PC-Compounds ::= { { id { id cid 373978 }, 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 { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 19 }, aid2 { 13, 17, 11, 12, 9, 26, 10, 27, 14, 29, 15, 19, 18, 19, 18, 31, 32, 10, 11, 20, 12, 21, 13, 22, 14, 23, 15, 24, 25, 16, 17, 18, 28, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 14, below 23, 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 }, conformers { { x { { 12636, 10, -4 }, { -15764, 10, -4 }, { -20943, 10, -4 }, { -36572, 10, -4 }, { -31289, 10, -4 }, { 8165, 10, -4 }, { 32505, 10, -4 }, { 49999, 10, -4 }, { -18295, 10, -4 }, { -31076, 10, -4 }, { -11334, 10, -4 }, { -26127, 10, -4 }, { 3719, 10, -4 }, { -36955, 10, -4 }, { 12164, 10, -4 }, { 25954, 10, -4 }, { 27751, 10, -4 }, { 36418, 10, -4 }, { 19044, 10, -4 }, { -12494, 10, -4 }, { -38557, 10, -4 }, { -14473, 10, -4 }, { -21532, 10, -4 }, { -40979, 10, -4 }, { -45099, 10, -4 }, { -12389, 10, -4 }, { -29962, 10, -4 }, { 36874, 10, -4 }, { -38414, 10, -4 }, { 16662, 10, -4 }, { 56901, 10, -4 }, { 52942, 10, -4 } }, y { { 22935, 10, -4 }, { -4245, 10, -4 }, { 2762, 10, -3 }, { 4105, 10, -4 }, { -27587, 10, -4 }, { -12557, 10, -4 }, { -17013, 10, -4 }, { -1397, 10, -4 }, { 13701, 10, -4 }, { 5613, 10, -4 }, { 9219, 10, -4 }, { -7592, 10, -4 }, { 918, 10, -3 }, { -15573, 10, -4 }, { -545, 10, -4 }, { 3218, 10, -4 }, { 15753, 10, -4 }, { -4921, 10, -4 }, { -19913, 10, -4 }, { 11523, 10, -4 }, { 10401, 10, -4 }, { 15331, 10, -4 }, { -13833, 10, -4 }, { -10026, 10, -4 }, { -18076, 10, -4 }, { 32205, 10, -4 }, { -234, 10, -4 }, { 21283, 10, -4 }, { -32489, 10, -4 }, { -29707, 10, -4 }, { -7999, 10, -4 }, { 7548, 10, -4 } }, z { { -10937, 10, -4 }, { -9349, 10, -4 }, { 5799, 10, -4 }, { 18641, 10, -4 }, { -11968, 10, -4 }, { 4051, 10, -4 }, { 7635, 10, -4 }, { 2088, 10, -4 }, { 6128, 10, -4 }, { 5692, 10, -4 }, { -6664, 10, -4 }, { 38, 10, -4 }, { -562, 10, -3 }, { -6999, 10, -4 }, { -852, 10, -4 }, { -1531, 10, -4 }, { -681, 10, -3 }, { 2692, 10, -4 }, { 7966, 10, -4 }, { 15178, 10, -4 }, { -732, 10, -4 }, { -15223, 10, -4 }, { 7808, 10, -4 }, { -1554, 10, -3 }, { -132, 10, -4 }, { 5197, 10, -4 }, { 24299, 10, -4 }, { -8569, 10, -4 }, { -16414, 10, -4 }, { 12024, 10, -4 }, { 5406, 10, -4 }, { -1564, 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 "0005B4DA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512822, 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 { 66171, 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 { "10616163 171 18413670222886347655", "11132069 177 18410005507981275858", "11578080 2 18125692760506206837", "11806522 49 18336539516920920798", "12236239 1 18342177786630652695", "12251169 10 18338803316462027609", "12553582 1 18187368709771522422", "12596599 1 18342749519523403158", "13140716 1 18044949101748558722", "13538477 17 18343587347663421005", "13583140 156 16772931641795681626", "13764800 53 16343713101458860667", "13862211 1 18186793674487239458", "14178342 30 18266725910045756298", "14787075 74 17408517798226879605", "15099037 8 18411133679788746087", "15209289 33 18408045117382765938", "15375462 189 18410864290913381497", "16945 1 18114467863097510308", "19050596 39 18410299124445631457", "19422 9 18342742961060680894", "19433438 48 18411416206832133643", "200 152 18336818771341575735", "20442098 301 18411983520419527986", "20645477 70 17749662012545714175", "21267235 1 18408610283207281815", "21634736 98 18265330801536319238", "22112679 90 18201444735156019557", "22445834 79 18335426720600816433", "2255824 54 18188218718375690236", "23388829 49 18408040727567558229", "23402539 116 18408594868986102086", "23557571 272 17346323699657590915", "23559900 14 18270385196090754705", "23598291 2 18410020948172661484", "2748010 2 16749861422338294150", "34934 24 17897722067969663140", "6992083 37 18265336101320201357", "7097593 13 18339364037348345994", "77492 1 18341901826286624069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35644, 10, -2 }, { 743, 10, -2 }, { 258, 10, -2 }, { 113, 10, -2 }, { 142, 10, -2 }, { 9, 10, -2 }, { 11, 10, -2 }, { -257, 10, -2 }, { 86, 10, -2 }, { -5, 10, -1 }, { -31, 10, -2 }, { -92, 10, -2 }, { -1, 10, -2 }, { -188, 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 { 760844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2, 10, 2 } } } } }, 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, 128, 127, 14, 97, 87, 118, 31, 68, 38, 42, 18, 82, 10, 114, 11, 103, 1, 60, 119, 132, 66, 105, 109, 75, 50, 36, 32, 51, 30, 41, 130, 126, 123, 86, 2, 69, 17, 4, 112, 23, 72, 8, 26, 7, 20, 15, 27, 129, 74, 96, 71, 125, 45, 43, 57, 90, 47, 116, 110, 133, 39, 13, 81, 102, 22, 37, 6, 46, 98, 54, 124, 35, 92, 80, 91, 44, 48, 24, 29, 56, 85, 49, 99, 113, 73, 16, 77, 83, 33, 115, 5, 28, 25, 131, 9, 67, 58, 107, 121, 63, 53, 95, 12, 34, 89, 19, 78, 21, 40, 76, 79, 122, 84, 52, 88, 61, 64, 62, 117, 93, 55, 65, 106, 120, 94, 104, 70, 108, 100, 111, 59, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.28", "11 0.46", "12 0.28", "13 -0.14", "14 0.28", "15 0.26", "17 -0.11", "18 0.41", "19 0.47", "2 -0.56", "26 0.4", "27 0.4", "28 0.15", "29 0.4", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.62", "8 -0.9", "9 0.28" } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 donor", "3 6 7 19 cation", "3 7 8 18 cation", "5 1 13 15 16 17 rings", "5 2 9 10 11 12 rings", "6 6 7 15 16 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }