@MOLECULE n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine 37 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8788 -1.4800 -1.3938 O.3 1 UNL11111111 -0.2837 2 P 2.8929 -1.5670 -0.1526 P.3 1 UNL11111111 0.3413 3 O 1.8194 -2.5219 -0.3501 O.2 1 UNL11111111 -0.2508 4 O 3.9362 -1.8076 1.0393 O.3 1 UNL11111111 -0.3539 5 O 2.5247 -0.0498 0.2193 O.3 1 UNL11111111 -0.3272 6 C 1.4417 0.6384 -0.4402 C.3 1 UNL11111111 -0.0232 7 C 1.0128 1.6901 0.6150 C.3 1 UNL11111111 0.0339 8 C 0.5079 1.0005 1.8847 C.3 1 UNL11111111 -0.4643 9 C 2.2014 2.5959 0.9468 C.3 1 UNL11111111 -0.4476 10 C -0.1116 2.5793 0.0142 C.3 1 UNL11111111 0.0323 11 O 0.3684 3.2686 -1.1108 O.3 1 UNL11111111 -0.5256 12 C -1.3271 1.7493 -0.4108 C.2 1 UNL11111111 0.5289 13 O -1.4157 1.3022 -1.5386 O.2 1 UNL11111111 -0.5362 14 N -2.3186 1.5469 0.5216 N.am 1 UNL11111111 -0.5930 15 C -3.4585 0.6942 0.1800 C.3 1 UNL11111111 -0.0408 16 C -3.0561 -0.7924 0.2353 C.3 1 UNL11111111 -0.3880 17 C -4.2656 -1.6470 0.0700 C.2 1 UNL11111111 0.6472 18 O -5.4045 -1.3100 -0.1210 O.2 1 UNL11111111 -0.5109 19 O -3.9344 -2.9594 0.1789 O.3 1 UNL11111111 -0.5580 20 H 4.6665 -0.8636 -1.1488 H 1 UNL11111111 0.3098 21 H 3.4179 -1.8914 1.9172 H 1 UNL11111111 0.3175 22 H 1.8576 1.1342 -1.3421 H 1 UNL11111111 0.1343 23 H 0.5849 0.0008 -0.7381 H 1 UNL11111111 0.1459 24 H 1.3421 0.5147 2.4126 H 1 UNL11111111 0.1688 25 H 0.0603 1.7078 2.5878 H 1 UNL11111111 0.1339 26 H -0.2177 0.2093 1.6644 H 1 UNL11111111 0.1516 27 H 2.5147 3.1772 0.0681 H 1 UNL11111111 0.1634 28 H 1.9649 3.3076 1.7428 H 1 UNL11111111 0.1382 29 H 3.0694 2.0074 1.2733 H 1 UNL11111111 0.1626 30 H -0.3823 3.4012 0.7156 H 1 UNL11111111 0.1571 31 H 0.2660 2.7190 -1.9278 H 1 UNL11111111 0.3387 32 H -2.2278 1.8483 1.4748 H 1 UNL11111111 0.3108 33 H -4.3002 0.9041 0.8775 H 1 UNL11111111 0.1522 34 H -3.8228 0.9483 -0.8478 H 1 UNL11111111 0.1778 35 H -2.3105 -1.0180 -0.5683 H 1 UNL11111111 0.2140 36 H -2.5292 -1.0406 1.1804 H 1 UNL11111111 0.1854 37 H -4.7005 -3.5738 0.0586 H 1 UNL11111111 0.3578 @BOND 1 1 2 1 2 1 20 1 3 2 4 1 4 2 5 1 5 3 2 2 6 4 21 1 7 5 6 1 8 6 7 1 9 6 22 1 10 6 23 1 11 7 10 1 12 7 9 1 13 8 7 1 14 8 24 1 15 8 25 1 16 8 26 1 17 9 27 1 18 9 28 1 19 9 29 1 20 10 12 1 21 10 11 1 22 10 30 1 23 11 31 1 24 12 14 am 25 13 12 2 26 14 15 1 27 14 32 1 28 15 16 1 29 15 33 1 30 15 34 1 31 16 17 1 32 16 35 1 33 16 36 1 34 17 19 1 35 18 17 2 36 19 37 1