PC-Compounds ::= { { id { id cid 73214 }, 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 }, element { f, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 26, 26, 27, 28, 28, 28 }, aid2 { 20, 16, 25, 22, 25, 26, 48, 27, 11, 12, 15, 13, 14, 22, 17, 18, 25, 19, 27, 47, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 20, 21, 17, 19, 37, 38, 39, 23, 24, 40, 41, 23, 24, 42, 26, 43, 44, 45, 46, 28, 49, 50, 51 }, order { single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 19, bottom 17, below 37, parity counterclockwise, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 15827, 10, -4 }, { -48267, 10, -4 }, { 79132, 10, -4 }, { -31464, 10, -4 }, { 91376, 10, -4 }, { -7982, 10, -3 }, { 28955, 10, -4 }, { 57758, 10, -4 }, { -27251, 10, -4 }, { -67739, 10, -4 }, { 3757, 10, -3 }, { 35335, 10, -4 }, { 51341, 10, -4 }, { 48877, 10, -4 }, { 15091, 10, -4 }, { -49584, 10, -4 }, { -35688, 10, -4 }, { -13074, 10, -4 }, { -54556, 10, -4 }, { 8517, 10, -4 }, { 6992, 10, -4 }, { 7164, 10, -3 }, { -5369, 10, -4 }, { -6894, 10, -4 }, { -34984, 10, -4 }, { 77476, 10, -4 }, { -79359, 10, -4 }, { -91837, 10, -4 }, { 3869, 10, -3 }, { 33216, 10, -4 }, { 36655, 10, -4 }, { 291, 10, -2 }, { 50488, 10, -4 }, { 57725, 10, -4 }, { 4751, 10, -3 }, { 53638, 10, -4 }, { -56691, 10, -4 }, { -33293, 10, -4 }, { -34602, 10, -4 }, { -48139, 10, -4 }, { -54687, 10, -4 }, { 11487, 10, -4 }, { -9499, 10, -4 }, { -1246, 10, -3 }, { 75494, 10, -4 }, { 73541, 10, -4 }, { -68542, 10, -4 }, { 94845, 10, -4 }, { -90997, 10, -4 }, { -93333, 10, -4 }, { -100457, 10, -4 } }, y { { -21971, 10, -4 }, { -124, 10, -2 }, { -545, 10, -3 }, { -25544, 10, -4 }, { 1167, 10, -3 }, { 19968, 10, -4 }, { 538, 10, -4 }, { 2806, 10, -4 }, { -4469, 10, -4 }, { 5622, 10, -4 }, { -11285, 10, -4 }, { 13687, 10, -4 }, { -753, 10, -3 }, { 12622, 10, -4 }, { -717, 10, -4 }, { 123, 10, -3 }, { 508, 10, -3 }, { -3211, 10, -4 }, { 9593, 10, -4 }, { -12142, 10, -4 }, { 9409, 10, -4 }, { 2806, 10, -4 }, { -13371, 10, -4 }, { 8178, 10, -4 }, { -15074, 10, -4 }, { 13794, 10, -4 }, { 1116, 10, -3 }, { 5, 10, -1 }, { -15736, 10, -4 }, { -18799, 10, -4 }, { 17837, 10, -4 }, { 20649, 10, -4 }, { -3525, 10, -4 }, { -16414, 10, -4 }, { 9411, 10, -4 }, { 22461, 10, -4 }, { 1664, 10, -4 }, { 15437, 10, -4 }, { 3584, 10, -4 }, { 8296, 10, -4 }, { 20216, 10, -4 }, { 18355, 10, -4 }, { -22445, 10, -4 }, { 1628, 10, -3 }, { 23631, 10, -4 }, { 13206, 10, -4 }, { -1773, 10, -4 }, { 13293, 10, -4 }, { 4092, 10, -4 }, { -4907, 10, -4 }, { 11317, 10, -4 } }, z { { 7823, 10, -4 }, { -2086, 10, -4 }, { -4394, 10, -4 }, { 5615, 10, -4 }, { 974, 10, -3 }, { -4485, 10, -4 }, { -2289, 10, -4 }, { -531, 10, -4 }, { -4282, 10, -4 }, { 9333, 10, -4 }, { -3188, 10, -4 }, { -128, 10, -3 }, { -8614, 10, -4 }, { 5738, 10, -4 }, { -2774, 10, -4 }, { -6355, 10, -4 }, { -10957, 10, -4 }, { -3773, 10, -4 }, { 5356, 10, -4 }, { 2373, 10, -4 }, { -844, 10, -3 }, { 876, 10, -4 }, { 1881, 10, -4 }, { -8934, 10, -4 }, { 366, 10, -4 }, { 9417, 10, -4 }, { 4063, 10, -4 }, { 98, 10, -2 }, { 6772, 10, -4 }, { -9886, 10, -4 }, { -11347, 10, -4 }, { 446, 10, -3 }, { -18791, 10, -4 }, { -9129, 10, -4 }, { 16136, 10, -4 }, { 5929, 10, -4 }, { -14685, 10, -4 }, { -8382, 10, -4 }, { -2176, 10, -3 }, { 14141, 10, -4 }, { 2691, 10, -4 }, { -12693, 10, -4 }, { 6068, 10, -4 }, { -13529, 10, -4 }, { 5094, 