@MOLECULE AQACAL 24 26 1 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 0.3097 2.4750 -1.1803 C.2 1 RES1 0.0000 2 C2 -3.6289 1.1748 2.9345 C.3 1 RES1 0.0000 3 C3 2.2906 6.7318 0.9278 C.2 1 RES1 0.0000 4 C4 3.4224 6.4561 1.7848 C.2 1 RES1 0.0000 5 C5 3.5216 5.3794 2.6801 C.2 1 RES1 0.0000 6 C6 4.7931 5.2822 3.5295 C.3 1 RES1 0.0000 7 C7 2.3246 7.9512 0.0469 C.3 1 RES1 0.0000 8 C8 1.0660 1.3301 -0.7843 C.2 1 RES1 0.0000 9 C9 1.6260 1.1132 0.4582 C.2 1 RES1 0.0000 10 C10 2.4600 -0.1859 0.7030 C.3 1 RES1 0.0000 11 C11 -0.1845 2.6305 -2.5816 C.3 1 RES1 0.0000 12 C12 -2.1534 1.6550 3.1651 C.2 1 RES1 0.0000 13 C13 -1.3228 0.9863 4.0776 C.2 1 RES1 0.0000 14 C14 -0.0564 1.4395 4.5156 C.2 1 RES1 0.0000 15 C15 0.7173 0.5977 5.4779 C.3 1 RES1 0.0000 16 La1 0.3377 3.9290 2.0842 La 1 RES1 0.0000 17 O1 0.0034 3.4042 -0.3118 O.3 1 RES1 0.0000 18 O2 1.4915 1.8788 1.4721 O.3 1 RES1 0.0000 19 O3 -1.7696 2.6639 2.4611 O.3 1 RES1 0.0000 20 O4 0.4329 2.5643 4.1589 O.3 1 RES1 0.0000 21 O5 1.2409 5.9352 0.9842 O.3 1 RES1 0.0000 22 O6 2.6288 4.4745 2.9097 O.3 1 RES1 0.0000 23 O7 -1.6638 5.3501 1.3420 O.2 1 RES1 0.0000 24 O8 0.0487 5.6377 3.9943 O.2 1 RES1 0.0000 @BOND 1 1 8 un 2 1 11 1 3 1 17 1 4 2 12 1 5 3 4 un 6 3 7 1 7 3 21 1 8 4 5 un 9 5 6 1 10 5 22 1 11 8 9 un 12 9 10 1 13 9 18 1 14 12 13 un 15 12 19 1 16 13 14 un 17 14 15 1 18 14 20 1 19 16 17 1 20 16 18 1 21 16 19 1 22 16 20 1 23 16 21 1 24 16 22 1 25 16 23 un 26 16 24 un @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 @CRYSIN 9.0440 11.4560 10.7240 95.5700 114.6600 100.2800 2 1