230", "14790565 3 18123200248992045340", "15490181 8 16828952093916694420", "16945 1 18340200894836265836", "193761 8 18268145353819248004", "20201158 50 18187926239360405611", "20344682 10 18338507664267563432", "20511035 2 17912628121822610156", "20645476 183 17253742389863763942", "20871998 22 18413396440121671927", "21061003 4 18266179607169503961", "21501502 16 18266459806809745196", "2334 1 18340483366319248668", "23526113 38 18117529947631380687", "23558518 356 18190745224038982568", "2748010 2 18270674247806227772", "3071541 236 17689146816687786964", "54173680 148 18123186797016239534", "568465 68 17898302837641883443", "81228 2 18189341182045042577", "8809292 202 18191305974921552191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29384, 10, -2 }, { 535, 10, -2 }, { 319, 10, -2 }, { 94, 10, -2 }, { 101, 10, -2 }, { 219, 10, -2 }, { -23, 10, -2 }, { -326, 10, -2 }, { -82, 10, -2 }, { -49, 10, -2 }, { -53, 10, -2 }, { 41, 10, -2 }, { -26, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 590179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 176, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 25, 22, 30, 9, 2, 8, 23, 15, 29, 18, 13, 28, 7, 19, 6, 16, 10, 24, 21, 12, 14, 27, 5, 4, 31, 26, 17, 20, 11, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 -0.15", "11 0.08", "12 -0.15", "13 0.18", "14 0.28", "15 0.28", "2 -0.36", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "3 -0.36", "4 -0.99", "5 0.14", "6 0.27", "7 -0.14", "8 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }