PC-Compounds ::= { { id { id cid 30479 }, 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 }, element { s, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14 }, aid2 { 13, 14, 12, 6, 12, 13, 5, 8, 13, 24, 25, 8, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 27, 28 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -35144, 10, -4 }, { 9579, 10, -4 }, { -1115, 10, -3 }, { 222, 10, -3 }, { -11664, 10, -4 }, { -18562, 10, -4 }, { 23881, 10, -4 }, { 8923, 10, -4 }, { 29969, 10, -4 }, { 27887, 10, -4 }, { 28444, 10, -4 }, { 2501, 10, -4 }, { -17642, 10, -4 }, { -39241, 10, -4 }, { 29287, 10, -4 }, { 40669, 10, -4 }, { 25261, 10, -4 }, { 27082, 10, -4 }, { 21784, 10, -4 }, { 38358, 10, -4 }, { 39346, 10, -4 }, { 25696, 10, -4 }, { 24133, 10, -4 }, { -14912, 10, -4 }, { -16507, 10, -4 }, { -34963, 10, -4 }, { -50105, 10, -4 }, { -35501, 10, -4 } }, y { { -1985, 10, -4 }, { 20247, 10, -4 }, { 9922, 10, -4 }, { -13979, 10, -4 }, { -13513, 10, -4 }, { 21694, 10, -4 }, { -3652, 10, -4 }, { -3078, 10, -4 }, { 4835, 10, -4 }, { 1935, 10, -4 }, { -18213, 10, -4 }, { 10452, 10, -4 }, { -2076, 10, -4 }, { -12592, 10, -4 }, { 15616, 10, -4 }, { 2655, 10, -4 }, { 2677, 10, -4 }, { 12807, 10, -4 }, { -2421, 10, -4 }, { -476, 10, -4 }, { -18977, 10, -4 }, { -22507, 10, -4 }, { -24552, 10, -4 }, { 27985, 10, -4 }, { 26042, 10, -4 }, { -8578, 10, -4 }, { -13057, 10, -4 }, { -2274, 10, -3 } }, z { { 4588, 10, -4 }, { -2103, 10, -4 }, { 989, 10, -4 }, { 2522, 10, -4 }, { 3755, 10, -4 }, { 308, 10, -4 }, { -687, 10, -4 }, { 639, 10, -4 }, { 10505, 10, -4 }, { -1437, 10, -3 }, { 609, 10, -4 }, { -333, 10, -4 }, { 2981, 10, -4 }, { -9405, 10, -4 }, { 883, 10, -3 }, { 11547, 10, -4 }, { 2017, 10, -3 }, { -15171, 10, -4 }, { -2237, 10, -3 }, { -16568, 10, -4 }, { -271, 10, -4 }, { 10318, 10, -4 }, { -7231, 10, -4 }, { 7451, 10, -4 }, { -868, 10, -3 }, { -18634, 10, -4 }, { -10529, 10, -4 }, { -7803, 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 "0000770F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 48271, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11132069 177 18411979131300477313", "11206711 2 18334579018874375509", "11769659 78 18272646831558655347", "12032990 46 18337398149202311555", "12932764 1 18202289073733137842", "14144814 61 18409453587282441731", "14251717 144 18340198708703290783", "14289901 80 15554448526372221955", "14325111 11 18337393734002071104", "14576447 43 18127682945361233151", "14993402 34 18341055197964552727", "16945 1 18336272330846762210", "18186145 218 18060706074005470979", "19026448 4 16271932601372856083", "193761 8 17545043061936289899", "20201158 50 18335982055508656683", "20281475 54 18408611374487443763", "20559304 39 18333454248570058320", "20645477 70 18337666542352288343", "21501502 16 18265902367119984098", "21501925 9 18341042029758048107", "2334 1 17688596373700295659", "23402539 116 18340194228772858750", "23402655 69 18410291394058347733", "23463225 33 18190184494509839274", "23552423 10 18045230580761760492", "2748010 2 18265615372888680606", "3248919 1 17821453447497310106", "581208 293 18341890839644034888", "7364860 26 18198347449339444048", "8030462 33 18334304153720431814", "81228 2 18335423435098755633" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26617, 10, -2 }, { 599, 10, -2 }, { 188, 10, -2 }, { 95, 10, -2 }, { 303, 10, -2 }, { 43, 10, -2 }, { 18, 10, -2 }, { -184, 10, -2 }, { 57, 10, -2 }, { 9, 10, -2 }, { 5, 10, -2 }, { -35, 10, -2 }, { -4, 10, -2 }, { -28, 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 { 529093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1616, 10, -1 } } } } }, 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 { 2, 1, 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 { "13", "1 -0.37", "12 0.63", "13 0.65", "14 0.23", "2 -0.57", "24 0.36", "25 0.36", "3 -0.11", "4 -0.45", "5 -0.45", "6 -0.73", "7 0.06", "8 0.39" } }, { 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 { 2, 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 14 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 6 donor", "4 7 9 10 11 hydrophobe", "6 3 4 5 8 12 13 rings" } } }, count { heavy-atom 14, 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 } } }