PC-Compounds ::= { { id { id cid 20835620 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 6, 31, 6, 19, 21, 32, 21, 9, 25, 8, 10, 27, 14, 11, 12, 11, 13, 22, 15, 23, 15, 24, 16, 18, 26, 17, 28, 19, 21, 20, 29, 20, 30 }, order { single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 14, rtop 18, rbottom 16, parity opposite, 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 }, conformers { { x { { 53169, 10, -4 }, { 42562, 10, -4 }, { -52013, 10, -4 }, { -42781, 10, -4 }, { -20898, 10, -4 }, { 48064, 10, -4 }, { 5084, 10, -4 }, { -4159, 10, -4 }, { 3813, 10, -3 }, { 16882, 10, -4 }, { 26403, 10, -4 }, { 40335, 10, -4 }, { 19087, 10, -4 }, { -15697, 10, -4 }, { 30815, 10, -4 }, { -17666, 10, -4 }, { -29479, 10, -4 }, { -27347, 10, -4 }, { -41115, 10, -4 }, { -39129, 10, -4 }, { -30247, 10, -4 }, { 24666, 10, -4 }, { 49433, 10, -4 }, { 119, 10, -2 }, { 56035, 10, -4 }, { 32535, 10, -4 }, { 3973, 10, -4 }, { -9485, 10, -4 }, { -26012, 10, -4 }, { -47614, 10, -4 }, { 58918, 10, -4 }, { -4372, 10, -3 } }, y { { -11722, 10, -4 }, { -24411, 10, -4 }, { -1839, 10, -4 }, { -24993, 10, -4 }, { -27905, 10, -4 }, { -12125, 10, -4 }, { 8336, 10, -4 }, { 17952, 10, -4 }, { -1691, 10, -4 }, { 8326, 10, -4 }, { -1687, 10, -4 }, { 8316, 10, -4 }, { 18333, 10, -4 }, { 13337, 10, -4 }, { 18329, 10, -4 }, { -125, 10, -3 }, { -6258, 10, -4 }, { 22099, 10, -4 }, { 2582, 10, -4 }, { 171, 10, -2 }, { -20828, 10, -4 }, { -947, 10, -3 }, { 8419, 10, -4 }, { 2629, 10, -3 }, { -10534, 10, -4 }, { 26119, 10, -4 }, { 1427, 10, -4 }, { -8164, 10, -4 }, { 32777, 10, -4 }, { 23609, 10, -4 }, { -19559, 10, -4 }, { -34714, 10, -4 } }, z { { -12881, 10, -4 }, { 2499, 10, -4 }, { 6165, 10, -4 }, { -98, 10, -3 }, { 4995, 10, -4 }, { 45, 10, -3 }, { -10805, 10, -4 }, { -9077, 10, -4 }, { 2441, 10, -4 }, { -3199, 10, -4 }, { -511, 10, -3 }, { 11904, 10, -4 }, { 6264, 10, -4 }, { -543, 10, -3 }, { 13816, 10, -4 }, { -3561, 10, -4 }, { 214, 10, -4 }, { -2952, 10, -4 }, { 2685, 10, -4 }, { 811, 10, -4 }, { 175, 10, -3 }, { -12509, 10, -4 }, { 17847, 10, -4 }, { 8026, 10, -4 }, { 6908, 10, -4 }, { 21185, 10, -4 }, { -18143, 10, -4 }, { -5222, 10, -4 }, { -4291, 10, -4 }, { 2608, 10, -4 }, { -1263, 10, -3 }, { -66, 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 "013DED2400000003" }, { 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 { 679338, 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 { 66163, 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 { "1100329 8 16613364737304159584", "11045977 3 18272647935228275744", "11128504 68 16515977995045922964", "11370993 144 18202847647173166881", "11405975 8 18272369767312969464", "11552529 35 17773310343122466911", "12346177 29 18261661654167521541", "12507560 40 18272646852991631592", "12553582 1 17312817195208449717", "12596602 18 14476661010825546374", "12633257 1 18059027119823755809", "12670546 177 11025794288584156513", "12892183 10 18129656542467232936", "13402501 40 18341055103807984462", "13533116 47 18198620124228410239", "13551218 46 18409732859421230667", "13583140 156 17845923156104365216", "13675066 3 18131343116353519448", "14251751 18 18115578233220379506", "14341114 176 18343305863970350744", "14420673 8 18267590108942606350", "14617045 38 18335711498544787522", "14739800 52 10159403251408530798", "14866123 147 17119737181298662674", "15042514 8 18334583490626199555", "15537594 2 17821731598090264754", "17492 89 18191589859412293891", "17804303 29 18410858732914697900", "1813 80 17240480329454064253", "19141452 34 18410856586042628559", "193927 3 17750240369021709987", "20281475 54 18334012808993329684", "20681677 274 18343015614312209368", "21065198 57 18413666915666493112", "21065199 12 18271518796995207032", "21673915 165 18336822086845494010", "23559900 14 18412258454256395144", "2838139 119 15625663783451582809", "316301 35 18408597051035457394", "351380 3 17530685402692856488", "4214541 1 18411418393044437593", "474 4 13542465405513005648", "5104073 3 18272929423200457536", "56633871 153 18337684108948013691", "5924683 9 18130498756143231391", "59755656 215 18336262337143751319", "602551 16 18334855026394491976", "6433294 58 18264485075500569962", "8863177 126 18341895195200153166", "9709674 26 18338795740165883467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38788, 10, -2 }, { 1137, 10, -2 }, { 279, 10, -2 }, { 1, 10, 0 }, { 37, 10, -1 }, { 128, 10, -2 }, { -2, 10, -2 }, { 438, 10, -2 }, { -123, 10, -2 }, { -113, 10, -2 }, { -26, 10, -2 }, { 82, 10, -2 }, { -24, 10, -2 }, { 127, 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 { 832343, 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 { 2127, 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 { 3, 80, 73, 77, 11, 35, 54, 78, 64, 75, 19, 53, 79, 40, 25, 30, 46, 26, 12, 66, 49, 34, 36, 22, 62, 56, 39, 72, 67, 61, 81, 31, 68, 8, 29, 60, 74, 18, 13, 71, 32, 38, 2, 63, 70, 27, 76, 55, 1, 41, 45, 24, 69, 33, 59, 15, 50, 47, 48, 42, 4, 21, 16, 44, 65, 52, 14, 20, 28, 7, 17, 51, 6, 43, 5, 23, 37, 58, 57, 10, 9 } } } } }, 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 { "32", "1 -0.51", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.15", "16 -0.14", "17 0.03", "18 -0.14", "19 0.54", "2 -0.75", "20 -0.14", "21 0.71", "22 0.15", "23 0.15", "24 0.15", "25 0.36", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.5", "4 -0.65", "5 -0.57", "6 0.49", "7 -0.46", "8 -0.49", "9 0.01" } }, { 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 { 4, 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 { "13", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 4 5 21 anion", "6 14 16 17 18 19 20 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 21, 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 4 } } }