@MOLECULE barium(2+); 1,4,7,10,13,16-hexaoxacyclooctadecane; dihydrate 49 46 0 0 0 SMALL USER_CHARGES @ATOM 1 BA 0.4223 -0.5325 -0.9383 Ba 1 UNL11111111 0.8098 2 O 2.1404 -2.5422 0.1983 O.3 2 HOH22222222 -0.7879 3 O 1.7413 -1.3649 -3.5275 O.3 3 HOH33333333 -0.7207 4 O 1.6529 -0.1205 1.6280 O.3 4 UNL44444444 -0.4253 5 O -0.4321 -1.8038 1.4628 O.3 4 UNL44444444 -0.4483 6 O -2.9670 -1.4931 -0.1960 O.3 4 UNL44444444 -0.4197 7 C 3.3767 1.1295 0.5063 C.3 4 UNL44444444 -0.0917 8 C 2.8537 0.6546 1.8527 C.3 4 UNL44444444 -0.1343 9 C 0.9407 -0.4214 2.8530 C.3 4 UNL44444444 -0.1253 10 C 0.2861 -1.7821 2.7151 C.3 4 UNL44444444 -0.1052 11 C -1.7011 -2.4656 1.5062 C.3 4 UNL44444444 -0.0986 12 C -2.8023 -1.4399 1.2171 C.3 4 UNL44444444 -0.0650 13 O -0.3507 2.6209 0.0259 O.3 4 UNL44444444 -0.4240 14 O -3.5138 1.6787 -0.0237 O.3 4 UNL44444444 -0.4129 15 C 1.9536 2.9045 -0.3620 C.3 4 UNL44444444 -0.0776 16 C -3.8527 -0.5270 -0.7203 C.3 4 UNL44444444 -0.0560 17 C 0.8225 3.1459 0.6404 C.3 4 UNL44444444 -0.0761 18 C -1.4501 2.5179 0.9265 C.3 4 UNL44444444 -0.0945 19 C -2.6975 2.8279 0.0913 C.3 4 UNL44444444 -0.0578 20 C -3.0860 0.7638 -1.0235 C.3 4 UNL44444444 -0.0917 21 H 1.1930 -2.7835 0.3161 H 0 HOH0 0.3201 22 H 2.2369 -1.7175 0.7574 H 0 HOH0 0.3443 23 H 3.8373 0.3033 -0.0654 H 4 UNL4 0.1397 24 H 4.0947 1.9563 0.6047 H 4 UNL4 0.1126 25 H 2.6173 1.4983 2.5171 H 4 UNL4 0.1083 26 H 3.5722 -0.0144 2.3559 H 4 UNL4 0.1164 27 H 0.1976 0.3800 2.9813 H 4 UNL4 0.1154 28 H 1.6472 -0.4059 3.6988 H 4 UNL4 0.1135 29 H -0.4192 -1.9719 3.5382 H 4 UNL4 0.1135 30 H 1.0230 -2.6019 2.6626 H 4 UNL4 0.1316 31 H -1.8645 -2.9630 2.4728 H 4 UNL4 0.1210 32 H -1.6558 -3.2343 0.7168 H 4 UNL4 0.1427 33 H -3.7629 -1.7088 1.6865 H 4 UNL4 0.1136 34 H -2.5020 -0.4250 1.5251 H 4 UNL4 0.1376 35 H 1.8361 -1.9513 -2.7362 H 0 HOH0 0.3171 36 H 1.7743 -0.4484 -3.1636 H 0 HOH0 0.3010 37 H 1.6178 3.0847 -1.3987 H 4 UNL4 0.1406 38 H 2.8247 3.5403 -0.1400 H 4 UNL4 0.1159 39 H -4.2213 -1.0166 -1.6398 H 4 UNL4 0.1410 40 H -4.7098 -0.3275 -0.0520 H 4 UNL4 0.1375 41 H 1.0235 2.6177 1.5896 H 4 UNL4 0.1363 42 H 0.6646 4.2163 0.8326 H 4 UNL4 0.1084 43 H -1.4553 1.4724 1.2922 H 4 UNL4 0.1457 44 H -1.3395 3.1980 1.7836 H 4 UNL4 0.1212 45 H -3.3700 3.5470 0.5964 H 4 UNL4 0.1398 46 H -2.4274 3.2332 -0.9022 H 4 UNL4 0.1398 47 H -3.3331 1.1833 -2.0118 H 4 UNL4 0.1204 48 H -1.9746 0.5887 -0.9619 H 4 UNL4 0.1396 49 O 2.3061 1.5267 -0.3608 O.3 4 UNL4 -0.4319 @BOND 1 3 35 1 2 3 36 1 3 39 16 1 4 37 15 1 5 48 20 1 6 47 20 1 7 20 16 1 8 20 14 1 9 2 21 1 10 2 22 1 11 16 6 1 12 16 40 1 13 49 15 1 14 49 7 1 15 23 7 1 16 15 38 1 17 15 17 1 18 46 19 1 19 6 12 1 20 7 24 1 21 7 8 1 22 13 17 1 23 13 18 1 24 32 11 1 25 14 19 1 26 19 45 1 27 19 18 1 28 17 42 1 29 17 41 1 30 12 11 1 31 12 33 1 32 12 34 1 33 5 11 1 34 5 10 1 35 18 43 1 36 18 44 1 37 11 31 1 38 4 8 1 39 4 9 1 40 8 26 1 41 8 25 1 42 30 10 1 43 10 9 1 44 10 29 1 45 9 27 1 46 9 28 1