PC-Compounds ::= { { id { id cid 70468264 }, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, element { f, f, f, o, o, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 20, 20, 20, 14, 39, 14, 7, 9, 10, 21, 8, 22, 23, 11, 14, 24, 12, 25, 26, 13, 27, 28, 15, 16, 29, 30, 31, 32, 33, 34, 17, 35, 18, 36, 19, 37, 19, 38, 20 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 14, below 24, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -48712, 10, -4 }, { -4561, 10, -3 }, { -41834, 10, -4 }, { 28196, 10, -4 }, { 6539, 10, -4 }, { 24722, 10, -4 }, { 24627, 10, -4 }, { 14745, 10, -4 }, { 29146, 10, -4 }, { 33162, 10, -4 }, { 297, 10, -4 }, { 29051, 10, -4 }, { 47949, 10, -4 }, { 15784, 10, -4 }, { -6659, 10, -4 }, { -5963, 10, -4 }, { -19871, 10, -4 }, { -19175, 10, -4 }, { -26129, 10, -4 }, { -40266, 10, -4 }, { 14482, 10, -4 }, { 34734, 10, -4 }, { 22503, 10, -4 }, { 17612, 10, -4 }, { 39128, 10, -4 }, { 22379, 10, -4 }, { 28931, 10, -4 }, { 32179, 10, -4 }, { 3101, 10, -3 }, { 36792, 10, -4 }, { 19333, 10, -4 }, { 53052, 10, -4 }, { 49498, 10, -4 }, { 5281, 10, -3 }, { -1918, 10, -4 }, { -72, 10, -3 }, { -25112, 10, -4 }, { -23968, 10, -4 }, { 28716, 10, -4 } }, y { { 3885, 10, -4 }, { -11048, 10, -4 }, { -15978, 10, -4 }, { 31169, 10, -4 }, { 33373, 10, -4 }, { -11796, 10, -4 }, { 3616, 10, -4 }, { 11299, 10, -4 }, { -15828, 10, -4 }, { -18426, 10, -4 }, { 6718, 10, -4 }, { -30858, 10, -4 }, { -14797, 10, -4 }, { 26276, 10, -4 }, { 1363, 10, -4 }, { 7891, 10, -4 }, { -2821, 10, -4 }, { 3706, 10, -4 }, { -165, 10, -3 }, { -6095, 10, -4 }, { -15483, 10, -4 }, { 7448, 10, -4 }, { 5989, 10, -4 }, { 9986, 10, -4 }, { -11862, 10, -4 }, { -11332, 10, -4 }, { -15629, 10, -4 }, { -29325, 10, -4 }, { -32923, 10, -4 }, { -35947, 10, -4 }, { -352, 10, -2 }, { -20117, 10, -4 }, { -4098, 10, -4 }, { -17632, 10, -4 }, { 387, 10, -4 }, { 12004, 10, -4 }, { -6961, 10, -4 }, { 4656, 10, -4 }, { 40831, 10, -4 } }, z { { -5813, 10, -4 }, { 9685, 10, -4 }, { -11153, 10, -4 }, { 4634, 10, -4 }, { -1669, 10, -4 }, { -2619, 10, -4 }, { -4402, 10, -4 }, { 4675, 10, -4 }, { 11612, 10, -4 }, { -13772, 10, -4 }, { 2951, 10, -4 }, { 1408, 10, -3 }, { -13787, 10, -4 }, { 2096, 10, -4 }, { 13792, 10, -4 }, { -9459, 10, -4 }, { 12223, 10, -4 }, { -11029, 10, -4 }, { -188, 10, -4 }, { -1857, 10, -4 }, { -4047, 10, -4 }, { -2507, 10, -4 }, { -14913, 10, -4 }, { 15185, 10, -4 }, { 13793, 10, -4 }, { 18955, 10, -4 }, { -23507, 10, -4 }, { -13176, 10, -4 }, { 24653, 10, -4 }, { 8267, 10, -4 }, { 11531, 10, -4 }, { -21886, 10, -4 }, { -15431, 10, -4 }, { -4411, 10, -4 }, { 2352, 10, -3 }, { -18041, 10, -4 }, { 20792, 10, -4 }, { -20737, 10, -4 }, { 3021, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043342A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 344507, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35587, 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 { "11405975 8 18410853257633014921", "12363563 72 18338516314179067498", "12553582 1 18337401422109900674", "12707595 3 18409732833261049610", "12788726 201 17904492805065915808", "12841375 25 18342179929935488612", "13533116 47 18129096900556533751", "13911987 19 17970376843751981038", "14252887 29 18202279187256577106", "14289901 80 18198057178707132537", "15422964 175 18128250082696582990", "1813 80 18201722799865400190", "18186145 218 17748818644779033925", "18222031 100 18130782322136038470", "200 152 18115035099871599558", "20361792 2 18271524187431942244", "20369508 70 18335414656011269282", "20626108 58 18199165378584672019", "20645477 70 18341327889859516255", "20671657 53 18338231574652373530", "20832881 197 18188770527141319001", "21250096 35 18336824178315361866", "21296965 67 18341612556044523812", "2255824 54 18340206400884014916", "23419403 2 17680671953498002068", "23557571 272 17767104420902706498", "23559900 14 18131348618000617987", "23598288 3 17541960693110300208", "23598291 2 18129399157951542712", "23728640 28 16967725266347405570", "314173 41 18410579474230906014", "3286 77 18114451280213040519", "3323516 105 18186519916938953787", "463206 1 18188203195953140699", "7364860 26 18271527606236835952", "7615 1 17703526453442515513", "7970288 3 18200316515698819214", "81228 2 17694213375360050312", "8272917 22 18269279117600329861", "9709674 26 18265616666085722043", "9841814 1 18409161095930803914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37803, 10, -2 }, { 848, 10, -2 }, { 309, 10, -2 }, { 141, 10, -2 }, { 531, 10, -2 }, { 216, 10, -2 }, { -3, 10, -2 }, { -617, 10, -2 }, { 219, 10, -2 }, { -323, 10, -2 }, { -67, 10, -2 }, { -56, 10, -2 }, { -7, 10, -1 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 770423, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 29, 31, 19, 35, 21, 28, 27, 13, 38, 34, 15, 12, 24, 30, 20, 25, 5, 37, 36, 22, 32, 11, 23, 16, 18, 7, 17, 10, 6, 2, 9, 8, 3, 33, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.34", "11 -0.14", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.34", "20 1.16", "3 -0.34", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.65", "5 -0.57", "8 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 12 hydrophobe", "1 13 hydrophobe", "1 4 acceptor", "1 5 acceptor", "3 4 5 14 anion", "5 6 7 8 9 10 hydrophobe", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }