@MOLECULE (2r)-n-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6762 -0.5130 0.8162 C.ar 1 UNL111111111 -0.2105 2 C -6.9246 -0.4378 0.2499 C.ar 1 UNL111111111 0.1430 3 O -7.8908 -1.4111 0.2192 O.3 1 UNL111111111 -0.3405 4 C -8.9959 -0.8287 -0.5092 C.3 1 UNL111111111 0.1579 5 O -8.6572 0.5243 -0.8875 O.3 1 UNL111111111 -0.3415 6 C -7.3846 0.7245 -0.4133 C.ar 1 UNL111111111 0.1173 7 C -6.6116 1.8538 -0.5253 C.ar 1 UNL111111111 -0.1737 8 C -5.3308 1.7866 0.0541 C.ar 1 UNL111111111 -0.1783 9 C -4.8733 0.6410 0.7012 C.ar 1 UNL111111111 0.0112 10 C -3.4858 0.6164 1.2663 C.3 1 UNL111111111 -0.3109 11 C -2.5061 0.2366 0.1400 C.3 1 UNL111111111 -0.0468 12 N -1.1178 0.3167 0.6161 N.am 1 UNL111111111 -0.6187 13 C -0.1547 -0.4706 0.0188 C.2 1 UNL111111111 0.5881 14 O -0.4515 -1.2545 -0.8593 O.2 1 UNL111111111 -0.5300 15 C 1.2566 -0.2984 0.5341 C.3 1 UNL111111111 -0.4019 16 C 2.1844 -1.2425 -0.2579 C.3 1 UNL111111111 -0.0401 17 N 3.5443 -1.1942 0.2779 N.am 1 UNL111111111 -0.5912 18 C 4.5848 -0.7110 -0.4789 C.2 1 UNL111111111 0.5356 19 O 4.4209 -0.3248 -1.6183 O.2 1 UNL111111111 -0.5363 20 C 5.9596 -0.7645 0.2082 C.3 1 UNL111111111 0.0388 21 O 5.7708 -0.7215 1.6055 O.3 1 UNL111111111 -0.5567 22 C 6.9283 0.3438 -0.2605 C.3 1 UNL111111111 0.0127 23 C 7.3660 0.0575 -1.6990 C.3 1 UNL111111111 -0.4690 24 C 6.2688 1.7194 -0.1684 C.3 1 UNL111111111 -0.4608 25 C 8.1642 0.2990 0.6728 C.3 1 UNL111111111 -0.0152 26 O 9.0678 1.3395 0.3753 O.3 1 UNL111111111 -0.5409 27 H -5.3222 -1.4066 1.3187 H 1 UNL111111111 0.1786 28 H -9.1335 -1.4114 -1.4310 H 1 UNL111111111 0.1433 29 H -6.9597 2.7477 -1.0321 H 1 UNL111111111 0.1735 30 H -4.6849 2.6609 -0.0157 H 1 UNL111111111 0.1601 31 H -3.2211 1.6009 1.7011 H 1 UNL111111111 0.1507 32 H -3.4025 -0.1052 2.1044 H 1 UNL111111111 0.1601 33 H -2.7161 -0.7990 -0.2262 H 1 UNL111111111 0.1731 34 H -2.6386 0.9106 -0.7377 H 1 UNL111111111 0.1440 35 H -0.9049 0.9877 1.3271 H 1 UNL111111111 0.3062 36 H 1.5926 0.7506 0.4115 H 1 UNL111111111 0.1747 37 H 1.3063 -0.5198 1.6168 H 1 UNL111111111 0.1648 38 H 1.8020 -2.2896 -0.2131 H 1 UNL111111111 0.1568 39 H 2.1827 -0.9597 -1.3422 H 1 UNL111111111 0.1879 40 H 3.6909 -1.5060 1.2262 H 1 UNL111111111 0.3228 41 H 6.4016 -1.7804 0.0523 H 1 UNL111111111 0.1674 42 H 5.5880 0.1945 1.9088 H 1 UNL111111111 0.3258 43 H 6.4958 0.0089 -2.3766 H 1 UNL111111111 0.1889 44 H 8.0115 0.8514 -2.0899 H 1 UNL111111111 0.1474 45 H 7.8996 -0.8934 -1.7907 H 1 UNL111111111 0.1446 46 H 5.8465 1.9201 0.8196 H 1 UNL111111111 0.1321 47 H 7.0029 2.5154 -0.3636 H 1 UNL111111111 0.1687 48 H 5.4642 1.8282 -0.9105 H 1 UNL111111111 0.1688 49 H 7.9015 0.5004 1.7279 H 1 UNL111111111 0.1461 50 H 8.6904 -0.6691 0.6087 H 1 UNL111111111 0.1184 51 H 9.3684 1.2815 -0.5538 H 1 UNL111111111 0.3110 52 H -9.8564 -0.7817 0.1704 H 1 UNL111111111 0.1422 @BOND 1 1 2 ar 2 1 9 ar 3 1 27 1 4 2 6 ar 5 3 4 1 6 3 2 1 7 4 5 1 8 4 28 1 9 4 52 1 10 6 5 1 11 6 7 ar 12 7 29 1 13 8 7 ar 14 8 30 1 15 9 8 ar 16 10 9 1 17 10 11 1 18 10 31 1 19 10 32 1 20 11 12 1 21 11 33 1 22 11 34 1 23 12 13 am 24 12 35 1 25 13 15 1 26 14 13 2 27 15 16 1 28 15 36 1 29 15 37 1 30 16 38 1 31 16 39 1 32 17 18 am 33 17 16 1 34 17 40 1 35 18 20 1 36 19 18 2 37 20 22 1 38 20 21 1 39 20 41 1 40 21 42 1 41 22 25 1 42 23 22 1 43 23 43 1 44 23 44 1 45 23 45 1 46 24 22 1 47 24 46 1 48 24 47 1 49 24 48 1 50 25 26 1 51 25 49 1 52 25 50 1 53 26 51 1