10, -4 }, { 19594, 10, -4 }, { 16255, 10, -4 }, { 799, 10, -4 }, { 20668, 10, -4 }, { 5424, 10, -4 }, { 7485, 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 "00011DFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 765471, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50763, 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 { "10 15 18113899347383412129", "10299344 5 13695871423951950417", "106641 1 17676209082613021673", "11135926 11 17967523571659006631", "11181472 205 16486706757166528272", "11315181 36 17346882269330004323", "12166972 35 10737290142891288414", "12838862 33 18187916275584710381", "13668630 136 12685085973890800040", "14251764 18 18334574646777009455", "14251764 46 18343022186191855477", "14344974 52 17203319045018973025", "15131766 46 15839269394813949496", "15183329 4 14764349331654492643", "15247644 1 14707212128376990617", "15461852 350 15626216940689443709", "15510794 2 18060144240786290798", "155225 1 17846782880741993625", "15716309 27 13767931230208947385", "17093844 174 18341612646407635707", "1818759 1 8862939498504257413", "18335252 98 11818990777803789816", "2026 5 11458687397187694320", "21033648 29 18201426038730694914", "21095086 128 12829485948373844128", "21150785 3 12391511979596530673", "21792961 116 14851872661055388319", "22224240 67 18113338613448473291", "23559900 14 18339636845671955464", "23576562 1 14763763352345263745", "246663 6 12829488142653732888", "24771293 8 18263358248038839484", "3178227 256 17603305960123190240", "335352 9 18334859428561878007", "3633792 109 16845301509946960118", "4073 2 18261959651815185842", "4093350 32 17989208105458606630", "4340502 62 15647053755234540882", "5104073 3 17896602975691343705", "5385378 56 18114461167212367378", "54039377 194 8718819895703246513", "5758199 1 18408040706119108514", "59682541 35 18040720277133734761", "636775 72 18343863320603007241", "636775 8 11239990188427515437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51968, 10, -2 }, { 2704, 10, -2 }, { 179, 10, -2 }, { 95, 10, -2 }, { 246, 10, -2 }, { 54, 10, -2 }, { -1, 10, -2 }, { -1337, 10, -2 }, { 742, 10, -2 }, { 62, 10, -2 }, { 29, 10, -2 }, { 18, 10, -2 }, { -13, 10, -2 }, { 85, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1094282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2916, 10, -1 } } } } }, 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, 101, 55, 38, 51, 94, 57, 8, 54, 90, 40, 80, 36, 53, 29, 104, 105, 52, 78, 23, 92, 22, 74, 88, 19, 65, 97, 6, 86, 31, 35, 27, 84, 70, 89, 37, 42, 67, 44, 73, 4, 59, 93, 3, 96, 81, 72, 85, 71, 21, 14, 100, 95, 49, 28, 76, 69, 41, 32, 56, 50, 47, 98, 64, 60, 10, 45, 2, 99, 5, 39, 103, 7, 46, 68, 77, 63, 24, 87, 106, 25, 83, 43, 79, 34, 66, 33, 9, 61, 82, 48, 17, 102, 75, 62, 13, 18, 58, 16, 20, 12, 30, 26, 11, 91, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.19", "10 -0.73", "11 0.37", "12 0.37", "13 0.3", "14 0.3", "15 0.1", "16 0.28", "17 0.3", "18 0.12", "19 0.3", "2 -0.43", "20 0.19", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.78", "26 0.34", "27 0.57", "28 0.06", "3 -0.57", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "47 0.37", "48 0.4", "5 -0.68", "6 -0.57", "7 -0.84", "8 -0.66", "9 -0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "5 2 9 16 17 25 rings", "6 15 18 20 21 23 24 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }