PC-Compounds ::= { { id { id cid 65661414 }, 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 { cl, f, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 12, 14, 15, 20, 10, 9, 10, 21, 13, 27, 28, 10, 11, 12, 14, 15, 13, 22, 16, 17, 18, 19, 17, 23, 24, 20, 25, 20, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, single, double, 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 { { -22933, 10, -4 }, { 18588, 10, -4 }, { 15997, 10, -4 }, { 5814, 10, -3 }, { -3664, 10, -4 }, { 2772, 10, -4 }, { -44097, 10, -4 }, { -20524, 10, -4 }, { 16914, 10, -4 }, { -6498, 10, -4 }, { -25599, 10, -4 }, { -28819, 10, -4 }, { -38965, 10, -4 }, { 24538, 10, -4 }, { 23217, 10, -4 }, { -42187, 10, -4 }, { -47259, 10, -4 }, { 38465, 10, -4 }, { 37144, 10, -4 }, { 44768, 10, -4 }, { -889, 10, -4 }, { -19184, 10, -4 }, { -48781, 10, -4 }, { -57692, 10, -4 }, { 444, 10, -2 }, { 42052, 10, -4 }, { -53788, 10, -4 }, { -38091, 10, -4 } }, y { { -23687, 10, -4 }, { 17216, 10, -4 }, { -11891, 10, -4 }, { 826, 10, -4 }, { -1785, 10, -3 }, { 3312, 10, -4 }, { 22464, 10, -4 }, { -3054, 10, -4 }, { 2679, 10, -4 }, { -6568, 10, -4 }, { 7793, 10, -4 }, { -10204, 10, -4 }, { 11492, 10, -4 }, { 9768, 10, -4 }, { -5035, 10, -4 }, { -6508, 10, -4 }, { 434, 10, -3 }, { 9141, 10, -4 }, { -5661, 10, -4 }, { 1428, 10, -4 }, { 11167, 10, -4 }, { 13371, 10, -4 }, { -11975, 10, -4 }, { 7125, 10, -4 }, { 14659, 10, -4 }, { -11666, 10, -4 }, { 25147, 10, -4 }, { 27655, 10, -4 } }, z { { 16998, 10, -4 }, { 19207, 10, -4 }, { -18241, 10, -4 }, { -918, 10, -4 }, { -6844, 10, -4 }, { 988, 10, -4 }, { -13574, 10, -4 }, { -685, 10, -4 }, { 499, 10, -4 }, { -2557, 10, -4 }, { -7837, 10, -4 }, { 7955, 10, -4 }, { -6348, 10, -4 }, { 9783, 10, -4 }, { -9266, 10, -4 }, { 9444, 10, -4 }, { 2292, 10, -4 }, { 9304, 10, -4 }, { -9743, 10, -4 }, { -458, 10, -4 }, { 6341, 10, -4 }, { -1463, 10, -3 }, { 16137, 10, -4 }, { 3538, 10, -4 }, { 16532, 10, -4 }, { -17343, 10, -4 }, { -12497, 10, -4 }, { -1984, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E9E9E600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 678021, 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 { 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 { "10366900 7 18410006658921871443", "11089746 13 15339116862622545122", "11471102 20 17632860824003218644", "11796584 16 18187928340322398970", "12107183 9 16809239594050314664", "12236239 1 16225768527469744614", "12403259 415 18343016714071542489", "12500047 106 18259982673736045155", "12507557 5 17561083643647417970", "12553582 1 14129330832350323218", "12596602 18 16154000135292342421", "12670546 56 16370724854894329717", "13134695 92 17561084683551833824", "13583140 156 18412262869440597074", "13675066 3 18410858793276133994", "14386348 63 18341620325423941554", "15042514 8 17750809925052077499", "15375358 24 18343585135433276327", "15653759 3 18335986453518082171", "17349148 13 16200433567710635510", "1813 80 14418135063325245086", "18186145 218 17775847921396065087", "18219364 16 17988369263927664043", "192875 21 16200435788166283346", "19489759 90 18259702307219339503", "200 152 16128655241025444657", "20279233 1 18342184370625873287", "20645477 56 18409451384423102547", "20645477 70 17775011146003498670", "21033648 29 18343007904845874193", "21065201 7 18187367635813628731", "212916 134 18040986316087459305", "231179 274 18272367568558531054", "23402539 116 18334008393487134341", "23493267 7 18259981569892293201", "23536379 177 17749390352376350712", "23557571 272 18334301967439634085", "23559900 14 18188779331698220886", "4072396 5 17917418784480011930", "474 4 17060341846238587458", "573450 72 17240482520166712715", "57724786 102 17988087806173456520", "602551 16 17968381255031459642", "7471813 234 14764340548747001424", "77492 1 16009035007553491407", "9971528 1 16343990200206969696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37581, 10, -2 }, { 1065, 10, -2 }, { 18, 10, -1 }, { 142, 10, -2 }, { 372, 10, -2 }, { 39, 10, -2 }, { -16, 10, -2 }, { -264, 10, -2 }, { -63, 10, -2 }, { -286, 10, -2 }, { -19, 10, -2 }, { 104, 10, -2 }, { 0, 10, 0 }, { 161, 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 { 810605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 6, 4, 1, 5, 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 { "28", "1 -0.18", "10 0.54", "11 -0.15", "12 0.18", "13 0.1", "14 0.19", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.19", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "3 -0.19", "4 -0.19", "5 -0.57", "6 -0.55", "7 -0.9", "8 0.09", "9 0.12" } }, { 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 { 3, 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 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 8 11 12 13 16 17 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 20, 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 2 } } }