PC-Compounds ::= { { id { id cid 67981500 }, 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 }, element { s, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 25, 22, 22, 22, 13, 15, 9, 10, 13, 15, 18, 33, 12, 15, 11, 16, 19, 14, 30, 17, 18, 22, 20, 31, 23, 24, 32, 21, 34, 21, 35, 36, 26, 37, 27, 38, 29, 39, 40, 28, 41, 28, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, 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, 46 }, conformers { { x { { -2001, 10, -4 }, { -38806, 10, -4 }, { -50863, 10, -4 }, { -51534, 10, -4 }, { 14694, 10, -4 }, { -41, 10, -3 }, { 4861, 10, -4 }, { -23166, 10, -4 }, { -7926, 10, -4 }, { 8028, 10, -4 }, { 5404, 10, -4 }, { -18596, 10, -4 }, { 15576, 10, -4 }, { -32109, 10, -4 }, { -9945, 10, -4 }, { 13822, 10, -4 }, { 29223, 10, -4 }, { -33863, 10, -4 }, { 8575, 10, -4 }, { 16991, 10, -4 }, { 14368, 10, -4 }, { -434, 10, -2 }, { 32027, 10, -4 }, { 39307, 10, -4 }, { -17164, 10, -4 }, { 44917, 10, -4 }, { 52195, 10, -4 }, { 55, 10, -1 }, { -25204, 10, -4 }, { -17413, 10, -4 }, { 15789, 10, -4 }, { -43636, 10, -4 }, { -25154, 10, -4 }, { 6757, 10, -4 }, { 21475, 10, -4 }, { 16856, 10, -4 }, { 24324, 10, -4 }, { 37244, 10, -4 }, { -1464, 10, -3 }, { -2319, 10, -3 }, { 47108, 10, -4 }, { 60046, 10, -4 }, { 65037, 10, -4 }, { -34319, 10, -4 }, { -19548, 10, -4 }, { -28234, 10, -4 } }, y { { -14073, 10, -4 }, { -1054, 10, -3 }, { 7595, 10, -4 }, { -4967, 10, -4 }, { 26797, 10, -4 }, { 28004, 10, -4 }, { 5604, 10, -4 }, { 25461, 10, -4 }, { 967, 10, -3 }, { -8509, 10, -4 }, { -18197, 10, -4 }, { 3208, 10, -4 }, { 15018, 10, -4 }, { 7726, 10, -4 }, { 21835, 10, -4 }, { -12179, 10, -4 }, { 10489, 10, -4 }, { 18621, 10, -4 }, { -31556, 10, -4 }, { -2554, 10, -3 }, { -35228, 10, -4 }, { -94, 10, -4 }, { 5805, 10, -4 }, { 10913, 10, -4 }, { -24012, 10, -4 }, { 1544, 10, -4 }, { 6653, 10, -4 }, { 1968, 10, -4 }, { -22015, 10, -4 }, { -5491, 10, -4 }, { -4806, 10, -4 }, { 22596, 10, -4 }, { 33636, 10, -4 }, { -39297, 10, -4 }, { -28402, 10, -4 }, { -45626, 10, -4 }, { 5569, 10, -4 }, { 14526, 10, -4 }, { -34615, 10, -4 }, { -21182, 10, -4 }, { -2072, 10, -4 }, { 6978, 10, -4 }, { -1345, 10, -4 }, { -28074, 10, -4 }, { -25072, 10, -4 }, { -11559, 10, -4 } }, z { { -19861, 10, -4 }, { 16376, 10, -4 }, { 17378, 10, -4 }, { -424, 10, -4 }, { 8088, 10, -4 }, { -12194, 10, -4 }, { 3414, 10, -4 }, { -9572, 10, -4 }, { 1008, 10, -4 }, { 5592, 10, -4 }, { -4093, 10, -4 }, { 5951, 10, -4 }, { 4596, 10, -4 }, { 3255, 10, -4 }, { -7498, 10, -4 }, { 17738, 10, -4 }, { 1198, 10, -4 }, { -4364, 10, -4 }, { -1635, 10, -4 }, { 20198, 10, -4 }, { 10512, 10, -4 }, { 9177, 10, -4 }, { -11638, 10, -4 }, { 10825, 10, -4 }, { -19434, 10, -4 }, { -14847, 10, -4 }, { 7616, 10, -4 }, { -5219, 10, -4 }, { -32141, 10, -4 }, { 12328, 10, -4 }, { 25478, 10, -4 }, { -6815, 10, -4 }, { -15265, 10, -4 }, { -9046, 10, -4 }, { 29666, 10, -4 }, { 12422, 10, -4 }, { -19295, 10, -4 }, { 20866, 10, -4 }, { -18473, 10, -4 }, { -10755, 10, -4 }, { -24851, 10, -4 }, { 15114, 10, -4 }, { -7718, 10, -4 }, { -31778, 10, -4 }, { -41009, 10, -4 }, { -33364, 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 "040D50BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1138323, 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 { 35538, 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 { "10190108 129 18266751353702004435", "10366900 7 18260832618089413065", "10906281 52 17749975292125075561", "11445158 3 17241054339259282164", "11488393 25 17985001296898921966", "11578080 2 16082482242222834951", "11963148 33 18040718112402400139", "12035759 4 18124848343764368871", "12156800 1 17831055602786594655", "12166972 35 8934991556265563043", "12422481 6 17485677010686412895", "12592029 89 18335988584249057794", "12839892 36 18114732759906413514", "13140716 1 18191312786929919337", "133893 2 17390190829673342658", "13583140 156 18187915162734707877", "14223421 5 18044092354309250033", "14251751 93 18272368702139896431", "14251757 17 17417545643763608654", "14790565 3 18261967352486098364", "14840074 17 18411981373489664381", "15420108 30 17988084388017115921", "15849732 13 17676207979618589004", "17980427 23 16733279983790700933", "19591789 44 18335422417170102104", "20028762 73 18269842089113321583", "20567600 347 18187371995648591442", "20642791 13 17764858492140223898", "20691752 17 18191568930379096968", "20905425 154 18119533137352603068", "22956985 138 17679576749522698730", "23419403 2 17407456520572208230", "23558518 356 17836360819467724152", "23559900 14 17756979013426299802", "25222932 49 18190754205660254187", "2818148 4 18271792506766278118", "3178227 256 18262815054275499513", "3298306 158 18336544928379396432", "3383291 50 18270125592211686998", "469060 322 18116129229667555151", "5265222 85 18335146419347435940", "57091435 65 18267582408002778734", "59755656 215 18186804634267559904", "6669772 16 18273215266908312414", "81228 2 17765133360935188648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55713, 10, -2 }, { 896, 10, -2 }, { 354, 10, -2 }, { 212, 10, -2 }, { 51, 10, -2 }, { 167, 10, -2 }, { 79, 10, -2 }, { -299, 10, -2 }, { -11, 10, -1 }, { -37, 10, -2 }, { 4, 10, -1 }, { -94, 10, -2 }, { 157, 10, -2 }, { -118, 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 { 1198729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 166, 55, 158, 118, 147, 64, 29, 107, 31, 103, 67, 94, 99, 165, 139, 58, 167, 74, 68, 96, 115, 140, 76, 133, 34, 164, 132, 37, 170, 5, 66, 63, 100, 7, 44, 110, 130, 54, 51, 70, 12, 141, 23, 112, 92, 142, 154, 109, 137, 104, 111, 138, 114, 150, 121, 124, 32, 136, 127, 48, 151, 101, 120, 53, 24, 47, 28, 161, 17, 27, 129, 134, 152, 102, 22, 144, 3, 122, 82, 35, 19, 69, 11, 98, 148, 85, 77, 81, 162, 88, 26, 91, 119, 2, 60, 78, 159, 6, 117, 163, 59, 40, 97, 93, 42, 149, 156, 18, 8, 145, 38, 131, 113, 153, 80, 146, 65, 41, 126, 160, 21, 106, 62, 4, 168, 36, 73, 157, 128, 71, 45, 30, 116, 50, 61, 56, 49, 135, 108, 39, 105, 125, 46, 155, 13, 25, 123, 84, 57, 95, 10, 90, 75, 79, 83, 89, 143, 169, 43, 72, 9, 87, 14, 16, 52, 86, 15, 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 { "40", "1 -0.33", "10 0.12", "11 0.1", "12 -0.15", "13 0.54", "14 -0.14", "15 0.62", "16 -0.15", "17 0.09", "18 -0.04", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "23 -0.15", "24 -0.15", "25 0.23", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.29", "8 -0.54", "9 0.12" } }, { 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 { "7", "1 29 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "6 10 11 16 19 20 21 rings", "6 17 23 24 26 27 28 rings", "6 8 9 12 14 15 18 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 2 } } }