PC-Compounds ::= { { id { id cid 22025190 }, 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 }, element { o, o, 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, c, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 17, 20, 22, 16, 44, 16, 7, 9, 13, 19, 24, 8, 10, 11, 12, 11, 16, 14, 30, 15, 31, 32, 33, 34, 15, 35, 36, 18, 21, 19, 37, 20, 38, 39, 24, 40, 23, 41, 42, 25, 26, 43, 27, 45, 28, 46, 29, 47, 29, 48, 49 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 46, 47, 48, 49 }, conformers { { x { { -19031, 10, -4 }, { 30578, 10, -4 }, { -61326, 10, -4 }, { -53112, 10, -4 }, { -36625, 10, -4 }, { 17949, 10, -4 }, { -27896, 10, -4 }, { -28466, 10, -4 }, { -42679, 10, -4 }, { -19622, 10, -4 }, { -37833, 10, -4 }, { -20397, 10, -4 }, { -39137, 10, -4 }, { -11707, 10, -4 }, { -12073, 10, -4 }, { -5231, 10, -3 }, { -6799, 10, -4 }, { 1035, 10, -4 }, { 13219, 10, -4 }, { 21881, 10, -4 }, { -2274, 10, -4 }, { 39055, 10, -4 }, { 47967, 10, -4 }, { 10058, 10, -4 }, { 60351, 10, -4 }, { 43868, 10, -4 }, { 68636, 10, -4 }, { 52153, 10, -4 }, { 64537, 10, -4 }, { -40638, 10, -4 }, { -20587, 10, -4 }, { -38993, 10, -4 }, { -49088, 10, -4 }, { -3144, 10, -3 }, { -5186, 10, -4 }, { -5844, 10, -4 }, { -2241, 10, -4 }, { 2782, 10, -3 }, { 15757, 10, -4 }, { -8173, 10, -4 }, { 33029, 10, -4 }, { 45107, 10, -4 }, { 1404, 10, -3 }, { -67835, 10, -4 }, { 63647, 10, -4 }, { 34232, 10, -4 }, { 78276, 10, -4 }, { 4896, 10, -3 }, { 70986, 10, -4 } }, y { { -20352, 10, -4 }, { -6302, 10, -4 }, { 253, 10, -2 }, { 9725, 10, -4 }, { 1106, 10, -4 }, { -34597, 10, -4 }, { 2216, 10, -4 }, { 15448, 10, -4 }, { 13147, 10, -4 }, { -7383, 10, -4 }, { 22228, 10, -4 }, { 19312, 10, -4 }, { -10976, 10, -4 }, { -3321, 10, -4 }, { 9816, 10, -4 }, { 15491, 10, -4 }, { -25062, 10, -4 }, { -17324, 10, -4 }, { -22499, 10, -4 }, { -14476, 10, -4 }, { -3756, 10, -3 }, { 1555, 10, -4 }, { 9936, 10, -4 }, { -4183, 10, -3 }, { 4998, 10, -4 }, { 22661, 10, -4 }, { 12786, 10, -4 }, { 30448, 10, -4 }, { 25509, 10, -4 }, { 32655, 10, -4 }, { 29517, 10, -4 }, { -19604, 10, -4 }, { -10715, 10, -4 }, { -11847, 10, -4 }, { -1043, 10, -3 }, { 12735, 10, -4 }, { -7591, 10, -4 }, { -2124, 10, -3 }, { -8264, 10, -4 }, { -43801, 10, -4 }, { 7993, 10, -4 }, { -4944, 10, -4 }, { -51499, 10, -4 }, { 26757, 10, -4 }, { -4909, 10, -4 }, { 26609, 10, -4 }, { 8939, 10, -4 }, { 40354, 10, -4 }, { 31571, 10, -4 } }, z { { -9091, 10, -4 }, { 9267, 10, -4 }, { 12614, 10, -4 }, { 26841, 10, -4 }, { 3128, 10, -4 }, { 4118, 10, -4 }, { -7459, 10, -4 }, { -11887, 10, -4 }, { 5539, 10, -4 }, { -13394, 10, -4 }, { -3591, 10, -4 }, { -22773, 10, -4 }, { 10722, 10, -4 }, { -24176, 10, -4 }, { -2881, 10, -3 }, { 15866, 10, -4 }, { -4715, 10, -4 }, { 3776, 10, -4 }, { 787, 10, -3 }, { 16998, 10, -4 }, { -8796, 10, -4 }, { 17531, 10, -4 }, { 8842, 10, -4 }, { -414, 10, -3 }, { 4738, 10, -4 }, { 4863, 10, -4 }, { -3341, 10, -4 }, { -3218, 10, -4 }, { -7319, 10, -4 }, { -4299, 10, -4 }, { -26489, 10, -4 }, { 4042, 10, -4 }, { 15183, 10, -4 }, { 18424, 10, -4 }, { -29202, 10, -4 }, { -37223, 10, -4 }, { 7283, 10, -4 }, { 23269, 10, -4 }, { 23649, 10, -4 }, { -15417, 10, -4 }, { 24059, 10, -4 }, { 23975, 10, -4 }, { -703, 10, -3 }, { 19809, 10, -4 }, { 7754, 10, -4 }, { 7974, 10, -4 }, { -6541, 10, -4 }, { -6323, 10, -4 }, { -13614, 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 "015013E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837236, 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 { 55976, 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 { "10319688 77 9367350331850379322", "10369192 42 18411143562661409838", "10670039 82 18190447441741173686", "10985338 15 18199769001931439719", "11059048 146 18340476868313278552", "12390115 104 18343301500125257378", "12422481 6 17821728325441307468", "13583140 156 17026251346675876458", "13828863 39 18410294713725279969", "14114211 80 18342177790952136650", "14251764 75 18412265038778486984", "1454969 45 18337382859778374127", "14765038 42 18261960768781275372", "14840074 17 17894908572601935444", "14848178 5 11023828396860059576", "14950920 106 15865170422488236728", "15119646 57 17915457409943776424", "15163728 17 18341612638002642342", "151778 21 18338504254016168130", "15183329 4 15267347301628534168", "15297060 5 18343022212115036768", "15338160 23 18262806292768951795", "15513586 35 17535464048221941184", "15575132 122 17969202568842558526", "16067690 210 17560521806508161072", "16120349 67 18202013135443908936", "18393751 57 18113057134335493219", "18785283 64 18194957453143651338", "19032999 76 11386363742588114386", "19315092 285 12829498055949747726", "21120745 212 17978223095397376695", "21365058 113 17409381576295764670", "21458453 9 17968666037407314801", "21756936 100 18131343141991194738", "38570 142 17917998243522659434", "392239 28 16443349814001309010", "469060 322 16878498059222413494", "4756261 7 17609235772228585329", "50677037 204 17754165703159546700", "5081480 168 17770496444212871670", "5252454 2 18337940273291506706", "57527293 21 18113891616352998779", "57527585 103 15869966792576458784", "57724786 102 18056479444076614075", "6034566 193 18410002252237927157", "613672 6 8934723352780599520", "6523845 18 14117519848986715299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 1479, 10, -2 }, { 452, 10, -2 }, { 223, 10, -2 }, { 1588, 10, -2 }, { 396, 10, -2 }, { 48, 10, -2 }, { -1713, 10, -2 }, { -623, 10, -2 }, { 131, 10, -2 }, { 68, 10, -2 }, { -259, 10, -2 }, { -79, 10, -2 }, { -171, 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 { 1239502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 304, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 30, 17, 38, 73, 22, 114, 46, 18, 34, 126, 75, 88, 80, 43, 103, 100, 12, 81, 33, 92, 65, 51, 16, 99, 54, 58, 98, 24, 7, 41, 21, 132, 121, 101, 57, 97, 70, 76, 118, 4, 113, 84, 40, 56, 104, 3, 119, 42, 102, 95, 15, 52, 39, 128, 66, 27, 25, 19, 10, 68, 31, 78, 89, 9, 133, 47, 134, 37, 82, 63, 49, 45, 53, 96, 116, 32, 106, 131, 123, 8, 50, 64, 74, 61, 28, 48, 79, 112, 26, 14, 90, 60, 55, 107, 111, 67, 69, 105, 115, 83, 120, 87, 23, 125, 110, 44, 86, 127, 72, 129, 93, 20, 77, 29, 13, 5, 85, 71, 91, 122, 11, 35, 59, 2, 124, 130, 117, 6, 108, 109, 94, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.17", "10 0.08", "11 -0.15", "12 -0.15", "13 0.26", "14 -0.15", "15 -0.15", "16 0.81", "17 0.08", "18 -0.15", "19 0.17", "2 -0.56", "20 0.42", "21 -0.15", "22 0.42", "23 -0.14", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.5", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "6 -0.62", "7 -0.15", "9 -0.24" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "3 3 4 16 anion", "5 5 7 8 9 11 rings", "6 23 25 26 27 28 29 rings", "6 6 17 18 19 21 24 rings", "6 7 8 10 12 14 15 rings" } } }, count { heavy-atom 29, 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 1 } } }