@MOLECULE 1-cyclohexyl-4,4-dimethyl-1-pentanone 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.1444 1.0590 -0.6424 C.3 1 UNL11111111 -0.2603 2 C -3.5058 1.5683 -0.1518 C.3 1 UNL11111111 -0.2611 3 C -4.5158 0.4153 -0.0786 C.3 1 UNL11111111 -0.2631 4 C -3.9993 -0.6965 0.8445 C.3 1 UNL11111111 -0.2642 5 C -2.6359 -1.2043 0.3627 C.3 1 UNL11111111 -0.2592 6 C -1.6267 -0.0487 0.2917 C.3 1 UNL11111111 -0.2146 7 C -0.3069 -0.5561 -0.2644 C.2 1 UNL11111111 0.4566 8 O -0.2635 -1.4390 -1.0827 O.2 1 UNL11111111 -0.4553 9 C 0.9362 0.1188 0.2579 C.3 1 UNL11111111 -0.3837 10 C 2.1928 -0.4953 -0.3626 C.3 1 UNL11111111 -0.2752 11 C 3.5071 0.1643 0.1090 C.3 1 UNL11111111 0.1275 12 C 3.6634 0.0451 1.6331 C.3 1 UNL11111111 -0.4661 13 C 4.6761 -0.5734 -0.5713 C.3 1 UNL11111111 -0.4700 14 C 3.5479 1.6455 -0.2986 C.3 1 UNL11111111 -0.4660 15 H -2.2396 0.6649 -1.6738 H 1 UNL11111111 0.1512 16 H -1.4215 1.8925 -0.6943 H 1 UNL11111111 0.1303 17 H -3.3995 2.0416 0.8418 H 1 UNL11111111 0.1345 18 H -3.8803 2.3583 -0.8281 H 1 UNL11111111 0.1315 19 H -5.4921 0.7863 0.2809 H 1 UNL11111111 0.1283 20 H -4.6963 0.0081 -1.0916 H 1 UNL11111111 0.1397 21 H -3.9224 -0.3221 1.8818 H 1 UNL11111111 0.1332 22 H -4.7231 -1.5318 0.8741 H 1 UNL11111111 0.1326 23 H -2.2615 -1.9992 1.0327 H 1 UNL11111111 0.1355 24 H -2.7334 -1.6767 -0.6365 H 1 UNL11111111 0.1592 25 H -1.4813 0.3718 1.3136 H 1 UNL11111111 0.1493 26 H 0.8867 1.2048 0.0415 H 1 UNL11111111 0.1655 27 H 0.9716 0.0327 1.3623 H 1 UNL11111111 0.1649 28 H 2.2192 -1.5805 -0.1373 H 1 UNL11111111 0.1513 29 H 2.1242 -0.4371 -1.4679 H 1 UNL11111111 0.1529 30 H 3.5619 -0.9936 1.9641 H 1 UNL11111111 0.1458 31 H 4.6476 0.3989 1.9578 H 1 UNL11111111 0.1428 32 H 2.9148 0.6399 2.1648 H 1 UNL11111111 0.1409 33 H 4.6081 -0.5082 -1.6621 H 1 UNL11111111 0.1463 34 H 5.6408 -0.1491 -0.2764 H 1 UNL11111111 0.1436 35 H 4.6881 -1.6349 -0.3031 H 1 UNL11111111 0.1461 36 H 2.7946 2.2328 0.2347 H 1 UNL11111111 0.1407 37 H 4.5233 2.0900 -0.0746 H 1 UNL11111111 0.1427 38 H 3.3690 1.7687 -1.3719 H 1 UNL11111111 0.1460 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 11 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 12 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 14 36 1 37 14 37 1 38 14 38 1