Pairwise distance descriptor for 7-AIH+ (aug-cc-pVDZ)

This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 7-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.

本数据文件包含质子化7-氮杂吲哚（7-azaindole）分子所有原子对间计算得到的非等价原子间距离（R2）描述符集合。针对从50条轨迹模拟中提取的每个分子构型，R2描述符均以维度为120的向量形式表示。数据集的各行按照模拟时间与轨迹索引（1至50）的升序进行排序。