REMARK Name = BDB033687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.070 1.639 -0.886 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -1.951 0.712 -0.497 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -3.070 1.147 0.119 0.00 0.00 +0.237 A ATOM 4 C LIG 1 -3.330 2.472 0.381 0.00 0.00 +0.131 A ATOM 5 C LIG 1 -2.358 3.342 -0.042 0.00 0.00 +0.138 A ATOM 6 N LIG 1 -1.229 2.950 -0.669 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 0.051 1.164 -1.533 0.00 0.00 -0.310 N ATOM 8 H LIG 1 0.127 0.168 -1.369 0.00 0.00 +0.149 HD BRANCH 7 12 ATOM 9 N LIG 1 4.093 1.048 -1.077 0.00 0.00 -0.176 NA ATOM 10 C LIG 1 3.653 1.795 -2.284 0.00 0.00 +0.111 C ATOM 11 C LIG 1 2.205 1.463 -2.608 0.00 0.00 +0.039 C ATOM 12 C LIG 1 1.277 1.954 -1.487 0.00 0.00 +0.076 C ATOM 13 C LIG 1 1.953 1.876 -0.109 0.00 0.00 +0.039 C ATOM 14 C LIG 1 3.030 0.802 -0.065 0.00 0.00 +0.111 C BRANCH 9 15 ATOM 15 S LIG 1 5.598 1.571 -0.465 0.00 0.00 +0.064 S ATOM 16 O LIG 1 6.531 1.662 -1.565 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 5.353 2.680 0.430 0.00 0.00 -0.153 OA BRANCH 15 22 ATOM 18 C LIG 1 7.291 -2.958 1.512 0.00 0.00 +0.172 C ATOM 19 N LIG 1 6.929 -1.573 1.328 0.00 0.00 -0.273 N ATOM 20 N LIG 1 7.151 -0.693 2.325 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 6.743 0.475 1.815 0.00 0.00 +0.162 A ATOM 22 C LIG 1 6.234 0.328 0.518 0.00 0.00 +0.143 A ATOM 23 C LIG 1 6.358 -1.013 0.224 0.00 0.00 +0.136 A ENDBRANCH 15 22 ENDBRANCH 9 15 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -4.498 2.929 1.051 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -5.425 3.340 1.615 0.00 0.00 -0.191 NA ENDBRANCH 4 24 BRANCH 3 26 ATOM 26 O LIG 1 -4.018 0.223 0.511 0.00 0.00 -0.469 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.730 -1.153 0.220 0.00 0.00 +0.207 C ATOM 28 C LIG 1 -4.559 -2.024 1.198 0.00 0.00 +0.105 C ATOM 29 C LIG 1 -4.182 -1.748 2.660 0.00 0.00 +0.045 C ATOM 30 C LIG 1 -6.077 -1.827 1.011 0.00 0.00 +0.113 C ATOM 31 C LIG 1 -6.458 -1.467 -0.418 0.00 0.00 +0.252 C ATOM 32 F LIG 1 -7.714 -1.914 -0.676 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -6.516 -0.112 -0.539 0.00 0.00 -0.206 F ATOM 34 C LIG 1 -5.501 -2.000 -1.462 0.00 0.00 +0.079 C ATOM 35 C LIG 1 -4.073 -1.488 -1.250 0.00 0.00 +0.053 C BRANCH 28 36 ATOM 36 O LIG 1 -4.272 -3.410 0.942 0.00 0.00 -0.385 OA ATOM 37 H LIG 1 -3.364 -3.598 1.241 0.00 0.00 +0.210 HD ENDBRANCH 28 36 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8