@MOLECULE 2-[(R)-isohexylsulfinyl]-2-methyl-pentane 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.5333 0.2551 -0.2567 C.3 1 UNL11111111 -0.0630 2 C -5.7705 -0.5817 0.0970 C.3 1 UNL11111111 -0.4585 3 C -4.6086 1.6135 0.4488 C.3 1 UNL11111111 -0.4534 4 C -3.2615 -0.5133 0.1499 C.3 1 UNL11111111 -0.2892 5 C -1.9940 0.1502 -0.4096 C.3 1 UNL11111111 -0.2524 6 C -0.7718 -0.7071 -0.0941 C.3 1 UNL11111111 -0.4827 7 S 0.7561 0.1532 -0.6658 S.O 1 UNL11111111 1.0041 8 O 0.7814 1.4455 0.0724 O.2 1 UNL11111111 -0.7989 9 C 2.0713 -0.9233 0.1390 C.3 1 UNL11111111 -0.0974 10 C 1.9190 -0.9390 1.6542 C.3 1 UNL11111111 -0.4634 11 C 1.9285 -2.3414 -0.4201 C.3 1 UNL11111111 -0.4666 12 C 3.4476 -0.3736 -0.2764 C.3 1 UNL11111111 -0.2815 13 C 3.8372 0.9579 0.3810 C.3 1 UNL11111111 -0.2602 14 C 5.1873 1.4402 -0.1520 C.3 1 UNL11111111 -0.4408 15 H -4.5173 0.4220 -1.3604 H 1 UNL11111111 0.1266 16 H -6.6934 -0.0582 -0.1752 H 1 UNL11111111 0.1446 17 H -5.7695 -1.5415 -0.4288 H 1 UNL11111111 0.1381 18 H -5.8167 -0.7910 1.1713 H 1 UNL11111111 0.1461 19 H -5.5241 2.1509 0.1797 H 1 UNL11111111 0.1424 20 H -4.5988 1.5007 1.5384 H 1 UNL11111111 0.1470 21 H -3.7607 2.2536 0.1789 H 1 UNL11111111 0.1477 22 H -3.1996 -0.5784 1.2518 H 1 UNL11111111 0.1405 23 H -3.3290 -1.5557 -0.2126 H 1 UNL11111111 0.1316 24 H -2.1042 0.3058 -1.4999 H 1 UNL11111111 0.1376 25 H -1.8809 1.1651 0.0321 H 1 UNL11111111 0.1643 26 H -0.7263 -0.9072 0.9901 H 1 UNL11111111 0.1610 27 H -0.8379 -1.6832 -0.5995 H 1 UNL11111111 0.1528 28 H 1.0628 -1.5332 1.9923 H 1 UNL11111111 0.1416 29 H 2.8087 -1.3668 2.1355 H 1 UNL11111111 0.1515 30 H 1.7962 0.0765 2.0664 H 1 UNL11111111 0.1740 31 H 1.9946 -2.3747 -1.5142 H 1 UNL11111111 0.1484 32 H 2.7357 -2.9848 -0.0405 H 1 UNL11111111 0.1548 33 H 0.9933 -2.8275 -0.1201 H 1 UNL11111111 0.1456 34 H 4.2210 -1.1280 -0.0200 H 1 UNL11111111 0.1380 35 H 3.5074 -0.2706 -1.3781 H 1 UNL11111111 0.1395 36 H 3.0636 1.7350 0.2005 H 1 UNL11111111 0.1752 37 H 3.8838 0.8467 1.4801 H 1 UNL11111111 0.1361 38 H 5.4865 2.3768 0.3326 H 1 UNL11111111 0.1437 39 H 5.9793 0.7068 0.0297 H 1 UNL11111111 0.1356 40 H 5.1464 1.6295 -1.2301 H 1 UNL11111111 0.1399 @BOND 1 31 11 1 2 24 5 1 3 35 12 1 4 15 1 1 5 40 14 1 6 7 6 1 7 7 8 2 8 7 9 1 9 27 6 1 10 11 33 1 11 11 32 1 12 11 9 1 13 17 2 1 14 5 6 1 15 5 25 1 16 5 4 1 17 12 34 1 18 12 9 1 19 12 13 1 20 1 2 1 21 1 4 1 22 1 3 1 23 23 4 1 24 16 2 1 25 14 39 1 26 14 38 1 27 14 13 1 28 6 26 1 29 2 18 1 30 9 10 1 31 4 22 1 32 36 13 1 33 21 3 1 34 19 3 1 35 13 37 1 36 3 20 1 37 10 28 1 38 10 30 1 39 10 29 1