PC-Compounds ::= { { id { id cid 9571002 }, 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 }, element { o, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11 }, aid2 { 3, 11, 4, 5, 9, 10, 6, 12, 13, 7, 14, 15, 8, 16, 17, 8, 10, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 1, right 10, rtop 7, rbottom 22, parity same, 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 }, conformers { { x { { 35055, 10, -4 }, { -20756, 10, -4 }, { 21947, 10, -4 }, { -28431, 10, -4 }, { -6522, 10, -4 }, { -23437, 10, -4 }, { -798, 10, -4 }, { -8464, 10, -4 }, { -26301, 10, -4 }, { 13739, 10, -4 }, { 43968, 10, -4 }, { -27677, 10, -4 }, { -39066, 10, -4 }, { -972, 10, -4 }, { -509, 10, -3 }, { -27421, 10, -4 }, { -27275, 10, -4 }, { -4143, 10, -4 }, { -20728, 10, -4 }, { -36682, 10, -4 }, { -26071, 10, -4 }, { 17475, 10, -4 }, { 42407, 10, -4 }, { 42559, 10, -4 }, { 54213, 10, -4 } }, y { { -2435, 10, -4 }, { 8719, 10, -4 }, { 2514, 10, -4 }, { -1805, 10, -4 }, { 8106, 10, -4 }, { -15706, 10, -4 }, { -5754, 10, -4 }, { -16719, 10, -4 }, { 21934, 10, -4 }, { -7444, 10, -4 }, { 859, 10, -3 }, { -731, 10, -4 }, { -1066, 10, -4 }, { 14749, 10, -4 }, { 11799, 10, -4 }, { -23185, 10, -4 }, { -18164, 10, -4 }, { -26644, 10, -4 }, { 29694, 10, -4 }, { 22574, 10, -4 }, { 24289, 10, -4 }, { -1782, 10, -3 }, { 15326, 10, -4 }, { 13994, 10, -4 }, { 4794, 10, -4 } }, z { { 172, 10, -4 }, { 3085, 10, -4 }, { -307, 10, -4 }, { -3703, 10, -4 }, { -749, 10, -4 }, { 525, 10, -4 }, { 113, 10, -4 }, { 862, 10, -4 }, { 211, 10, -4 }, { 365, 10, -4 }, { -573, 10, -4 }, { -1461, 10, -3 }, { -1117, 10, -4 }, { 5989, 10, -4 }, { -10994, 10, -4 }, { -6426, 10, -4 }, { 10502, 10, -4 }, { 1729, 10, -4 }, { 5575, 10, -4 }, { 3654, 10, -4 }, { -1049, 10, -3 }, { 1155, 10, -4 }, { 7911, 10, -4 }, { -9986, 10, -4 }, { -203, 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 "00920ABA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 125605, 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 { 15223, 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 18342455946040505264", "12932764 1 17417802976708146262", "13024252 1 11746928798514399743", "14325111 11 18411138004894665990", "14897335 6 18337667503712500662", "15219456 202 18130798810689606598", "15669948 3 18340477963113577902", "15775835 57 18334859359657946904", "20510252 161 18343024393177318073", "20645477 56 18411986836218806456", "20653085 51 18268158560500713923", "20871998 184 18272375320995976391", "21040471 1 18194682566867591163", "21501502 16 18339917100250524834", "23402539 116 18341886442041051551", "23559900 14 18201438026955160218", "6333449 129 18413669119089671711", "75552 356 18408886264872945359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21054, 10, -2 }, { 631, 10, -2 }, { 187, 10, -2 }, { 61, 10, -2 }, { 802, 10, -2 }, { 41, 10, -2 }, { -1, 10, -2 }, { 204, 10, -2 }, { -22, 10, -2 }, { -173, 10, -2 }, { 7, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { -7, 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 { 409223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1287, 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 "2010.05.05" }, value ivec { 1, 8, 6, 5, 4, 7, 2, 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 -0.22", "10 0.38", "11 0.28", "18 0.15", "2 -0.81", "22 0.06", "3 -0.51", "4 0.27", "5 0.41", "6 0.14", "7 -0.12", "8 -0.29", "9 0.27" } }, { 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 { 28, 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 { "3", "1 2 cation", "1 3 acceptor", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }