@MOLECULE 3-[(2r)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboryl)ethyl]benzoic acid 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.9068 -0.7281 0.9076 O.3 1 UNL1111111111 -0.5569 2 O -1.7733 -0.9704 -0.9070 O.2 1 UNL1111111111 -0.9182 3 O -2.8871 0.9841 -2.0547 O.2 1 UNL1111111111 -0.8921 4 O 6.6017 0.7061 -0.7708 O.2 1 UNL1111111111 -0.4892 5 O 0.4577 3.0254 1.3118 O.3 1 UNL1111111111 -0.5136 6 O 2.2483 1.5424 1.6606 O.3 1 UNL1111111111 -0.5419 7 C -6.9129 -1.4277 0.5356 C.ar 1 UNL1111111111 -0.1496 8 C -5.7154 -2.1331 0.6492 C.ar 1 UNL1111111111 -0.1395 9 C -6.8922 -0.0391 0.4222 C.ar 1 UNL1111111111 -0.1437 10 C 3.2277 -2.4886 0.4151 C.ar 1 UNL1111111111 -0.1714 11 C -4.5007 -1.4531 0.6557 C.ar 1 UNL1111111111 -0.1614 12 C -5.6785 0.6452 0.4254 C.ar 1 UNL1111111111 -0.1544 13 C 2.2031 -1.7316 -0.1441 C.ar 1 UNL1111111111 -0.1333 14 C 4.5272 -1.9843 0.4593 C.ar 1 UNL1111111111 -0.0820 15 C 3.7693 0.0361 -0.6524 C.ar 1 UNL1111111111 -0.1292 16 C 1.3473 0.3647 -1.2151 C.3 1 UNL1111111111 -0.3282 17 C -3.1822 0.6783 0.5801 C.3 1 UNL1111111111 -0.5797 18 N -0.8404 1.4238 -0.6278 N.3 1 UNL1111111111 -0.8598 19 C 6.1476 -0.1575 -0.0659 C.2 1 UNL1111111111 0.6372 20 C -4.4785 -0.0593 0.5449 C.ar 1 UNL1111111111 0.0007 21 C 2.4661 -0.4578 -0.6626 C.ar 1 UNL1111111111 -0.0188 22 C 4.7902 -0.7263 -0.0800 C.ar 1 UNL1111111111 -0.1327 23 C 0.3767 0.7905 -0.0948 C.3 1 UNL1111111111 -0.0176 24 S -2.2327 0.3984 -0.9131 S.O2 1 UNL1111111111 2.3256 25 B 1.0755 1.8179 0.9674 B 1 UNL1111111111 0.4770 26 H -7.8610 -1.9613 0.5309 H 1 UNL1111111111 0.1510 27 H -5.7295 -3.2188 0.7297 H 1 UNL1111111111 0.1508 28 H -7.8254 0.5131 0.3270 H 1 UNL1111111111 0.1498 29 H 3.0157 -3.4777 0.8190 H 1 UNL1111111111 0.1598 30 H -3.5668 -2.0143 0.7306 H 1 UNL1111111111 0.1709 31 H -5.6720 1.7293 0.3257 H 1 UNL1111111111 0.1535 32 H 1.1861 -2.1316 -0.1848 H 1 UNL1111111111 0.1730 33 H 5.3324 -2.5695 0.9088 H 1 UNL1111111111 0.1731 34 H 4.0013 1.0142 -1.0839 H 1 UNL1111111111 0.1805 35 H 1.7240 1.2485 -1.7678 H 1 UNL1111111111 0.1540 36 H 0.7944 -0.2348 -1.9772 H 1 UNL1111111111 0.1746 37 H -3.3424 1.7682 0.7266 H 1 UNL1111111111 0.1893 38 H -2.5903 0.3641 1.4690 H 1 UNL1111111111 0.1938 39 H -0.6427 2.0700 -1.3942 H 1 UNL1111111111 0.2998 40 H 0.1041 -0.1137 0.5157 H 1 UNL1111111111 0.1529 41 H 7.8229 -0.3560 0.9583 H 1 UNL1111111111 0.3580 42 H -0.3820 3.1735 0.8487 H 1 UNL1111111111 0.3417 43 H 2.7389 0.7450 1.4482 H 1 UNL1111111111 0.3465 @BOND 1 1 19 1 2 1 41 1 3 2 24 2 4 3 24 2 5 4 19 2 6 5 25 1 7 5 42 1 8 6 25 1 9 6 43 1 10 7 8 ar 11 7 9 ar 12 7 26 1 13 8 11 ar 14 8 27 1 15 9 12 ar 16 9 28 1 17 10 13 ar 18 10 14 ar 19 10 29 1 20 11 20 ar 21 11 30 1 22 12 20 ar 23 12 31 1 24 13 21 ar 25 13 32 1 26 14 22 ar 27 14 33 1 28 15 21 ar 29 15 22 ar 30 15 34 1 31 16 21 1 32 16 23 1 33 16 35 1 34 16 36 1 35 17 20 1 36 17 24 1 37 17 37 1 38 17 38 1 39 18 23 1 40 18 24 1 41 18 39 1 42 19 22 1 43 23 25 1 44 23 40 1