PC-Compounds ::= { { id { id cid 8069390 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 22, 22, 23 }, aid2 { 21, 22, 9, 18, 10, 19, 18, 20, 20, 21, 35, 21, 23, 9, 10, 11, 14, 13, 15, 16, 13, 14, 17, 24, 25, 18, 26, 27, 28, 29, 30, 31, 32, 20, 33, 34, 23, 36, 37 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 58144, 10, -4 }, { -46754, 10, -4 }, { 8, 10, -3 }, { -56177, 10, -4 }, { 24485, 10, -4 }, { 34331, 10, -4 }, { 52873, 10, -4 }, { -23179, 10, -4 }, { -35367, 10, -4 }, { -12332, 10, -4 }, { -22403, 10, -4 }, { -26078, 10, -4 }, { -1378, 10, -3 }, { -36966, 10, -4 }, { -33392, 10, -4 }, { -9704, 10, -4 }, { -27554, 10, -4 }, { -46323, 10, -4 }, { 10828, 10, -4 }, { 23951, 10, -4 }, { 47749, 10, -4 }, { 71136, 10, -4 }, { 66431, 10, -4 }, { -5437, 10, -4 }, { -46622, 10, -4 }, { -33237, 10, -4 }, { -6211, 10, -4 }, { -1871, 10, -4 }, { -11077, 10, -4 }, { -21651, 10, -4 }, { -37971, 10, -4 }, { -24205, 10, -4 }, { 12071, 10, -4 }, { 8875, 10, -4 }, { 32301, 10, -4 }, { 81251, 10, -4 }, { 72529, 10, -4 } }, y { { -6089, 10, -4 }, { 3428, 10, -4 }, { -2053, 10, -4 }, { 24115, 10, -4 }, { 7013, 10, -4 }, { -3618, 10, -4 }, { 7413, 10, -4 }, { 1701, 10, -4 }, { -4317, 10, -4 }, { -6697, 10, -4 }, { 16373, 10, -4 }, { -26345, 10, -4 }, { -20615, 10, -4 }, { -18181, 10, -4 }, { 23484, 10, -4 }, { 23684, 10, -4 }, { -41178, 10, -4 }, { 17283, 10, -4 }, { -586, 10, -3 }, { 54, 10, -4 }, { 22, 10, -4 }, { 1879, 10, -4 }, { 8504, 10, -4 }, { -2713, 10, -3 }, { -22478, 10, -4 }, { 34343, 10, -4 }, { 21159, 10, -4 }, { 2145, 10, -3 }, { 34562, 10, -4 }, { -45879, 10, -4 }, { -44194, 10, -4 }, { -45067, 10, -4 }, { -16744, 10, -4 }, { -2205, 10, -4 }, { -9493, 10, -4 }, { 1353, 10, -4 }, { 14332, 10, -4 } }, z { { -1531, 10, -3 }, { -4662, 10, -4 }, { 7578, 10, -4 }, { -7153, 10, -4 }, { 13934, 10, -4 }, { -464, 10, -3 }, { 6094, 10, -4 }, { 1496, 10, -4 }, { -1667, 10, -4 }, { 4359, 10, -4 }, { 165, 10, -3 }, { 838, 10, -4 }, { 403, 10, -3 }, { -2036, 10, -4 }, { -1241, 10, -4 }, { 496, 10, -3 }, { 5, 10, -2 }, { -4594, 10, -4 }, { -976, 10, -4 }, { 3849, 10, -4 }, { -3264, 10, -4 }, { -7445, 10, -4 }, { 3699, 10, -4 }, { 6512, 10, -4 }, { -4562, 10, -4 }, { -1231, 10, -4 }, { 15025, 10, -4 }, { -2351, 10, -4 }, { 4804, 10, -4 }, { 8439, 10, -4 }, { 204, 10, -3 }, { -9168, 10, -4 }, { -1197, 10, -4 }, { -11132, 10, -4 }, { -12686, 10, -4 }, { -1121, 10, -3 }, { 10471, 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 "007B210E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 682663, 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 { 35556, 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 { "10411042 1 17976822318222068923", "105312 117 18335980887573003775", "10595046 47 18189055455725578334", "10730089 173 18408041796998564492", "10835480 77 18201998846478585776", "11315181 36 17894631508767354582", "11796584 16 18412546492861148882", "12107183 9 17973151839059508034", "12236239 1 17675923188362610560", "12293681 160 18058724685771040609", "12390115 104 18270688550300758481", "12616971 3 16732704965448299198", "12788726 201 17844806992798666897", "13911987 19 16773799225347781108", "14508225 48 18123737915184463535", "14573314 32 18342462530541725494", "14790565 3 17981048509868823465", "15183329 4 18340491059006446410", "15463212 79 18041274392075814051", "16087824 20 18409445900662949999", "17844677 252 18337678632705942128", "18927931 339 18337678623420240495", "19427546 20 18334860570880922438", "19489759 90 18409168827098874018", "19958102 18 18336826369096823558", "200 152 15913611657358733194", "20101258 96 18118411880632864707", "20511986 3 17749656429415549616", "20645477 56 18408887312987416337", "20645477 70 16916796137389602982", "20681677 155 18260547818475536802", "21033648 29 17845923118018923808", "21065201 7 18340762732614957242", "21267235 1 18337394958637703115", "21279426 13 18271816679375008894", "21781055 127 17700690662387922651", "22061861 79 17418100893241367364", "22122407 14 15719401594245610717", "22393880 68 18413669128260290402", "2297311 6 18339930414654293850", "23081809 10 17603866741613843330", "23402539 116 18408038537582389822", "23557571 272 18343586273620611222", "23559900 14 18271801350283009160", "25147074 1 17895177892958504634", "255183 451 17620191370766572823", "3004659 81 18335985247735292714", "335352 9 18410288160523207671", "4073 2 18261116301175452090", "4214541 1 18411139147545831840", "484989 97 18190452952532848527", "5283173 99 18412545405796150968", "531348 171 18410857651095090346", "59755656 215 18341896264652258910", "59755656 520 18261105240605782959", "6327066 14 18188202079888793517", "9981440 41 18333737905174768051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44374, 10, -2 }, { 1568, 10, -2 }, { 317, 10, -2 }, { 94, 10, -2 }, { 2869, 10, -2 }, { 209, 10, -2 }, { 8, 10, -2 }, { -436, 10, -2 }, { 421, 10, -2 }, { -67, 10, -1 }, { 0, 10, 0 }, { 89, 10, -2 }, { -7, 10, -2 }, { 122, 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 { 947992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 48, 89, 46, 27, 58, 61, 24, 40, 31, 13, 47, 3, 32, 22, 11, 39, 42, 34, 60, 21, 28, 82, 79, 41, 18, 59, 68, 66, 8, 29, 54, 71, 84, 50, 43, 57, 75, 38, 86, 65, 23, 85, 70, 4, 52, 37, 76, 77, 17, 36, 5, 81, 33, 15, 69, 14, 7, 51, 67, 6, 35, 62, 9, 78, 56, 73, 30, 83, 1, 88, 87, 55, 90, 63, 44, 74, 16, 53, 26, 72, 12, 80, 25, 45, 91, 64, 49, 10, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.08", "11 -0.17", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.14", "17 0.14", "18 0.71", "19 0.34", "2 -0.23", "20 0.57", "21 0.44", "22 -0.11", "23 0.08", "24 0.15", "25 0.15", "26 0.15", "3 -0.36", "35 0.37", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.57", "8 0.03", "9 0.08" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 21 22 23 rings", "6 2 8 9 11 15 18 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }