PC-Compounds ::= { { id { id cid 53029070 }, 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, 58, 59, 60 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 12, 12, 13, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 16, 29, 33, 7, 8, 11, 12, 16, 44, 13, 14, 16, 34, 35, 14, 18, 11, 13, 36, 37, 12, 15, 38, 39, 40, 41, 17, 20, 19, 42, 43, 23, 24, 21, 45, 25, 26, 22, 46, 22, 47, 48, 27, 49, 28, 50, 30, 51, 31, 52, 29, 53, 29, 54, 32, 55, 32, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -17778, 10, -4 }, { 14007, 10, -4 }, { -86654, 10, -4 }, { -3949, 10, -4 }, { 27847, 10, -4 }, { -24458, 10, -4 }, { 5319, 10, -4 }, { -759, 10, -4 }, { -23126, 10, -4 }, { 48592, 10, -4 }, { -14873, 10, -4 }, { 39786, 10, -4 }, { -30605, 10, -4 }, { -10514, 10, -4 }, { 5381, 10, -3 }, { 15886, 10, -4 }, { -45397, 10, -4 }, { 12827, 10, -4 }, { 62785, 10, -4 }, { -6313, 10, -4 }, { 1674, 10, -3 }, { 7154, 10, -4 }, { -51562, 10, -4 }, { -53097, 10, -4 }, { 57322, 10, -4 }, { 76553, 10, -4 }, { -65426, 10, -4 }, { -66961, 10, -4 }, { -73125, 10, -4 }, { 65628, 10, -4 }, { 84859, 10, -4 }, { 79396, 10, -4 }, { -93914, 10, -4 }, { -54, 10, -4 }, { 9609, 10, -4 }, { -2984, 10, -3 }, { -16637, 10, -4 }, { 42969, 10, -4 }, { 5711, 10, -3 }, { 36878, 10, -4 }, { 45292, 10, -4 }, { 59244, 10, -4 }, { 45393, 10, -4 }, { 28414, 10, -4 }, { 20882, 10, -4 }, { -13732, 10, -4 }, { 27219, 10, -4 }, { 10097, 10, -4 }, { -45864, 10, -4 }, { -48503, 10, -4 }, { 46637, 10, -4 }, { 80924, 10, -4 }, { -70171, 10, -4 }, { -72335, 10, -4 }, { 6137, 10, -3 }, { 95579, 10, -4 }, { 85863, 10, -4 }, { -9285, 10, -3 }, { -91218, 10, -4 }, { -104516, 10, -4 } }, y { { 27574, 10, -4 }, { 24664, 10, -4 }, { 684, 10, -4 }, { 9649, 10, -4 }, { 26129, 10, -4 }, { -12896, 10, -4 }, { 18462, 10, -4 }, { -4395, 10, -4 }, { 6657, 10, -4 }, { 19024, 10, -4 }, { 15614, 10, -4 }, { 30604, 10, -4 }, { -3404, 10, -4 }, { -14607, 10, -4 }, { 10065, 10, -4 }, { 2352, 10, -3 }, { -2328, 10, -4 }, { -8243, 10, -4 }, { -1101, 10, -4 }, { -28043, 10, -4 }, { -21618, 10, -4 }, { -31542, 10, -4 }, { 10163, 10, -4 }, { -13808, 10, -4 }, { -13464, 10, -4 }, { 938, 10, -4 }, { 11176, 10, -4 }, { -12797, 10, -4 }, { -306, 10, -4 }, { -23788, 10, -4 }, { -9384, 10, -4 }, { -21748, 10, -4 }, { -11452, 10, -4 }, { 27205, 10, -4 }, { 1326, 10, -3 }, { 12768, 10, -4 }, { 1503, 10, -4 }, { 12861, 10, -4 }, { 23166, 10, -4 }, { 36707, 10, -4 }, { 37004, 10, -4 }, { 16198, 10, -4 }, { 5721, 10, -4 }, { 24814, 10, -4 }, { -1031, 10, -4 }, { -35993, 10, -4 }, { -24335, 10, -4 }, { -41976, 10, -4 }, { 19328, 10, -4 }, { -23645, 10, -4 }, { -15097, 10, -4 }, { 10531, 10, -4 }, { 20938, 10, -4 }, { -2211, 10, -3 }, { -33406, 10, -4 }, { -7795, 10, -4 }, { -29783, 10, -4 }, { -18162, 10, -4 }, { -16323, 10, -4 }, { -8802, 10, -4 } }, z { { -2019, 10, -4 }, { -11032, 10, -4 }, { 1175, 10, -4 }, { 3516, 10, -4 }, { 7582, 10, -4 }, { 284, 10, -3 }, { 10641, 10, -4 }, { 2881, 10, -4 }, { -1175, 10, -3 }, { -388, 10, -3 }, { -2891, 10, -4 }, { 773, 10, -4 }, { -3449, 10, -4 }, { 1906, 10, -4 }, { 7433, 10, -4 }, { 1053, 10, -4 }, { -2239, 10, -4 }, { 3364, 10, -4 }, { 2724, 10, -4 }, { 1174, 10, -4 }, { 2575, 10, -4 }, { 1412, 10, -4 }, { -2961, 10, -4 }, { -372, 10, -4 }, { -725, 10, -4 }, { 1813, 10, -4 }, { -1813, 10, -4 }, { 776, 10, -4 }, { 56, 10, -4 }, { -5086, 10, -4 }, { -255, 10, -3 }, { -5997, 10, -4 }, { 3072, 10, -4 }, { 14492, 10, -4 }, { 19277, 10, -4 }, { -1785, 