REMARK Name = BDB013393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.081 0.049 0.131 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.016 -0.641 0.731 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.058 0.035 1.343 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.055 1.444 1.358 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.173 2.242 1.969 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.007 2.133 0.751 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.060 1.447 0.146 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.197 -0.736 -0.556 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.704 0.911 -0.219 0.00 0.00 +0.147 A ATOM 10 C LIG 1 6.065 0.348 1.009 0.00 0.00 +0.130 A ATOM 11 C LIG 1 5.252 -0.522 1.720 0.00 0.00 +0.117 A ATOM 12 N LIG 1 5.876 -0.900 2.879 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 7.056 -0.298 2.926 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.999 -0.876 1.205 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.583 -0.341 -0.032 0.00 0.00 -0.034 A ATOM 16 N LIG 1 7.172 0.448 1.810 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.361 1.225 1.582 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.437 0.549 -0.713 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 6.257 2.214 -2.129 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.588 1.759 -0.822 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 2.000 -0.668 -2.079 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 2.920 -1.623 -2.781 0.00 0.00 +0.306 C ATOM 23 O LIG 1 3.046 -2.814 -2.556 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 3.640 -1.032 -3.756 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 4.173 -1.769 -4.125 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.174 -0.791 1.956 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -3.464 -0.665 1.227 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -3.703 -1.835 0.026 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -2.448 -2.037 -0.669 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -4.383 -2.955 0.643 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.809 -1.111 -1.145 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.587 0.016 -0.895 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -6.331 0.572 -1.946 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -6.335 -0.009 -3.215 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.578 -1.149 -3.455 0.00 0.00 +0.002 A ATOM 36 O LIG 1 -5.708 0.705 0.274 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -5.923 -0.054 1.468 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -6.987 -1.151 1.366 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -4.811 -1.694 -2.426 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -4.612 -0.459 2.154 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8