@MOLECULE n-dodecanoyl-l-serine 49 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9903 -0.9312 -1.2937 O.2 1 UNL1111111111 -0.5163 2 O 6.5071 2.0205 0.1674 O.3 1 UNL1111111111 -0.5513 3 O 6.2301 -2.1411 0.3335 O.3 1 UNL1111111111 -0.5215 4 OXT 6.7873 -0.3320 1.5181 O.2 1 UNL1111111111 -0.5346 5 N 4.2222 0.4013 0.0485 N.am 1 UNL1111111111 -0.6174 6 C -3.2610 0.3893 0.3062 C.3 1 UNL1111111111 -0.2757 7 C -4.5130 -0.2226 -0.3350 C.3 1 UNL1111111111 -0.2714 8 C -1.9922 -0.1312 -0.3797 C.3 1 UNL1111111111 -0.2703 9 C -5.7825 0.2964 0.3519 C.3 1 UNL1111111111 -0.2730 10 C -0.7366 0.4761 0.2590 C.3 1 UNL1111111111 -0.2736 11 C -7.0344 -0.3155 -0.2895 C.3 1 UNL1111111111 -0.2743 12 C 0.5233 -0.0762 -0.4148 C.3 1 UNL1111111111 -0.2503 13 C -8.3039 0.2015 0.3987 C.3 1 UNL1111111111 -0.2723 14 C 1.7858 0.5132 0.2234 C.3 1 UNL1111111111 -0.3604 15 C -9.5577 -0.4053 -0.2454 C.3 1 UNL1111111111 -0.2508 16 C 3.0081 -0.0811 -0.4318 C.2 0 ACE0 0.5962 17 C -10.8247 0.1047 0.4415 C.3 1 UNL1 -0.4398 18 CA 5.4758 -0.0585 -0.5274 C.3 1 UNL1 -0.0302 19 CB 6.3519 1.1552 -0.9289 C.3 1 UNL1 -0.0225 20 C 6.2276 -0.8168 0.5652 C.2 1 UNL1 0.6155 21 H -3.2343 0.1510 1.3858 H 1 UNL1 0.1362 22 H -3.3032 1.4924 0.2403 H 1 UNL1 0.1356 23 H -4.4716 -1.3260 -0.2696 H 1 UNL1 0.1375 24 H -4.5418 0.0168 -1.4143 H 1 UNL1 0.1371 25 H -2.0210 0.1065 -1.4598 H 1 UNL1 0.1386 26 H -1.9540 -1.2353 -0.3145 H 1 UNL1 0.1399 27 H -5.7547 0.0568 1.4312 H 1 UNL1 0.1365 28 H -5.8249 1.3996 0.2869 H 1 UNL1 0.1362 29 H -0.7657 1.5783 0.1744 H 1 UNL1 0.1360 30 H -0.7201 0.2533 1.3424 H 1 UNL1 0.1373 31 H -6.9919 -1.4188 -0.2261 H 1 UNL1 0.1367 32 H -7.0635 -0.0743 -1.3684 H 1 UNL1 0.1366 33 H 0.5106 0.1410 -1.5012 H 1 UNL1 0.1516 34 H 0.5471 -1.1831 -0.3454 H 1 UNL1 0.1571 35 H -8.2776 -0.0428 1.4768 H 1 UNL1 0.1365 36 H -8.3457 1.3049 0.3395 H 1 UNL1 0.1363 37 H 1.7858 1.6173 0.1230 H 1 UNL1 0.1666 38 H 1.7974 0.3023 1.3133 H 1 UNL1 0.1717 39 H -9.5865 -0.1579 -1.3233 H 1 UNL1 0.1336 40 H -9.5155 -1.5094 -0.1889 H 1 UNL1 0.1337 41 H -10.8383 -0.1606 1.5045 H 1 UNL1 0.1423 42 H -11.7238 -0.3222 -0.0161 H 1 UNL1 0.1402 43 H -10.9061 1.1952 0.3729 H 1 UNL1 0.1423 44 H 4.2917 1.1910 0.6779 H 1 UNL1 0.3315 45 HA 5.2824 -0.7330 -1.4130 H 1 UNL1 0.2123 46 HB1 5.8471 1.7827 -1.6891 H 1 UNL1 0.1599 47 HB2 7.3407 0.8390 -1.3047 H 1 UNL1 0.1314 48 H 6.8951 1.5356 0.9373 H 1 UNL1 0.3457 49 H 6.6894 -2.6738 1.0348 H 1 UNL1 0.3571 @BOND 1 1 16 2 2 2 19 1 3 2 48 1 4 3 20 1 5 3 49 1 6 4 20 2 7 5 16 am 8 5 18 1 9 5 44 1 10 6 7 1 11 6 8 1 12 6 21 1 13 6 22 1 14 7 9 1 15 7 23 1 16 7 24 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 12 1 24 10 29 1 25 10 30 1 26 11 13 1 27 11 31 1 28 11 32 1 29 12 14 1 30 12 33 1 31 12 34 1 32 13 15 1 33 13 35 1 34 13 36 1 35 14 16 1 36 14 37 1 37 14 38 1 38 15 17 1 39 15 39 1 40 15 40 1 41 17 41 1 42 17 42 1 43 17 43 1 44 18 19 1 45 18 20 1 46 18 45 1 47 19 46 1 48 19 47 1