@MOLECULE dodecyldimethylamine oxide 47 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.8990 0.8348 1.1743 O.3 1 UNL1 -0.7293 2 N 5.9896 0.1266 0.0881 N.4 1 UNL1 0.3919 3 C 0.9618 0.2368 -0.0528 C.3 1 UNL1 -0.2664 4 C 2.2068 -0.6601 -0.0572 C.3 1 UNL1 -0.2728 5 C -0.3180 -0.6068 -0.1115 C.3 1 UNL1 -0.2738 6 C 3.4775 0.1954 -0.0557 C.3 1 UNL1 -0.2809 7 C -1.5600 0.2925 -0.0696 C.3 1 UNL1 -0.2730 8 C 4.7208 -0.6972 -0.1181 C.3 1 UNL1 -0.2139 9 C -2.8433 -0.5466 -0.1204 C.3 1 UNL1 -0.2726 10 C -4.0794 0.3568 -0.0271 C.3 1 UNL1 -0.2720 11 C -5.3690 -0.4734 -0.0574 C.3 1 UNL1 -0.2748 12 C -6.5961 0.4405 0.0532 C.3 1 UNL1 -0.2721 13 C 6.2188 1.0327 -1.1019 C.3 1 UNL1 -0.3813 14 C 7.1635 -0.8266 0.1953 C.3 1 UNL1 -0.3854 15 C -7.8940 -0.3776 0.0394 C.3 1 UNL1 -0.2511 16 C -9.1138 0.5363 0.1609 C.3 1 UNL1 -0.4397 17 H 0.9925 0.9360 -0.9090 H 1 UNL1 0.1353 18 H 0.9583 0.8697 0.8555 H 1 UNL1 0.1440 19 H 2.1913 -1.3251 -0.9398 H 1 UNL1 0.1313 20 H 2.1940 -1.3240 0.8283 H 1 UNL1 0.1408 21 H -0.3265 -1.2214 -1.0304 H 1 UNL1 0.1330 22 H -0.3404 -1.3217 0.7323 H 1 UNL1 0.1376 23 H 3.5287 0.8202 0.8673 H 1 UNL1 0.1873 24 H 3.4596 0.9107 -0.8969 H 1 UNL1 0.1371 25 H -1.5478 0.9109 0.8478 H 1 UNL1 0.1393 26 H -1.5410 1.0053 -0.9148 H 1 UNL1 0.1356 27 H 4.7817 -1.2406 -1.0778 H 1 UNL1 0.1318 28 H 4.6736 -1.4458 0.7031 H 1 UNL1 0.1605 29 H -2.8740 -1.1375 -1.0543 H 1 UNL1 0.1350 30 H -2.8493 -1.2828 0.7047 H 1 UNL1 0.1369 31 H -4.0795 1.0863 -0.8581 H 1 UNL1 0.1361 32 H -4.0391 0.9560 0.9020 H 1 UNL1 0.1375 33 H -5.4186 -1.0658 -0.9895 H 1 UNL1 0.1356 34 H -5.3671 -1.2082 0.7691 H 1 UNL1 0.1366 35 H -6.5390 1.0399 0.9810 H 1 UNL1 0.1370 36 H -6.6015 1.1697 -0.7781 H 1 UNL1 0.1362 37 H 5.4253 1.7975 -1.1342 H 1 UNL1 0.1746 38 H 7.1658 1.5795 -0.9690 H 1 UNL1 0.1698 39 H 6.2366 0.4749 -2.0424 H 1 UNL1 0.1412 40 H 7.0276 -1.4765 1.0744 H 1 UNL1 0.1716 41 H 7.2805 -1.4335 -0.7064 H 1 UNL1 0.1409 42 H 8.0839 -0.2492 0.3809 H 1 UNL1 0.1732 43 H -7.9572 -0.9712 -0.8918 H 1 UNL1 0.1332 44 H -7.8878 -1.1111 0.8676 H 1 UNL1 0.1337 45 H -9.0923 1.1105 1.0939 H 1 UNL1 0.1426 46 H -10.0449 -0.0407 0.1505 H 1 UNL1 0.1399 47 H -9.1610 1.2532 -0.6663 H 1 UNL1 0.1422 @BOND 1 39 13 1 2 37 13 1 3 13 38 1 4 13 2 1 5 27 8 1 6 29 9 1 7 21 5 1 8 33 11 1 9 19 4 1 10 26 7 1 11 17 3 1 12 24 6 1 13 43 15 1 14 31 10 1 15 36 12 1 16 41 14 1 17 47 16 1 18 9 7 1 19 9 10 1 20 9 30 1 21 8 6 1 22 8 2 1 23 8 28 1 24 5 7 1 25 5 3 1 26 5 22 1 27 7 25 1 28 11 10 1 29 11 12 1 30 11 34 1 31 4 6 1 32 4 3 1 33 4 20 1 34 6 23 1 35 3 18 1 36 10 32 1 37 15 12 1 38 15 16 1 39 15 44 1 40 12 35 1 41 2 14 1 42 2 1 1 43 46 16 1 44 16 45 1 45 14 42 1 46 14 40 1