PC-Compounds ::= { { id { id cid 66557724 }, 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 }, element { cl, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 27, 28, 28, 28 }, aid2 { 26, 9, 10, 19, 20, 18, 8, 18, 31, 9, 11, 8, 9, 12, 13, 11, 16, 17, 14, 29, 15, 30, 15, 32, 33, 21, 34, 22, 35, 19, 36, 37, 24, 25, 22, 38, 39, 26, 27, 28, 26, 40, 27, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 44822, 10, -4 }, { -20681, 10, -4 }, { 8276, 10, -4 }, { -21275, 10, -4 }, { -17065, 10, -4 }, { -9768, 10, -4 }, { -31462, 10, -4 }, { -29689, 10, -4 }, { -20333, 10, -4 }, { -5347, 10, -4 }, { -1081, 10, -4 }, { -44181, 10, -4 }, { -40633, 10, -4 }, { -55128, 10, -4 }, { -53354, 10, -4 }, { 2352, 10, -4 }, { 11336, 10, -4 }, { -13712, 10, -4 }, { 1087, 10, -4 }, { 20878, 10, -4 }, { 14599, 10, -4 }, { 19051, 10, -4 }, { 46452, 10, -4 }, { 26013, 10, -4 }, { 28531, 10, -4 }, { 388, 10, -2 }, { 41318, 10, -4 }, { 60193, 10, -4 }, { -45832, 10, -4 }, { -40177, 10, -4 }, { -9359, 10, -4 }, { -65028, 10, -4 }, { -61886, 10, -4 }, { -1061, 10, -4 }, { 14864, 10, -4 }, { 3393, 10, -4 }, { 313, 10, -3 }, { 20712, 10, -4 }, { 28597, 10, -4 }, { 1996, 10, -3 }, { 24994, 10, -4 }, { 47161, 10, -4 }, { 64733, 10, -4 }, { 59893, 10, -4 }, { 66791, 10, -4 } }, y { { -783, 10, -3 }, { -25057, 10, -4 }, { 25345, 10, -4 }, { 38317, 10, -4 }, { 15151, 10, -4 }, { -13344, 10, -4 }, { -4199, 10, -4 }, { 9593, 10, -4 }, { -13315, 10, -4 }, { -30933, 10, -4 }, { -23396, 10, -4 }, { -9434, 10, -4 }, { 18151, 10, -4 }, { -876, 10, -4 }, { 12916, 10, -4 }, { -41454, 10, -4 }, { -26521, 10, -4 }, { 28669, 10, -4 }, { 30649, 10, -4 }, { 2048, 10, -3 }, { -4434, 10, -3 }, { -36983, 10, -4 }, { 10613, 10, -4 }, { 10034, 10, -4 }, { 25992, 10, -4 }, { 5101, 10, -4 }, { 21058, 10, -4 }, { 5614, 10, -4 }, { -20136, 10, -4 }, { 28918, 10, -4 }, { 8564, 10, -4 }, { -4948, 10, -4 }, { 19568, 10, -4 }, { -47241, 10, -4 }, { -20882, 10, -4 }, { 25598, 10, -4 }, { 41372, 10, -4 }, { -52447, 10, -4 }, { -3938, 10, -3 }, { 582, 10, -3 }, { 34299, 10, -4 }, { 25511, 10, -4 }, { 11058, 10, -4 }, { -496, 10, -3 }, { 6895, 10, -4 } }, z { { 17122, 10, -4 }, { -12541, 10, -4 }, { 4855, 10, -4 }, { -3047, 10, -4 }, { -23, 10, -2 }, { 7682, 10, -4 }, { 1111, 10, -4 }, { 27, 10, -4 }, { -108, 10, -4 }, { -7284, 10, -4 }, { 3692, 10, -4 }, { 343, 10, -3 }, { 1263, 10, -4 }, { 4668, 10, -4 }, { 3584, 10, -4 }, { -12498, 10, -4 }, { 9641, 10, -4 }, { -3623, 10, -4 }, { -6086, 10, -4 }, { 2307, 10, -4 }, { -6425, 10, -4 }, { 4502, 10, -4 }, { -2872, 10, -4 }, { 9994, 10, -4 }, { -7971, 10, -4 }, { 7404, 10, -4 }, { -10561, 10, -4 }, { -5966, 10, -4 }, { 4444, 10, -4 }, { 572, 10, -4 }, { -3108, 10, -4 }, { 6504, 10, -4 }, { 4558, 10, -4 }, { -21026, 10, -4 }, { 18224, 10, -4 }, { -15559, 10, -4 }, { -7015, 10, -4 }, { -10303, 10, -4 }, { 9106, 10, -4 }, { 17986, 10, -4 }, { -14006, 10, -4 }, { -18571, 10, -4 }, { -14321, 10, -4 }, { -8797, 10, -4 }, { 2679, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F7971C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855981, 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 { 40669, 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 { "10675989 125 16681457028936044487", "10693767 8 16907765040800599903", "10939801 23 