PC-Compounds ::= { { id { id cid 750202 }, 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 }, element { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 11, 12, 14, 7, 11, 12, 12, 14, 31, 8, 9, 10, 22, 23, 24, 25, 26, 27, 28, 29, 30, 13, 14, 15, 16, 32, 17, 18, 19, 20, 33, 21, 34, 21, 35, 36 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 11, lbottom 14, right 15, rtop 16, rbottom 32, parity any, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -25315, 10, -4 }, { 14737, 10, -4 }, { 32372, 10, -4 }, { -13187, 10, -4 }, { 23986, 10, -4 }, { 973, 10, -3 }, { 37411, 10, -4 }, { 38504, 10, -4 }, { 47483, 10, -4 }, { 39503, 10, -4 }, { 13351, 10, -4 }, { 22804, 10, -4 }, { -117, 10, -4 }, { -2119, 10, -4 }, { -10941, 10, -4 }, { -24907, 10, -4 }, { -32123, 10, -4 }, { -30681, 10, -4 }, { -45348, 10, -4 }, { -43906, 10, -4 }, { -51237, 10, -4 }, { 35098, 10, -4 }, { 48963, 10, -4 }, { 32987, 10, -4 }, { 48377, 10, -4 }, { 47327, 10, -4 }, { 5748, 10, -3 }, { 34034, 10, -4 }, { 50084, 10, -4 }, { 36744, 10, -4 }, { 8797, 10, -4 }, { -9968, 10, -4 }, { -25106, 10, -4 }, { -51206, 10, -4 }, { -48492, 10, -4 }, { -61533, 10, -4 } }, y { { -8628, 10, -4 }, { -20831, 10, -4 }, { 2203, 10, -3 }, { 1742, 10, -3 }, { 341, 10, -4 }, { 19189, 10, -4 }, { -5381, 10, -4 }, { -15507, 10, -4 }, { 5964, 10, -4 }, { -12219, 10, -4 }, { -872, 10, -3 }, { 14314, 10, -4 }, { -243, 10, -3 }, { 1213, 10, -3 }, { -10238, 10, -4 }, { -5632, 10, -4 }, { -46, 10, -2 }, { -2314, 10, -4 }, { -177, 10, -4 }, { 2109, 10, -4 }, { 3179, 10, -4 }, { -11191, 10, -4 }, { -18513, 10, -4 }, { -24805, 10, -4 }, { 1282, 10, -3 }, { 10612, 10, -4 }, { 1301, 10, -4 }, { -21586, 10, -4 }, { -148, 10, -2 }, { -5583, 10, -4 }, { 29243, 10, -4 }, { -2099, 10, -3 }, { -3093, 10, -4 }, { 717, 10, -4 }, { 4723, 10, -4 }, { 6625, 10, -4 } }, z { { -24571, 10, -4 }, { 3559, 10, -4 }, { -2318, 10, -4 }, { -644, 10, -4 }, { 322, 10, -4 }, { -146, 10, -3 }, { 57, 10, -3 }, { -1084, 10, -3 }, { -1367, 10, -4 }, { 14086, 10, -4 }, { 191, 10, -3 }, { -1239, 10, -4 }, { 1496, 10, -4 }, { -277, 10, -4 }, { 2794, 10, -4 }, { 2622, 10, -4 }, { -9195, 10, -4 }, { 14814, 10, -4 }, { -882, 10, -3 }, { 15186, 10, -4 }, { 3371, 10, -4 }, { -2033, 10, -3 }, { -12235, 10, -4 }, { -9271, 10, -4 }, { 7163, 10, -4 }, { -11315, 10, -4 }, { -136, 10, -3 }, { 15387, 10, -4 }, { 15409, 10, -4 }, { 2237, 10, -3 }, { -2631, 10, -4 }, { 4133, 10, -4 }, { 24115, 10, -4 }, { -17934, 10, -4 }, { 24678, 10, -4 }, { 3663, 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 "000B727A00000001" }, { 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 { 931549, 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 { 35522, 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 { "10062212 137 18130782404120121159", "10369192 42 17028272545622142396", "10906281 52 18338529646295488072", "11471102 20 18408041822799847912", "11796584 16 16443059465743685922", "12236239 1 17989771086172611235", "12553582 1 18409729526225863554", "12670546 56 16702018638977153243", "13140716 1 18336265764142837154", "13224815 77 18342172293130182282", "13533116 47 15913054157792832943", "13675066 3 18131072632102914163", "13760787 5 18408039615371287134", "14289901 80 16558741364798353490", "14294032 229 16772962390353122161", "14386348 63 17748829626488027625", "15196674 1 18336549424983172241", "15653759 3 17022903471334183059", "15788980 27 18407757027887335471", "15848702 151 18060146392358911087", "16945 1 18408601448686179866", "17349148 13 18411130338087938011", "1813 80 18340215102403491012", "18186145 218 18113615715837285498", "18785283 64 17533233087252018221", "19141452 34 17847059969522964239", "200 152 18343861113247499929", "20511986 3 17917132962278856233", "20645477 70 18408322202723460934", "21033648 29 17531512261349439125", "21267235 1 18337964414859779954", "22094290 60 15357696388196127583", "23175994 123 18113343003153054069", "23184049 59 18410860970597719331", "23402539 116 18341887502765883654", "23557571 272 14620523319357785275", "23559900 14 16081359705423181994", "26918003 58 17894631452368310163", "2748010 2 18118692255833852274", "34797466 226 15625944312643684136", "34934 24 18337950212019902568", "474 4 18339643442166572866", "5104073 3 18337393841576617051", "602551 16 15985095349144747103", "633830 44 18411422825376814678", "7495541 125 16950571003462738732", "77492 1 17989487441968358123", "9971528 1 18131070411926555778", "9981440 41 16978124983983112673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40647, 10, -2 }, { 1019, 10, -2 }, { 176, 10, -2 }, { 142, 10, -2 }, { 123, 10, -2 }, { 45, 10, -2 }, { 3, 10, -1 }, { -42, 10, -2 }, { -72, 10, -2 }, { -163, 10, -2 }, { 28, 10, -2 }, { 123, 10, -2 }, { -5, 10, -1 }, { -84, 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 { 86942, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2248, 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, 2 } } } } }, 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 { "24", "1 -0.18", "11 0.62", "12 0.69", "13 0.03", "14 0.62", "15 -0.18", "16 0.03", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.57", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.3" } }, { 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 { 24, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "4 7 8 9 10 hydrophobe", "6 16 17 18 19 20 21 rings", "6 5 6 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }