PC-Compound ::= { id { id cid 37367 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 18, 11, 23, 12, 23, 8, 12, 16, 10, 11, 23, 25, 26, 9, 14, 10, 15, 13, 12, 27, 19, 20, 17, 28, 18, 29, 30, 31, 32, 18, 33, 21, 34, 22, 35, 24, 36, 24, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 6, bottom 12, below 27, 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 }, conformers { { x { { -42231, 10, -4 }, { 2898, 10, -3 }, { 20051, 10, -4 }, { 26589, 10, -4 }, { -435, 10, -4 }, { 6938, 10, -4 }, { 47723, 10, -4 }, { -1058, 10, -3 }, { -12867, 10, -4 }, { -5783, 10, -4 }, { 14882, 10, -4 }, { 11782, 10, -4 }, { -13723, 10, -4 }, { -18839, 10, -4 }, { -22548, 10, -4 }, { -2729, 10, -4 }, { -28574, 10, -4 }, { -30346, 10, -4 }, { -26895, 10, -4 }, { -7867, 10, -4 }, { -34322, 10, -4 }, { -15296, 10, -4 }, { 33837, 10, -4 }, { -28524, 10, -4 }, { 54949, 10, -4 }, { 55826, 10, -4 }, { 1243, 10, -3 }, { -17655, 10, -4 }, { -24026, 10, -4 }, { -13136, 10, -4 }, { -265, 10, -4 }, { 3669, 10, -4 }, { -34607, 10, -4 }, { -31628, 10, -4 }, { 2389, 10, -4 }, { -44598, 10, -4 }, { -10788, 10, -4 }, { -34303, 10, -4 }, { 60149, 10, -4 }, { 62213, 10, -4 }, { 48114, 10, -4 }, { 49989, 10, -4 }, { 63139, 10, -4 }, { 61102, 10, -4 } }, y { { 14987, 10, -4 }, { 388, 10, -3 }, { 15978, 10, -4 }, { -8802, 10, -4 }, { 21658, 10, -4 }, { -6013, 10, -4 }, { -5491, 10, -4 }, { 19584, 10, -4 }, { 7115, 10, -4 }, { -5304, 10, -4 }, { 6018, 10, -4 }, { 14781, 10, -4 }, { -17722, 10, -4 }, { 30345, 10, -4 }, { 5812, 10, -4 }, { 32046, 10, -4 }, { 28933, 10, -4 }, { 16701, 10, -4 }, { -16756, 10, -4 }, { -30127, 10, -4 }, { -28368, 10, -4 }, { -4174, 10, -3 }, { -3874, 10, -4 }, { -4086, 10, -3 }, { -13364, 10, -4 }, { 581, 10, -4 }, { 11438, 10, -4 }, { 40215, 10, -4 }, { -3738, 10, -4 }, { 31827, 10, -4 }, { 41794, 10, -4 }, { 30527, 10, -4 }, { 3755, 10, -3 }, { -722, 10, -3 }, { -31057, 10, -4 }, { -27689, 10, -4 }, { -51468, 10, -4 }, { -49902, 10, -4 }, { -21539, 10, -4 }, { -6906, 10, -4 }, { -1753, 10, -3 }, { 6348, 10, -4 }, { 7234, 10, -4 }, { -7366, 10, -4 } }, z { { -28874, 10, -4 }, { 1548, 10, -4 }, { 22887, 10, -4 }, { -17313, 10, -4 }, { 13461, 10, -4 }, { 3581, 10, -4 }, { -8192, 10, -4 }, { 3496, 10, -4 }, { -2664, 10, -4 }, { 1582, 10, -4 }, { 1745, 10, -4 }, { 138, 10, -2 }, { 3862, 10, -4 }, { -314, 10, -4 }, { -12785, 10, -4 }, { 23508, 10, -4 }, { -10237, 10, -4 }, { -16555, 10, -4 }, { 8184, 10, -4 }, { 1638, 10, -4 }, { 10315, 10, -4 }, { 3768, 10, -4 }, { -8686, 10, -4 }, { 8107, 10, -4 }, { -18133, 10, -4 }, { 227, 10, -3 }, { -7479, 10, -4 }, { 409, 10, -3 }, { -17791, 10, -4 }, { 26893, 10, -4 }, { 19187, 10, -4 }, { 32252, 10, -4 }, { -12982, 10, -4 }, { 10328, 10, -4 }, { -1827, 10, -4 }, { 13766, 10, -4 }, { 2033, 10, -4 }, { 9779, 10, -4 }, { -13059, 10, -4 }, { -23148, 10, -4 }, { -25574, 10, -4 }, { 9467, 10, -4 }, { -2419, 10, -4 }, { 7632, 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 "000091F700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 931548, 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 { 30461, 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 { "10165383 225 18190751834315755429", "105312 117 17969222239697731300", "10764073 3 15617284344394206739", "107951 10 18124887754589953301", "108634 29 17904444705922048119", "121448 382 18126280844533930224", "12293681 160 17984690130512568257", "12293681 25 18128235973443853910", "12643181 29 18118975681560088046", "12714826 92 18334579091588223506", "13149001 5 18339624733405563309", "14022347 108 17534616320372301147", "14114211 68 18045209450403568109", "15163728 17 17244976035195692061", "15463212 79 17749388148688966776", "15775530 1 18054771047541150448", "16752209 62 18041547131168198107", "1813 80 17755303718625305147", "19319366 153 17765154965138087361", "20600515 1 18052571968788315087", "20739085 24 17040908240342598641", "21049683 271 17617114932772433940", "21330990 113 18265358152256929137", "21452121 99 18044064995752982169", "22182313 1 18199455739980327296", "22907989 373 18261402177628069159", "23419403 2 18129663152680188801", "23557571 272 18190455150796331592", "23559900 14 18342177710149565846", "2748010 2 18051672619811101097", "3380486 145 17628901615332718720", "394222 165 17317040238971321840", "4409770 3 18407760335191819703", "484985 159 18198363791747995474", "57003041 14 18267876157810956930", "57262259 84 18337404819270457583", "57527358 35 15286472121162331769", "57527585 103 17841466698296277726", "59554788 281 17905566044268005217", "59755656 520 18051718558717800744", "621550 5 18122643887459550715", "70634741 139 18337123336817012822", "7237137 82 18262537982183111878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50439, 10, -2 }, { 827, 10, -2 }, { 494, 10, -2 }, { 21, 10, -1 }, { 1383, 10, -2 }, { 376, 10, -2 }, { 37, 10, -2 }, { 168, 10, -2 }, { 539, 10, -2 }, { -653, 10, -2 }, { -182, 10, -2 }, { -42, 10, -2 }, { -161, 10, -2 }, { 342, 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 { 1078521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 28, 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 { 3, 2, 10, 4, 12, 7, 11, 6, 8, 1, 9, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.18", "10 0.28", "11 0.59", "12 0.57", "13 0.09", "14 -0.15", "15 -0.15", "16 0.3", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.78", "24 -0.15", "25 0.3", "26 0.3", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.48", "6 -0.7", "7 -0.66", "8 0.12", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 44, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "6 13 19 20 21 22 24 rings", "6 8 9 14 15 17 18 rings", "7 5 6 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 1 } }