10, -3 }, { -18929, 10, -4 }, { -11017, 10, -4 }, { -9422, 10, -4 }, { -7846, 10, -4 }, { 7746, 10, -4 }, { 1474, 10, -3 }, { 12976, 10, -4 }, { 17638, 10, -4 }, { 4137, 10, -4 }, { 572, 10, -4 }, { 2941, 10, -4 }, { 857, 10, -4 }, { -4147, 10, -4 }, { 148, 10, -4 }, { -137, 10, -4 }, { 4452, 10, -4 }, { -2325, 10, -4 }, { 2198, 10, -4 }, { -7792, 10, -4 }, { -3267, 10, -4 }, { -9398, 10, -4 }, { -5519, 10, -4 }, { 12504, 10, -4 }, { 3761, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032928CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1156999, 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 { 45686, 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 { "10050765 1 18194681703247323098", "117089 54 17699580148220323646", "11828532 37 18334869354675072718", "12144600 37 18264210386535056099", "13402501 40 18412824660807487030", "13533116 47 18201434822809818128", "13811026 1 18335422386905150331", "14216079 64 18413108351612568002", "14725015 67 18412823561031920192", "15064986 96 17988654008160867287", "15131766 46 15192999562356337568", "15183329 4 17917441959416867321", "15264996 151 18116146680763432042", "15840311 113 18114744940407862701", "15849732 13 18202562873640551974", "15890870 6 18335706036285617942", "16067689 302 18341896247383089334", "16664035 1 18343863325683704664", "19315958 150 18271522126296754560", "19611394 137 17823992323869332379", "20721686 56 18335423487276237955", "21049683 271 18261112950082531381", "21267235 1 18410011030919231144", "21781051 124 17968392237157314419", "22311459 1 18410011018250925426", "23559900 14 18268985557408821688", "23569917 315 18338241561180116259", "24893992 56 18334013921395543443", "3004659 81 18260545641792534144", "335352 9 18410293631583289110", "3383291 50 18410569596418191786", "350125 39 18408881819624303737", "4093350 32 17346601859019990534", "439807 62 18409451380323359644", "484989 97 18336270119366184658", "6138700 20 18409729560268843920", "6679774 75 18188472662623149090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64657, 10, -2 }, { 253, 10, -1 }, { 342, 10, -2 }, { 8, 10, -1 }, { 801, 10, -2 }, { 52, 10, -2 }, { 3, 10, -2 }, { -91, 10, -1 }, { 103, 10, -2 }, { -381, 10, -2 }, { 0, 10, 0 }, { -22, 10, -2 }, { 16, 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 { 1391336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3517, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 59, 92, 26, 52, 5, 24, 117, 48, 22, 21, 77, 113, 89, 69, 80, 49, 35, 31, 88, 47, 19, 75, 91, 43, 8, 100, 32, 98, 55, 13, 112, 107, 87, 11, 102, 17, 20, 34, 50, 3, 27, 25, 96, 60, 93, 36, 85, 10, 70, 66, 81, 82, 76, 12, 110, 29, 37, 40, 6, 45, 105, 14, 56, 65, 94, 23, 63, 83, 7, 2, 111, 46, 54, 74, 67, 78, 51, 72, 53, 108, 116, 95, 101, 73, 44, 106, 103, 64, 86, 18, 57, 79, 30, 62, 99, 97, 71, 42, 39, 41, 90, 15, 114, 16, 104, 58, 84, 9, 28, 38, 68, 33, 61, 109, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "11 0.57", "12 0.3", "13 0.3", "14 0.18", "15 0.14", "16 0.57", "17 0.09", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.48", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.63", "7 0.36", "8 0.12", "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 { 94, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 17 23 24 27 28 29 rings", "6 19 25 26 30 31 32 rings", "6 8 14 18 20 21 22 rings", "7 4 6 8 9 11 13 14 rings" } } }, count { heavy-atom 33, 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 6 } } }