@MOLECULE (2s,4r)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8460 0.2009 -0.6008 O.3 1 UNL1111111111 -0.9272 2 C -2.6710 0.5543 0.0898 C.3 1 UNL1111111111 1.3193 3 O -2.8398 0.2742 1.4509 O.3 1 UNL1111111111 -0.9484 4 C -1.5666 -0.2864 -0.5556 C.3 1 UNL1111111111 -1.4214 5 C -0.2277 -0.0153 0.1217 C.3 1 UNL1111111111 0.9370 6 C 0.8954 -1.0334 -0.2646 C.3 1 UNL1111111111 -0.1124 7 C 0.8748 -1.3649 -1.7636 C.3 1 UNL1111111111 -0.1442 8 C 0.7597 -2.3294 0.5316 C.3 1 UNL1111111111 -0.2495 9 C 2.2106 -0.2582 0.0470 C.3 1 UNL1111111111 -0.5675 10 C 2.7095 -0.3859 1.4832 C.3 1 UNL1111111111 -0.3533 11 C 1.8461 1.1996 -0.1917 C.2 1 UNL1111111111 1.6867 12 O 2.6397 2.0875 -0.3379 O.2 1 UNL1111111111 -1.1242 13 C 0.3466 1.3707 -0.2266 C.3 1 UNL1111111111 -1.0700 14 H -4.6432 0.5583 -0.1656 H 1 UNL1111111111 0.4475 15 H -2.5212 1.6537 0.0681 H 1 UNL1111111111 -0.0920 16 H -2.9798 -0.6756 1.6254 H 1 UNL1111111111 0.4631 17 H -1.5298 -0.0671 -1.6416 H 1 UNL1111111111 0.1481 18 H -1.8279 -1.3614 -0.4905 H 1 UNL1111111111 0.5001 19 H -0.3737 -0.0725 1.2302 H 1 UNL1111111111 -0.0277 20 H 1.7260 -1.9973 -2.0411 H 1 UNL1111111111 0.0848 21 H -0.0309 -1.9110 -2.0482 H 1 UNL1111111111 0.1312 22 H 0.9215 -0.4599 -2.3792 H 1 UNL1111111111 0.0471 23 H 1.6117 -2.9958 0.3507 H 1 UNL1111111111 0.0929 24 H 0.7090 -2.1497 1.6112 H 1 UNL1111111111 0.0503 25 H -0.1470 -2.8773 0.2511 H 1 UNL1111111111 0.0581 26 H 3.0231 -0.5713 -0.6465 H 1 UNL1111111111 0.2302 27 H 3.5442 0.3062 1.6685 H 1 UNL1111111111 0.1621 28 H 1.9256 -0.1578 2.2148 H 1 UNL1111111111 0.1065 29 H 3.0766 -1.3974 1.6913 H 1 UNL1111111111 0.0379 30 H 0.0158 2.1518 0.4801 H 1 UNL1111111111 0.3114 31 H 0.0287 1.7199 -1.2264 H 1 UNL1111111111 0.2239 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 4 1 5 2 15 1 6 3 16 1 7 4 5 1 8 4 17 1 9 4 18 1 10 5 6 1 11 5 13 1 12 5 19 1 13 6 7 1 14 6 8 1 15 6 9 1 16 7 20 1 17 7 21 1 18 7 22 1 19 8 23 1 20 8 24 1 21 8 25 1 22 9 10 1 23 9 11 1 24 9 26 1 25 10 27 1 26 10 28 1 27 10 29 1 28 11 12 2 29 11 13 1 30 13 30 1 31 13 31 1