PC-Compound ::= { id { id cid 68533397 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 50, 11, 12, 29, 9, 32, 33, 10, 30, 31, 10, 34, 35, 36, 37, 38, 39, 40, 41, 42, 15, 17, 16, 18, 20, 21, 19, 43, 23, 44, 22, 25, 22, 45, 24, 46, 47, 24, 48, 49, 27, 51, 52, 28, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 11, bottom 12, below 29, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 3182, 10, -3 }, { -33249, 10, -4 }, { -6201, 10, -4 }, { 14977, 10, -4 }, { -34605, 10, -4 }, { 11, 10, -2 }, { -16849, 10, -4 }, { -12909, 10, -4 }, { -25301, 10, -4 }, { -22683, 10, -4 }, { 7308, 10, -4 }, { 11641, 10, -4 }, { 7763, 10, -4 }, { 28912, 10, -4 }, { 1432, 10, -3 }, { 37565, 10, -4 }, { -6158, 10, -4 }, { 34709, 10, -4 }, { -1325, 10, -3 }, { 7127, 10, -4 }, { 51369, 10, -4 }, { -6606, 10, -4 }, { 48428, 10, -4 }, { 56772, 10, -4 }, { -27611, 10, -4 }, { -4891, 10, -3 }, { -52808, 10, -4 }, { -46671, 10, -4 }, { -5779, 10, -4 }, { -1844, 10, -3 }, { -6097, 10, -4 }, { -13199, 10, -4 }, { -22948, 10, -4 }, { -35916, 10, -4 }, { -2221, 10, -3 }, { -18275, 10, -4 }, { -31915, 10, -4 }, { 8, 10, -3 }, { 13266, 10, -4 }, { 18388, 10, -4 }, { 7199, 10, -4 }, { 178, 10, -2 }, { -11477, 10, -4 }, { 28876, 10, -4 }, { 12167, 10, -4 }, { 58074, 10, -4 }, { -11896, 10, -4 }, { 52523, 10, -4 }, { 67434, 10, -4 }, { -29763, 10, -4 }, { -52325, 10, -4 }, { -53666, 10, -4 }, { -49679, 10, -4 }, { -63725, 10, -4 }, { -49451, 10, -4 }, { -35747, 10, -4 }, { -5023, 10, -3 } }, y { { -21423, 10, -4 }, { -34972, 10, -4 }, { 30627, 10, -4 }, { 871, 10, -4 }, { -1183, 10, -3 }, { 18357, 10, -4 }, { 28654, 10, -4 }, { 35981, 10, -4 }, { 41212, 10, -4 }, { 46047, 10, -4 }, { 13144, 10, -4 }, { 21263, 10, -4 }, { -10595, 10, -4 }, { 1239, 10, -4 }, { -21474, 10, -4 }, { -8467, 10, -4 }, { -11826, 10, -4 }, { 11041, 10, -4 }, { -23178, 10, -4 }, { -32854, 10, -4 }, { -8097, 10, -4 }, { -33689, 10, -4 }, { 11334, 10, -4 }, { 1775, 10, -4 }, { -23941, 10, -4 }, { -10942, 10, -4 }, { -10132, 10, -4 }, { 1875, 10, -4 }, { 10959, 10, -4 }, { 28236, 10, -4 }, { 41039, 10, -4 }, { 27954, 10, -4 }, { 19812, 10, -4 }, { 39129, 10, -4 }, { 48921, 10, -4 }, { 56083, 10, -4 }, { 46581, 10, -4 }, { 11235, 10, -4 }, { 21469, 10, -4 }, { 29334, 10, -4 }, { 24001, 10, -4 }, { 12448, 10, -4 }, { -4042, 10, -4 }, { 18469, 10, -4 }, { -41204, 10, -4 }, { -15525, 10, -4 }, { -42591, 10, -4 }, { 18963, 10, -4 }, { 1949, 10, -4 }, { -3069, 10, -4 }, { -2016, 10, -4 }, { -1966, 10, -3 }, { -19269, 10, -4 }, { -9557, 10, -4 }, { 11208, 10, -4 }, { 1232, 10, -4 }, { 2379, 10, -4 } }, z { { 10885, 10, -4 }, { 145, 10, -4 }, { 4932, 10, -4 }, { -2746, 10, -4 }, { 714, 10, -4 }, { 7754, 10, -4 }, { -4898, 10, -4 }, { 16774, 10, -4 }, { -3342, 10, -4 }, { 10889, 10, -4 }, { -5247, 10, -4 }, { 18437, 10, -4 }, { 1441, 10, -4 }, { -5335, 10, -4 }, { 7534, 10, -4 }, { 88, 10, -4 }, { -592, 10, -4 }, { -13686, 10, -4 }, { 3427, 10, -4 }, { 11602, 10, -4 }, { -2571, 10, -4 }, { 9561, 10, -4 }, { -16337, 10, -4 }, { -10746, 10, -4 }, { 