PC-Compounds ::= { { id { id cid 3081137 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 10, 14, 13, 28, 4, 11, 21, 5, 7, 15, 6, 16, 17, 8, 9, 18, 19, 20, 10, 22, 12, 23, 13, 24, 25, 26, 13, 27, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 7, below 15, 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 { { -27467, 10, -4 }, { -37306, 10, -4 }, { 39998, 10, -4 }, { 26089, 10, -4 }, { 17393, 10, -4 }, { 2753, 10, -4 }, { 25729, 10, -4 }, { -5654, 10, -4 }, { -2004, 10, -4 }, { -19179, 10, -4 }, { 40923, 10, -4 }, { -15529, 10, -4 }, { -24117, 10, -4 }, { -21627, 10, -4 }, { 22491, 10, -4 }, { 21069, 10, -4 }, { 17909, 10, -4 }, { 32878, 10, -4 }, { 28275, 10, -4 }, { 15879, 10, -4 }, { 43774, 10, -4 }, { -1224, 10, -4 }, { 4576, 10, -4 }, { 51397, 10, -4 }, { 35188, 10, -4 }, { 3801, 10, -3 }, { -19314, 10, -4 }, { -41747, 10, -4 }, { -1765, 10, -3 }, { -14163, 10, -4 }, { -29647, 10, -4 } }, y { { 15457, 10, -4 }, { -10533, 10, -4 }, { 2002, 10, -4 }, { -1007, 10, -4 }, { -701, 10, -4 }, { -3295, 10, -4 }, { -14584, 10, -4 }, { 7379, 10, -4 }, { -16304, 10, -4 }, { 4981, 10, -4 }, { 149, 10, -2 }, { -18703, 10, -4 }, { -8061, 10, -4 }, { 28469, 10, -4 }, { 6497, 10, -4 }, { -804, 10, -3 }, { 8979, 10, -4 }, { -14846, 10, -4 }, { -22756, 10, -4 }, { -16612, 10, -4 }, { -5249, 10, -4 }, { 17275, 10, -4 }, { -24666, 10, -4 }, { 18108, 10, -4 }, { 2269, 10, -3 }, { 14457, 10, -4 }, { -28885, 10, -4 }, { -2047, 10, -4 }, { 31218, 10, -4 }, { 29459, 10, -4 }, { 35571, 10, -4 } }, z { { 2932, 10, -4 }, { 2289, 10, -4 }, { 1677, 10, -4 }, { 5188, 10, -4 }, { -7513, 10, -4 }, { -4882, 10, -4 }, { 12207, 10, -4 }, { -2166, 10, -4 }, { -5237, 10, -4 }, { 259, 10, -4 }, { -4957, 10, -4 }, { -2809, 10, -4 }, { -61, 10, -4 }, { 3072, 10, -4 }, { 1235, 10, -3 }, { -14825, 10, -4 }, { -12632, 10, -4 }, { 20517, 10, -4 }, { 5365, 10, -4 }, { 16521, 10, -4 }, { -4415, 10, -4 }, { -2013, 10, -4 }, { -7417, 10, -4 }, { -4825, 10, -4 }, { 183, 10, -4 }, { -15494, 10, -4 }, { -3085, 10, -4 }, { 4006, 10, -4 }, { -6756, 10, -4 }, { 11027, 10, -4 }, { 5347, 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 "002F03B100000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 386736, 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 { "10608611 8 18272652333606849476", "12186901 62 18201732755625933788", "12251169 10 18190174581793619122", "12346645 44 18335137639795992282", "12932764 1 17060329730373306862", "13380535 76 18124588687764580501", "13764800 53 18202006477896667713", "13839132 238 18200881655868146436", "13897977 58 18338241577858111020", "14144814 61 18408601452980939218", "14325111 11 18411981325912688438", "15219456 202 17917438579414515510", "15442244 35 18264485092669252930", "15669948 3 18342731961813271422", "15775835 57 18408605829536848272", "16945 1 18342739637120237463", "17834072 32 18339645512304717569", "18186145 218 17773891804453278556", "19422 9 18261108548226401530", "201361 129 18261110751760713810", "20510252 161 18272093790089329545", "20871998 184 18272654575511362415", "21501502 16 18338511937332917450", "21524375 3 17983847896342252349", "21652331 79 18268430307666915680", "22445834 79 18114454591944159778", "23236772 104 18187363254915104450", "23402539 116 18200867474530012247", "23559900 14 18129103312520557958", "23598294 1 18411413994860562465", "2748010 2 18125456211034371735", "3312278 4 18115868679518835130", "7097593 13 17972021553716749466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 648, 10, -2 }, { 232, 10, -2 }, { 86, 10, -2 }, { 42, 10, -1 }, { 113, 10, -2 }, { 8, 10, -2 }, { 166, 10, -2 }, { 65, 10, -2 }, { -151, 10, -2 }, { 19, 10, -2 }, { 44, 10, -2 }, { -16, 10, -2 }, { -82, 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 { 549741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 16, 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 { 36, 25, 16, 7, 35, 47, 11, 26, 34, 13, 18, 49, 39, 8, 28, 15, 17, 31, 22, 42, 4, 46, 40, 14, 44, 48, 23, 30, 21, 12, 43, 24, 6, 2, 27, 5, 41, 29, 33, 38, 19, 37, 3, 10, 20, 45, 32, 1, 9 } } } } }, 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 -0.36", "10 0.08", "11 0.27", "12 -0.15", "13 0.08", "14 0.28", "2 -0.53", "21 0.36", "22 0.15", "23 0.15", "27 0.15", "28 0.45", "3 -0.9", "4 0.27", "5 0.14", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "6 6 8 9 10 12 13 rings" } } }, count { heavy-atom 14, 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 3 } } }