PC-Compounds ::= { { id { id cid 9615909 }, 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 }, element { o, o, n, n, n, c, c, c, 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, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 31, 16, 4, 16, 30, 17, 18, 23, 7, 9, 12, 10, 13, 9, 11, 16, 24, 11, 25, 14, 26, 15, 27, 15, 28, 29, 18, 19, 20, 32, 33, 34, 21, 35, 22, 36, 23, 37, 38 }, order { single, single, double, single, single, single, double, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 17, rtop 19, rbottom 18, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 20986, 10, -4 }, { -1676, 10, -4 }, { -673, 10, -3 }, { -20028, 10, -4 }, { -50111, 10, -4 }, { 3454, 10, -3 }, { 43634, 10, -4 }, { 16337, 10, -4 }, { 20924, 10, -4 }, { 38842, 10, -4 }, { 2528, 10, -3 }, { 39329, 10, -4 }, { 57251, 10, -4 }, { 5289, 10, -3 }, { 61833, 10, -4 }, { 2144, 10, -4 }, { -28074, 10, -4 }, { -42721, 10, -4 }, { -23579, 10, -4 }, { -47277, 10, -4 }, { -61032, 10, -4 }, { -69332, 10, -4 }, { -6343, 10, -3 }, { 14134, 10, -4 }, { 45776, 10, -4 }, { 32524, 10, -4 }, { 64423, 10, -4 }, { 56465, 10, -4 }, { 72389, 10, -4 }, { -3642, 10, -4 }, { 28592, 10, -4 }, { -31873, 10, -4 }, { -1886, 10, -3 }, { -16417, 10, -4 }, { -40789, 10, -4 }, { -65279, 10, -4 }, { -80082, 10, -4 }, { -69465, 10, -4 } }, y { { 30896, 10, -4 }, { 22795, 10, -4 }, { 807, 10, -4 }, { 3011, 10, -4 }, { -12209, 10, -4 }, { -7664, 10, -4 }, { 235, 10, -3 }, { 8409, 10, -4 }, { -4472, 10, -4 }, { 15262, 10, -4 }, { 18256, 10, -4 }, { -20575, 10, -4 }, { -842, 10, -4 }, { -23572, 10, -4 }, { -13724, 10, -4 }, { 1134, 10, -3 }, { -6975, 10, -4 }, { -4394, 10, -4 }, { -21084, 10, -4 }, { 5376, 10, -4 }, { 738, 10, -3 }, { -398, 10, -4 }, { -9972, 10, -4 }, { -1222, 10, -3 }, { 2302, 10, -3 }, { -28435, 10, -4 }, { 6695, 10, -4 }, { -33598, 10, -4 }, { -16063, 10, -4 }, { -8358, 10, -4 }, { 36333, 10, -4 }, { -28198, 10, -4 }, { -21205, 10, -4 }, { -24504, 10, -4 }, { 11366, 10, -4 }, { 14975, 10, -4 }, { 986, 10, -4 }, { -16299, 10, -4 } }, z { { -6028, 10, -4 }, { 5226, 10, -4 }, { 6, 10, -4 }, { 1039, 10, -4 }, { -8272, 10, -4 }, { 2317, 10, -4 }, { -1843, 10, -4 }, { 825, 10, -4 }, { 3603, 10, -4 }, { -4596, 10, -4 }, { -327, 10, -3 }, { 5072, 10, -4 }, { -3125, 10, -4 }, { 3741, 10, -4 }, { -348, 10, -4 }, { 2268, 10, -4 }, { -1119, 10, -4 }, { -34, 10, -3 }, { -438, 10, -3 }, { 8075, 10, -4 }, { 8411, 10, -4 }, { 414, 10, -4 }, { -7679, 10, -4 }, { 7107, 10, -4 }, { -7801, 10, -4 }, { 8283, 10, -4 }, { -6306, 10, -4 }, { 5901, 10, -4 }, { -138, 10, -3 }, { -2997, 10, -4 }, { -871, 10, -3 }, { -4385, 10, -4 }, { -14247, 10, -4 }, { 3153, 10, -4 }, { 14357, 10, -4 }, { 14905, 10, -4 }, { 518, 10, -4 }, { -14103, 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 "0092BA2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755146, 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 { 40629, 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 { "10299344 5 18412829074984230503", "10411042 1 18191585256182980266", "10595046 47 18269274732902755973", "11135609 187 18045231694150905364", "11796584 16 17917154991213759350", "12107183 9 18269280067289184689", "12166972 35 18272932734668007657", "12236239 1 18202003243886351473", "12516196 113 18201716253965956592", "12592606 108 18413668011574120279", "12596602 18 17346595300499571098", "12788726 201 17917445210612107041", "13073987 5 18270963565656880505", "13533116 47 18413670227465846280", "13685833 64 18335422361398941123", "14251752 14 18337387150255147141", "14251764 18 18273215309424935599", "15183329 4 18410572877567009359", "15250474 111 18200302355317932967", "17492 89 17975973164585542330", "17857418 61 18342739611128556193", "17980427 26 17698144485891094852", "19489759 90 16415483740479600203", "20028762 73 18272087167503837198", "20567600 234 13254786962681299394", "20612939 158 18261114109771342757", "21267235 1 18338521842255443758", "21365058 113 16805614663332757333", "21478907 32 18336263427765225004", "22061861 79 18113330916967325215", "221357 26 18186515492853542140", "22956985 138 17200533818356498294", "2303208 19 17022911168205708777", "23081809 10 18201440311545452333", "23522609 53 18195277505237273553", "23559900 14 18337105786483362809", "25147074 1 18340786857198767512", "29717793 49 18273220802545682692", "3004659 81 18335419067264409602", "3014965 18 18333445426675759247", "335352 9 18411139147066063662", "3411729 13 16557608919730669856", "345986 75 18266446629517707616", "34797466 226 15647064762808634207", "351380 3 18412540994564232854", "397830 11 14404318716090242071", "4073 2 18042972158156198850", "46194498 28 17240203253077499684", "465052 167 18342741823232211030", "5104073 3 18131074891667181987", "5372103 7 16155146948281421110", "559249 180 18201718449480410095", "6299153 45 18269845212028910161", "9965369 4 18272371958479168961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 1807, 10, -2 }, { 238, 10, -2 }, { 79, 10, -2 }, { 1603, 10, -2 }, { 56, 10, -2 }, { -1, 10, -2 }, { -663, 10, -2 }, { 25, 10, -2 }, { -271, 10, -2 }, { 16, 10, -2 }, { 44, 10, -2 }, { -1, 10, -2 }, { -155, 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 { 981546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2401, 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 { 1, 18, 11, 22, 5, 7, 13, 15, 2, 17, 20, 12, 3, 16, 14, 21, 4, 9, 6, 8, 10, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 0.3", "18 0.4", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.37", "30 0.37", "31 0.45", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.51", "5 -0.62", "8 0.09", "9 -0.15" } }, { 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 { 4, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 5 18 20 21 22 23 rings", "6 6 7 12 13 14 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, 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 7 } } }