18335128809912853832", "11014199 57 17258215697382304662", "11200772 71 17972621020004653644", "11513181 2 18057313990666537247", "11578080 2 16734088061008640751", "12788726 201 17691686005622341110", "12978246 48 18336820914408995608", "13122387 1 17475229098884651702", "13402501 40 18341902883033136932", "138480 1 18050852113242565191", "14028597 1 17631193960534361105", "14114211 80 18269575959874664464", "14251757 5 18193573378952966716", "14289585 56 17240202106675075524", "14659021 117 17693081273256616448", "14790565 3 18337961189450655989", "14866123 147 18268993261762414583", "15403338 16 17241867823087018003", "15420108 30 18130510747965916423", "16719943 64 18409452526826433014", "17859628 97 18410295847559618797", "19319366 153 17676764392194040400", "19591789 44 18266457788243558017", "19930381 70 18338518521723393599", "20028762 73 18056200404779344807", "20764821 26 18411140212724251622", "20775438 99 16401935854027991431", "21133410 171 16688177154248749622", "21344244 246 18339630171693516423", "22113638 7 18265328593659313308", "3298306 158 18410573963966940685", "338550 245 18335420136922236908", "42626532 9 17756731649312710307", "5265222 85 18265064681226376212", "5385378 56 18270415893034201393", "57091435 65 18337675187425070895", "5776283 40 18266480814227877398", "6138700 20 18410299120224491149", "6287921 2 18055069852900336571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56025, 10, -2 }, { 1052, 10, -2 }, { 586, 10, -2 }, { 114, 10, -2 }, { 92, 10, -2 }, { 397, 10, -2 }, { -5, 10, -2 }, { -573, 10, -2 }, { -118, 10, -2 }, { 93, 10, -2 }, { 174, 10, -2 }, { 84, 10, -2 }, { 46, 10, -2 }, { -105, 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 { 1210841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3087, 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, 208, 206, 180, 196, 14, 193, 57, 118, 103, 168, 194, 92, 154, 62, 9, 164, 138, 27, 79, 96, 70, 182, 54, 187, 24, 82, 123, 189, 102, 39, 21, 131, 42, 104, 30, 73, 98, 136, 51, 181, 89, 53, 71, 64, 186, 6, 12, 161, 188, 197, 97, 46, 126, 34, 25, 177, 74, 13, 112, 55, 191, 22, 91, 26, 50, 119, 8, 140, 207, 75, 88, 172, 183, 33, 44, 171, 166, 203, 170, 110, 49, 68, 40, 31, 130, 137, 29, 201, 87, 48, 99, 173, 178, 111, 152, 35, 108, 3, 205, 133, 149, 81, 23, 117, 95, 105, 61, 90, 47, 106, 80, 144, 128, 60, 184, 176, 160, 37, 2, 127, 198, 120, 109, 41, 11, 200, 162, 59, 116, 107, 202, 69, 45, 199, 36, 146, 148, 169, 195, 72, 85, 114, 7, 167, 159, 143, 192, 86, 115, 142, 56, 157, 15, 163, 17, 83, 10, 129, 32, 20, 38, 16, 78, 158, 147, 150, 134, 155, 101, 18, 63, 141, 165, 58, 65, 43, 93, 100, 67, 121, 151, 113, 135, 28, 153, 139, 132, 19, 77, 4, 124, 94, 122, 174, 84, 185, 145, 5, 76, 204, 125, 179, 52, 156, 190, 66, 175 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.34", "2 -0.08", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.14", "29 0.15", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.57", "7 0.05", "8 0.12", "9 0.33" } }, { 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 { 6, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 9 10 11 rings", "6 10 11 16 17 21 22 rings", "6 20 23 24 25 26 27 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 28, 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 9 } } }