@MOLECULE 2,6,6-trimethylnonan-5-one 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.7326 0.0766 -0.2564 C.3 1 UNL11111111 -0.0613 2 C -4.8443 -0.9817 -0.2481 C.3 1 UNL11111111 -0.4561 3 C -4.0309 1.1464 0.8016 C.3 1 UNL11111111 -0.4538 4 C -2.3766 -0.6021 0.0076 C.3 1 UNL11111111 -0.2672 5 C -1.2007 0.3430 -0.2571 C.3 1 UNL11111111 -0.3826 6 C 0.1158 -0.3564 -0.0221 C.2 1 UNL11111111 0.4523 7 O 0.1570 -1.5261 0.2651 O.2 1 UNL11111111 -0.4631 8 C 1.4121 0.4601 -0.1590 C.3 1 UNL11111111 -0.0074 9 C 1.4945 1.0005 -1.5900 C.3 1 UNL11111111 -0.4552 10 C 1.3684 1.6103 0.8520 C.3 1 UNL11111111 -0.4551 11 C 2.5928 -0.4882 0.1380 C.3 1 UNL11111111 -0.2809 12 C 3.9709 0.1746 0.0337 C.3 1 UNL11111111 -0.2482 13 C 5.0750 -0.8337 0.3569 C.3 1 UNL11111111 -0.4399 14 H -3.7076 0.5598 -1.2621 H 1 UNL11111111 0.1260 15 H -5.8222 -0.5323 -0.4495 H 1 UNL11111111 0.1412 16 H -4.6722 -1.7501 -1.0092 H 1 UNL11111111 0.1438 17 H -4.9077 -1.4858 0.7227 H 1 UNL11111111 0.1472 18 H -5.0277 1.5778 0.6590 H 1 UNL11111111 0.1409 19 H -3.9981 0.7269 1.8131 H 1 UNL11111111 0.1466 20 H -3.3102 1.9687 0.7598 H 1 UNL11111111 0.1374 21 H -2.3314 -0.9788 1.0478 H 1 UNL11111111 0.1519 22 H -2.2738 -1.5057 -0.6265 H 1 UNL11111111 0.1529 23 H -1.2421 0.7242 -1.2966 H 1 UNL11111111 0.1640 24 H -1.2778 1.2345 0.3962 H 1 UNL11111111 0.1651 25 H 0.6620 1.6706 -1.8280 H 1 UNL11111111 0.1448 26 H 2.4166 1.5757 -1.7407 H 1 UNL11111111 0.1542 27 H 1.4979 0.1871 -2.3255 H 1 UNL11111111 0.1525 28 H 1.2656 1.2380 1.8786 H 1 UNL11111111 0.1527 29 H 2.2914 2.2020 0.8144 H 1 UNL11111111 0.1544 30 H 0.5422 2.3018 0.6571 H 1 UNL11111111 0.1445 31 H 2.4630 -0.9228 1.1500 H 1 UNL11111111 0.1534 32 H 2.5436 -1.3566 -0.5504 H 1 UNL11111111 0.1536 33 H 4.1254 0.5831 -0.9824 H 1 UNL11111111 0.1316 34 H 4.0379 1.0355 0.7246 H 1 UNL11111111 0.1316 35 H 6.0659 -0.3722 0.2916 H 1 UNL11111111 0.1384 36 H 4.9643 -1.2377 1.3696 H 1 UNL11111111 0.1449 37 H 5.0584 -1.6813 -0.3377 H 1 UNL11111111 0.1449 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 13 37 1