@MOLECULE 1-[(S)-2,2-dimethylpropylsulfinyl]-4-methyl-pentane 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.8648 -0.2203 -1.3911 C.3 1 UNL1111 -0.4710 2 C -3.5480 -0.2465 0.1128 C.3 1 UNL1111 0.1586 3 C -3.8157 1.1330 0.7271 C.3 1 UNL1111 -0.4767 4 C -4.4822 -1.2750 0.7893 C.3 1 UNL1111 -0.4718 5 C -2.0997 -0.6972 0.3816 C.3 1 UNL1111 -0.5301 6 S -0.8257 0.3010 -0.4985 S.O 1 UNL1111 1.0687 7 O -0.7575 1.6194 0.1804 O.2 1 UNL1111 -0.7992 8 C 0.6344 -0.6547 0.1068 C.3 1 UNL1111 -0.4967 9 C 1.9230 0.0330 -0.3350 C.3 1 UNL1111 -0.2495 10 C 3.1427 -0.7122 0.2284 C.3 1 UNL1111 -0.2902 11 C 4.4645 -0.0896 -0.2611 C.3 1 UNL1111 -0.0637 12 C 4.7030 1.2810 0.3825 C.3 1 UNL1111 -0.4532 13 C 5.6304 -1.0300 0.0740 C.3 1 UNL1111 -0.4586 14 H -3.3655 0.6094 -1.9039 H 1 UNL1111 0.1543 15 H -3.5707 -1.1508 -1.8847 H 1 UNL1111 0.1399 16 H -4.9394 -0.0864 -1.5597 H 1 UNL1111 0.1447 17 H -4.8471 1.4544 0.5553 H 1 UNL1111 0.1414 18 H -3.6411 1.1347 1.8085 H 1 UNL1111 0.1489 19 H -3.1593 1.9105 0.3085 H 1 UNL1111 0.1767 20 H -4.3680 -2.2710 0.3533 H 1 UNL1111 0.1391 21 H -4.2809 -1.3521 1.8625 H 1 UNL1111 0.1454 22 H -5.5322 -0.9865 0.6768 H 1 UNL1111 0.1459 23 H -1.9138 -0.6611 1.4697 H 1 UNL1111 0.1653 24 H -1.9754 -1.7482 0.0744 H 1 UNL1111 0.1548 25 H 0.6148 -0.7416 1.2064 H 1 UNL1111 0.1604 26 H 0.5786 -1.6779 -0.2953 H 1 UNL1111 0.1520 27 H 1.9946 0.0805 -1.4385 H 1 UNL1111 0.1366 28 H 1.9399 1.0879 0.0173 H 1 UNL1111 0.1615 29 H 3.1132 -0.7071 1.3336 H 1 UNL1111 0.1412 30 H 3.1018 -1.7757 -0.0706 H 1 UNL1111 0.1321 31 H 4.4150 0.0367 -1.3693 H 1 UNL1111 0.1265 32 H 4.7465 1.2096 1.4749 H 1 UNL1111 0.1472 33 H 5.6463 1.7206 0.0416 H 1 UNL1111 0.1424 34 H 3.9023 1.9866 0.1327 H 1 UNL1111 0.1474 35 H 5.5180 -1.9995 -0.4211 H 1 UNL1111 0.1383 36 H 6.5869 -0.6042 -0.2478 H 1 UNL1111 0.1451 37 H 5.6990 -1.2130 1.1517 H 1 UNL1111 0.1464 @BOND 1 14 1 1 2 15 1 1 3 16 1 1 4 27 9 1 5 1 2 1 6 31 11 1 7 6 7 2 8 6 8 1 9 6 5 1 10 9 28 1 11 9 8 1 12 9 10 1 13 35 13 1 14 11 13 1 15 11 10 1 16 11 12 1 17 26 8 1 18 36 13 1 19 33 12 1 20 34 12 1 21 30 10 1 22 2 5 1 23 2 3 1 24 2 4 1 25 8 25 1 26 19 3 1 27 13 37 1 28 24 5 1 29 10 29 1 30 12 32 1 31 5 23 1 32 17 3 1 33 20 4 1 34 3 18 1 35 22 4 1 36 4 21 1