REMARK Name = BDB030418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.384 0.343 -1.036 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.239 1.442 -1.011 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.845 2.600 -1.563 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.498 1.367 -0.415 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.239 2.486 -0.385 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.965 0.183 0.181 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.066 -0.913 0.221 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.806 -0.836 -0.408 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.445 -2.175 0.923 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.615 -2.485 1.110 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.436 -2.958 1.414 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.734 -3.722 2.010 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.514 -2.584 1.594 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.253 0.085 0.765 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.401 -0.812 1.249 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.505 0.634 0.406 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.564 0.548 1.329 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.367 -0.079 2.500 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.822 1.088 1.073 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.043 1.740 -0.135 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.908 2.556 -0.545 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.017 1.844 -1.073 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.756 1.295 -0.800 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.973 0.434 -1.690 0.00 0.00 +0.073 C BRANCH 24 27 ATOM 25 C LIG 1 4.010 -0.552 0.401 0.00 0.00 +0.049 A ATOM 26 C LIG 1 2.959 -0.613 -0.518 0.00 0.00 +0.028 A ATOM 27 C LIG 1 2.111 0.491 -0.698 0.00 0.00 -0.041 A ATOM 28 C LIG 1 2.339 1.653 0.055 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.396 1.712 0.963 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.236 0.612 1.131 0.00 0.00 +0.024 A BRANCH 25 31 ATOM 31 N LIG 1 4.901 -1.664 0.550 0.00 0.00 -0.207 N ATOM 32 H LIG 1 4.422 -2.559 0.459 0.00 0.00 +0.175 HD BRANCH 31 33 ATOM 33 S LIG 1 6.214 -1.713 -0.506 0.00 0.00 +0.109 S ATOM 34 O LIG 1 5.773 -1.378 -1.838 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 6.918 -2.945 -0.243 0.00 0.00 -0.138 OA BRANCH 33 37 ATOM 36 C LIG 1 7.828 -0.655 1.339 0.00 0.00 +0.129 C ATOM 37 N LIG 1 7.155 -0.448 0.052 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 7.794 -0.160 -0.690 0.00 0.00 +0.149 HD ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 8