@MOLECULE S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate 66 65 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2941 0.1027 -0.4890 C.2 1 UNL111111111 0.4343 2 O -4.6491 0.8505 0.1971 O.2 1 UNL111111111 -0.4487 3 S -4.5676 -1.4192 -1.1580 S.3 1 UNL111111111 -0.0864 4 C -6.7000 0.2849 -0.8458 C.2 1 UNL111111111 -0.3406 5 C -7.4851 1.0713 -0.0958 C.2 1 UNL111111111 -0.0002 6 C -8.9307 1.2902 -0.3859 C.3 1 UNL111111111 -0.3059 7 C -9.7801 0.7608 0.7809 C.3 1 UNL111111111 -0.2617 8 C -11.2628 1.0767 0.5534 C.3 1 UNL111111111 -0.2735 9 C -12.1151 0.5417 1.7120 C.3 1 UNL111111111 -0.2510 10 C -13.5809 0.9385 1.5376 C.3 1 UNL111111111 -0.4400 11 O 4.3412 2.7487 -0.8706 O.2 1 UNL111111111 -0.2550 12 P 5.7352 2.8510 -0.4814 P.3 1 UNL111111111 0.3399 13 O 6.1830 4.0477 0.4849 O.3 1 UNL111111111 -0.3520 14 O 6.3924 1.6554 0.3635 O.3 1 UNL111111111 -0.3279 15 C 6.1400 0.2756 0.0282 C.3 1 UNL111111111 -0.0228 16 O 6.6996 3.0959 -1.7188 O.3 1 UNL111111111 -0.2832 17 C 6.0134 -0.4315 1.4011 C.3 1 UNL111111111 0.0324 18 C 7.2979 -0.2182 2.2068 C.3 1 UNL111111111 -0.4481 19 C 4.8097 0.1013 2.1818 C.3 1 UNL111111111 -0.4626 20 C 5.8469 -1.9591 1.1637 C.3 1 UNL111111111 0.0314 21 O 6.9765 -2.4681 0.5021 O.3 1 UNL111111111 -0.5286 22 C 4.6097 -2.2697 0.3130 C.2 1 UNL111111111 0.5282 23 O 4.6907 -2.3218 -0.8999 O.2 1 UNL111111111 -0.5381 24 N 3.4276 -2.5090 0.9708 N.am 1 UNL111111111 -0.5906 25 C 2.2057 -2.7387 0.1962 C.3 1 UNL111111111 -0.0360 26 C 1.5865 -1.4006 -0.2540 C.3 1 UNL111111111 -0.4008 27 C 0.2359 -1.6764 -0.8676 C.2 1 UNL111111111 0.5882 28 O -0.1483 -2.7911 -1.1597 O.2 1 UNL111111111 -0.5401 29 N -0.5646 -0.5741 -1.0947 N.am 1 UNL111111111 -0.6129 30 C -1.9106 -0.7678 -1.6480 C.3 1 UNL111111111 -0.0396 31 C -2.8450 -1.3339 -0.5679 C.3 1 UNL111111111 -0.3518 32 H -7.0733 -0.2382 -1.7261 H 1 UNL111111111 0.1823 33 H -7.0975 1.5937 0.7860 H 1 UNL111111111 0.1600 34 H -9.1235 2.3746 -0.5360 H 1 UNL111111111 0.1599 35 H -9.2452 0.8032 -1.3314 H 1 UNL111111111 0.1547 36 H -9.6349 -0.3316 0.8861 H 1 UNL111111111 0.1447 37 H -9.4408 1.2057 1.7357 H 1 UNL111111111 0.1416 38 H -11.4082 2.1688 0.4528 H 1 UNL111111111 0.1385 39 H -11.6072 0.6366 -0.4011 H 1 UNL111111111 0.1380 40 H -12.0250 -0.5595 1.7720 H 1 UNL111111111 0.1355 41 H -11.7328 0.9296 2.6755 H 1 UNL111111111 0.1355 42 H -13.7034 2.0269 1.5251 H 1 UNL111111111 0.1429 43 H -13.9931 0.5493 0.5998 H 1 UNL111111111 0.1433 44 H -14.1973 0.5483 2.3556 H 1 UNL111111111 0.1427 45 H 5.7079 3.9411 1.3845 H 1 UNL111111111 0.3168 46 H 5.2520 0.0769 -0.6054 H 1 UNL111111111 0.1491 47 H 7.0497 -0.0694 -0.5089 H 1 UNL111111111 0.1356 48 H 7.6517 3.2707 -1.3683 H 1 UNL111111111 0.3097 49 H 7.5441 0.8489 2.2854 H 1 UNL111111111 0.1603 50 H 7.2152 -0.6161 3.2223 H 1 UNL111111111 0.1380 51 H 8.1532 -0.7154 1.7273 H 1 UNL111111111 0.1634 52 H 3.9083 0.1594 1.5600 H 1 UNL111111111 0.1546 53 H 4.5895 -0.5064 3.0634 H 1 UNL111111111 0.1333 54 H 5.0049 1.1209 2.5433 H 1 UNL111111111 0.1648 55 H 5.8501 -2.5124 2.1298 H 1 UNL111111111 0.1558 56 H 6.8690 -2.3928 -0.4793 H 1 UNL111111111 0.3389 57 H 3.3368 -2.4005 1.9645 H 1 UNL111111111 0.3085 58 H 2.4373 -3.3649 -0.7029 H 1 UNL111111111 0.1832 59 H 1.4840 -3.3238 0.8087 H 1 UNL111111111 0.1520 60 H 1.5165 -0.6923 0.5912 H 1 UNL111111111 0.1643 61 H 2.2544 -0.9171 -1.0046 H 1 UNL111111111 0.1985 62 H -0.3049 0.3515 -0.8065 H 1 UNL111111111 0.3144 63 H -2.2762 0.2083 -2.0391 H 1 UNL111111111 0.1455 64 H -1.8469 -1.4731 -2.5149 H 1 UNL111111111 0.1673 65 H -2.7844 -0.7311 0.3602 H 1 UNL111111111 0.1798 66 H -2.5266 -2.3637 -0.2944 H 1 UNL111111111 0.1906 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 31 1 5 4 5 2 6 4 32 1 7 5 6 1 8 5 33 1 9 6 7 1 10 6 34 1 11 6 35 1 12 7 8 1 13 7 36 1 14 7 37 1 15 8 9 1 16 8 38 1 17 8 39 1 18 9 10 1 19 9 40 1 20 9 41 1 21 10 42 1 22 10 43 1 23 10 44 1 24 11 12 2 25 12 13 1 26 12 14 1 27 12 16 1 28 13 45 1 29 14 15 1 30 15 17 1 31 15 46 1 32 15 47 1 33 16 48 1 34 17 18 1 35 17 19 1 36 17 20 1 37 18 49 1 38 18 50 1 39 18 51 1 40 19 52 1 41 19 53 1 42 19 54 1 43 20 21 1 44 20 22 1 45 20 55 1 46 21 56 1 47 22 23 2 48 22 24 am 49 24 25 1 50 24 57 1 51 25 26 1 52 25 58 1 53 25 59 1 54 26 27 1 55 26 60 1 56 26 61 1 57 27 28 2 58 27 29 am 59 29 30 1 60 29 62 1 61 30 31 1 62 30 63 1 63 30 64 1 64 31 65 1 65 31 66 1