@MOLECULE allylestrenol 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8728 0.4822 -1.1952 O.3 1 UNL11111111111 -0.5720 2 C -1.5675 0.2717 -0.6271 C.3 1 UNL11111111111 0.0453 3 C -0.8110 -0.8714 0.1041 C.3 1 UNL11111111111 -0.1427 4 C 0.6533 -0.9228 -0.3324 C.3 1 UNL11111111111 -0.1172 5 C 1.3161 0.4203 0.0684 C.3 1 UNL11111111111 -0.1196 6 C -3.0383 -0.0177 -0.1761 C.3 1 UNL11111111111 0.2968 7 C -0.9462 1.5999 -0.1861 C.3 1 UNL11111111111 -0.2877 8 C -1.6820 -2.1110 -0.1500 C.3 1 UNL11111111111 -0.2731 9 C 0.5542 1.6194 -0.5306 C.3 1 UNL11111111111 -0.2769 10 C -3.1295 -1.5723 -0.1307 C.3 1 UNL11111111111 -0.3395 11 C 2.7960 0.4286 -0.3930 C.3 1 UNL11111111111 -0.1266 12 C 1.3912 -2.0744 0.3634 C.3 1 UNL11111111111 -0.2765 13 C -1.5218 0.1626 -2.1570 C.3 1 UNL11111111111 -0.4397 14 C 2.8545 -2.0996 -0.0928 C.3 1 UNL11111111111 -0.2898 15 C 3.5225 -0.7763 0.1423 C.2 1 UNL11111111111 0.0010 16 C -3.4290 0.6469 1.1605 C.3 1 UNL11111111111 -0.3669 17 C 3.4740 1.7441 0.0422 C.3 1 UNL11111111111 -0.2769 18 C 4.9988 1.6330 -0.0432 C.3 1 UNL11111111111 -0.2616 19 C 4.7238 -0.7192 0.7303 C.2 1 UNL11111111111 -0.2141 20 C 5.4856 0.5496 0.9279 C.3 1 UNL11111111111 -0.2624 21 C -4.8215 0.2880 1.5661 C.2 1 UNL11111111111 -0.1030 22 C -5.8789 1.0499 1.2839 C.2 1 UNL11111111111 -0.3456 23 H -0.8291 -0.6616 1.2034 H 1 UNL11111111111 0.1359 24 H 0.7203 -1.0599 -1.4350 H 1 UNL11111111111 0.1433 25 H 1.2944 0.5045 1.1805 H 1 UNL11111111111 0.1387 26 H -1.0729 1.7577 0.8998 H 1 UNL11111111111 0.1341 27 H -1.4597 2.4441 -0.6824 H 1 UNL11111111111 0.1451 28 H -1.5253 -2.8864 0.6136 H 1 UNL11111111111 0.1333 29 H -1.4418 -2.5744 -1.1206 H 1 UNL11111111111 0.1417 30 H 0.6871 1.6378 -1.6280 H 1 UNL11111111111 0.1416 31 H 0.9911 2.5643 -0.1572 H 1 UNL11111111111 0.1344 32 H -3.6963 -1.9316 -1.0055 H 1 UNL11111111111 0.1540 33 H -3.6709 -1.9246 0.7569 H 1 UNL11111111111 0.1392 34 H 2.8236 0.3687 -1.5105 H 1 UNL11111111111 0.1439 35 H 0.9045 -3.0388 0.1314 H 1 UNL11111111111 0.1372 36 H 1.3384 -1.9589 1.4617 H 1 UNL11111111111 0.1410 37 H -2.0771 0.9925 -2.6160 H 1 UNL11111111111 0.1592 38 H -0.5006 0.1861 -2.5457 H 1 UNL11111111111 0.1406 39 H -1.9946 -0.7605 -2.5103 H 1 UNL11111111111 0.1496 40 H 2.9101 -2.3461 -1.1735 H 1 UNL11111111111 0.1482 41 H 3.3914 -2.9185 0.4251 H 1 UNL11111111111 0.1421 42 H -3.3266 1.7476 1.0487 H 1 UNL11111111111 0.1659 43 H -2.7063 0.3530 1.9474 H 1 UNL11111111111 0.1597 44 H 3.1216 2.5775 -0.5919 H 1 UNL11111111111 0.1327 45 H 3.1790 1.9943 1.0787 H 1 UNL11111111111 0.1410 46 H -4.8145 0.4419 -0.9345 H 1 UNL11111111111 0.3199 47 H 5.4707 2.6034 0.1916 H 1 UNL11111111111 0.1298 48 H 5.3057 1.3808 -1.0754 H 1 UNL11111111111 0.1389 49 H 5.2215 -1.6108 1.1019 H 1 UNL11111111111 0.1399 50 H 5.3665 0.8944 1.9763 H 1 UNL11111111111 0.1444 51 H 6.5711 0.3764 0.7900 H 1 UNL11111111111 0.1370 52 H -4.9187 -0.6491 2.1142 H 1 UNL11111111111 0.1402 53 H -6.8875 0.7980 1.5710 H 1 UNL11111111111 0.1455 54 H -5.8198 1.9892 0.7552 H 1 UNL11111111111 0.1504 @BOND 1 1 6 1 2 1 46 1 3 2 3 1 4 2 6 1 5 2 7 1 6 2 13 1 7 3 4 1 8 3 8 1 9 3 23 1 10 4 5 1 11 4 12 1 12 4 24 1 13 5 9 1 14 5 11 1 15 5 25 1 16 6 10 1 17 6 16 1 18 7 9 1 19 7 26 1 20 7 27 1 21 8 10 1 22 8 28 1 23 8 29 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 15 1 29 11 17 1 30 11 34 1 31 12 14 1 32 12 35 1 33 12 36 1 34 13 37 1 35 13 38 1 36 13 39 1 37 14 15 1 38 14 40 1 39 14 41 1 40 15 19 2 41 16 21 1 42 16 42 1 43 16 43 1 44 17 18 1 45 17 44 1 46 17 45 1 47 18 20 1 48 18 47 1 49 18 48 1 50 19 20 1 51 19 49 1 52 20 50 1 53 20 51 1 54 21 22 2 55 21 52 1 56 22 53 1 57 22 54 1