1248, 10, -4 }, { -1149, 10, -4 }, { -1586, 10, -3 }, { -2292, 10, -3 }, { 12, 10, -1 }, { 22243, 10, -4 }, { 23685, 10, -4 }, { -15188, 10, -4 }, { -2659, 10, -4 }, { -5024, 10, -4 }, { -10499, 10, -4 }, { 10634, 10, -4 }, { 16748, 10, -4 }, { -13245, 10, -4 }, { -9042, 10, -4 }, { 15354, 10, -4 }, { 28063, 10, -4 }, { 20495, 10, -4 }, { -5954, 10, -4 }, { -19024, 10, -4 }, { 16429, 10, -4 }, { 1704, 10, -4 }, { 12851, 10, -4 }, { -22896, 10, -4 }, { -12784, 10, -4 }, { 2342, 10, -4 }, { 4202, 10, -4 }, { 3469, 10, -4 }, { -21053, 10, -4 }, { -16634, 10, -4 }, { -1792, 10, -3 }, { -23185, 10, -4 }, { -3326, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415BC9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795149, 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 { 45701, 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 { "10190206 1 18335717035274240188", "10675989 125 18263363753880866276", "11513181 2 18056477236411437023", "11646440 116 18338806722671923587", "12156800 1 18123723414588538593", "12293681 160 18335702783929309866", "12403259 226 17830459745136661571", "12788726 201 18410857655183751266", "12954195 1 18340782442277718886", "13540713 5 18114750335609375026", "13947920 24 17895184524045196365", "14114206 34 18197470984386080917", "14251757 5 18410013230295576837", "14347329 18 17460006579852817773", "14466204 15 17403171994404969896", "14681490 219 18412823582206407943", "14931854 50 18336535041807715735", "15210252 30 17897162640005534580", "15420108 30 17902512580629724912", "16752209 62 18410578358019106266", "16988056 13 17907011039001894133", "17138139 8 18055041334560539501", "19319366 153 17765147272698796237", "20642791 105 18263916662353243576", "20739085 24 16680074311353690442", "21285901 2 17845113851184967286", "21641784 216 18261971681696777212", "221357 26 18192711374432054943", "23536364 44 18411418401871587293", "23558518 356 18192162507523253818", "23559900 14 18194409012253718716", "23929065 36 18342443834538790160", "25147074 1 18041565729188901610", "266924 87 18411424968687100614", "283562 15 18336273431028523906", "3493558 16 17535197961923044956", "50150288 127 17844245121515214309", "5171179 24 17917422172386718184", "57307002 19 17263559306962406096", "59755656 520 18052553071111703940", "6086070 43 18268145551989682451", "7164475 11 18411147918143506542", "7226269 152 18335985376045793126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55926, 10, -2 }, { 99, 10, -1 }, { 567, 10, -2 }, { 16, 10, -1 }, { 23, 10, -1 }, { 352, 10, -2 }, { -26, 10, -2 }, { -168, 10, -2 }, { -627, 10, -2 }, { -605, 10, -2 }, { 275, 10, -2 }, { -35, 10, -2 }, { 68, 10, -2 }, { -195, 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 { 1179008, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 28, 13, 39, 14, 30, 38, 23, 34, 29, 35, 32, 37, 5, 7, 33, 10, 25, 24, 22, 15, 12, 4, 21, 26, 27, 36, 16, 11, 17, 20, 3, 9, 19, 31, 6, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.81", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }