REMARK Name = BDB012137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.510 -0.782 -0.627 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.445 -0.550 -1.484 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.998 -1.528 -2.530 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.824 0.734 -1.235 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -1.500 1.464 -0.263 0.00 0.00 +0.008 A ATOM 6 S LIG 1 -2.786 0.560 0.398 0.00 0.00 -0.077 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.188 2.870 0.196 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.172 2.978 0.898 0.00 0.00 +0.117 C ATOM 9 N LIG 1 0.083 4.202 1.723 0.00 0.00 -0.181 NA ATOM 10 C LIG 1 -1.301 4.712 1.696 0.00 0.00 +0.110 C ATOM 11 C LIG 1 -2.118 3.513 1.223 0.00 0.00 +0.027 C BRANCH 9 12 ATOM 12 S LIG 1 1.371 5.270 1.754 0.00 0.00 +0.029 S ATOM 13 O LIG 1 1.051 6.320 2.696 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 2.582 4.485 1.882 0.00 0.00 -0.158 OA ATOM 15 C LIG 1 1.354 5.980 0.117 0.00 0.00 +0.215 C ENDBRANCH 9 12 ENDBRANCH 5 7 BRANCH 4 16 ATOM 16 C LIG 1 0.344 1.271 -1.929 0.00 0.00 +0.245 C ATOM 17 N LIG 1 1.552 0.662 -1.713 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.317 1.089 -2.221 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 0.285 2.284 -2.619 0.00 0.00 -0.270 OA BRANCH 17 20 ATOM 20 C LIG 1 1.853 -0.373 -0.742 0.00 0.00 +0.145 C BRANCH 20 21 ATOM 21 C LIG 1 3.333 -0.600 -0.696 0.00 0.00 +0.037 A ATOM 22 C LIG 1 3.830 -1.750 -1.521 0.00 0.00 +0.254 A ATOM 23 O LIG 1 3.080 -2.434 -2.211 0.00 0.00 -0.268 OA ATOM 24 N LIG 1 5.178 -2.001 -1.474 0.00 0.00 -0.326 N ATOM 25 H LIG 1 5.492 -2.781 -2.039 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 6.079 -1.279 -0.732 0.00 0.00 +0.016 A ATOM 27 C LIG 1 7.515 -1.698 -0.805 0.00 0.00 +0.063 C ATOM 28 C LIG 1 5.638 -0.253 0.009 0.00 0.00 +0.024 A ATOM 29 C LIG 1 4.226 0.101 0.040 0.00 0.00 -0.039 A ATOM 30 C LIG 1 3.894 1.275 0.921 0.00 0.00 +0.044 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 4 16 BRANCH 1 31 ATOM 31 N LIG 1 -3.278 -1.928 -0.609 0.00 0.00 -0.321 N BRANCH 31 32 ATOM 32 C LIG 1 -3.453 -2.639 0.696 0.00 0.00 +0.078 C ATOM 33 C LIG 1 -2.089 -2.795 1.416 0.00 0.00 +0.050 C ATOM 34 C LIG 1 -2.088 -3.999 2.342 0.00 0.00 +0.161 C ATOM 35 O LIG 1 -2.284 -5.228 1.645 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -3.054 -5.118 0.448 0.00 0.00 +0.161 C ATOM 37 C LIG 1 -4.109 -4.029 0.547 0.00 0.00 +0.050 C ENDBRANCH 31 32 BRANCH 31 39 ATOM 38 C LIG 1 -5.697 -1.350 -0.979 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.407 -1.905 -1.568 0.00 0.00 +0.102 C ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 8