@MOLECULE s-[2-({n-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.3073 2.5226 0.0429 P.3 1 UNL111111111 0.3597 2 O 0.5615 1.4907 -0.9193 O.3 1 UNL111111111 -0.3624 3 O 0.5694 2.7817 1.2604 O.2 1 UNL111111111 -0.2013 4 O 2.7457 1.9402 0.4094 O.3 1 UNL111111111 -0.2936 5 C 3.4882 1.0169 -0.4092 C.3 1 UNL111111111 -0.0440 6 C 4.2081 0.0860 0.6086 C.3 1 UNL111111111 0.0386 7 C 5.5696 0.6964 0.9652 C.3 1 UNL111111111 -0.4573 8 C 3.3976 -0.0965 1.8939 C.3 1 UNL111111111 -0.4578 9 C 4.4672 -1.3068 -0.0427 C.3 1 UNL111111111 0.0294 10 O 5.3213 -1.1579 -1.1459 O.3 1 UNL111111111 -0.5309 11 C 3.1559 -1.9435 -0.5173 C.2 1 UNL111111111 0.5315 12 O 2.7589 -1.7492 -1.6517 O.2 1 UNL111111111 -0.5476 13 N 2.4343 -2.7004 0.3775 N.am 1 UNL111111111 -0.5814 14 C 1.0160 -2.9504 0.0808 C.3 1 UNL111111111 -0.0388 15 C 0.2247 -1.6473 0.2953 C.3 1 UNL111111111 -0.4030 16 C -1.2407 -1.8586 0.0112 C.2 1 UNL111111111 0.5934 17 O -1.7842 -2.9452 0.0502 O.2 1 UNL111111111 -0.5559 18 N -1.9352 -0.7087 -0.2995 N.am 1 UNL111111111 -0.6017 19 C -3.3815 -0.7546 -0.5191 C.3 1 UNL111111111 -0.0524 20 C -4.1195 -0.6474 0.8248 C.3 1 UNL111111111 -0.3428 21 S -5.9316 -0.7552 0.6354 S.3 1 UNL111111111 -0.0998 22 C -6.3570 0.7742 -0.2481 C.2 1 UNL111111111 0.4555 23 O -5.5138 1.5424 -0.6150 O.2 1 UNL111111111 -0.4410 24 C -7.8178 0.9548 -0.4803 C.3 1 UNL111111111 -0.5365 25 H 2.8811 0.4388 -1.1347 H 1 UNL111111111 0.1492 26 H 4.2266 1.6219 -0.9755 H 1 UNL111111111 0.1301 27 H 5.4596 1.7417 1.2795 H 1 UNL111111111 0.1543 28 H 6.0551 0.1570 1.7852 H 1 UNL111111111 0.1435 29 H 6.2594 0.6723 0.1100 H 1 UNL111111111 0.1626 30 H 2.3648 -0.4036 1.7004 H 1 UNL111111111 0.1566 31 H 3.8595 -0.8213 2.5699 H 1 UNL111111111 0.1329 32 H 3.3297 0.8548 2.4478 H 1 UNL111111111 0.1773 33 H 5.0427 -1.9654 0.6441 H 1 UNL111111111 0.1567 34 H 4.7985 -0.9741 -1.9652 H 1 UNL111111111 0.3377 35 H 2.7264 -2.8050 1.3338 H 1 UNL111111111 0.3065 36 H 0.9060 -3.2971 -0.9750 H 1 UNL111111111 0.1747 37 H 0.6331 -3.7694 0.7273 H 1 UNL111111111 0.1571 38 H 0.3434 -1.2771 1.3332 H 1 UNL111111111 0.1726 39 H 0.6463 -0.8548 -0.3665 H 1 UNL111111111 0.1983 40 H -1.4851 0.1959 -0.2943 H 1 UNL111111111 0.3324 41 H -3.6620 0.0849 -1.1990 H 1 UNL111111111 0.1573 42 H -3.6396 -1.7105 -1.0411 H 1 UNL111111111 0.1684 43 H -3.8192 -1.4860 1.4895 H 1 UNL111111111 0.1841 44 H -3.8445 0.2874 1.3490 H 1 UNL111111111 0.1734 45 H -8.0220 1.9340 -0.9478 H 1 UNL111111111 0.1846 46 H -8.2269 0.1883 -1.1577 H 1 UNL111111111 0.1873 47 H -8.4078 0.9191 0.4496 H 1 UNL111111111 0.1854 48 O 1.5838 3.7345 -0.9595 O.3 1 UNL111111111 -0.4023 49 H 0.6581 1.7864 -1.8976 H 1 UNL111111111 0.3291 50 H 2.2748 4.3568 -0.5423 H 1 UNL111111111 0.3299 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 1 48 1 5 2 49 1 6 4 5 1 7 5 6 1 8 5 25 1 9 5 26 1 10 6 7 1 11 6 8 1 12 6 9 1 13 7 27 1 14 7 28 1 15 7 29 1 16 8 30 1 17 8 31 1 18 8 32 1 19 9 10 1 20 9 11 1 21 9 33 1 22 10 34 1 23 11 12 2 24 11 13 am 25 13 14 1 26 13 35 1 27 14 15 1 28 14 36 1 29 14 37 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 2 34 16 18 am 35 18 19 1 36 18 40 1 37 19 20 1 38 19 41 1 39 19 42 1 40 20 21 1 41 20 43 1 42 20 44 1 43 21 22 1 44 22 23 2 45 22 24 1 46 24 45 1 47 24 46 1 48 24 47 1 49 48 50 1