REMARK Name = BDB030458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.773 0.898 -2.518 0.00 0.00 +0.154 C ATOM 2 N LIG 1 2.227 -0.168 -1.683 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.852 -0.147 -1.450 0.00 0.00 +0.256 A ATOM 4 O LIG 1 0.106 0.751 -1.833 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 0.279 -1.309 -0.705 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.107 -2.285 -0.307 0.00 0.00 +0.025 A ATOM 7 C LIG 1 2.535 -2.207 -0.522 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.090 -1.163 -1.192 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 3.422 -3.305 -0.028 0.00 0.00 +0.245 C ATOM 10 O LIG 1 4.375 -3.730 -0.671 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 3.135 -3.782 1.216 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.792 -4.444 1.608 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 2.512 -3.304 1.850 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 4.466 -1.078 -1.424 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.885 -2.017 -1.514 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.352 -0.320 -0.600 0.00 0.00 +0.068 A ATOM 17 C LIG 1 6.737 -0.513 -0.743 0.00 0.00 +0.145 A ATOM 18 F LIG 1 7.187 -1.449 -1.594 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.667 0.227 -0.017 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.214 1.202 0.864 0.00 0.00 +0.016 A ATOM 21 I LIG 1 8.579 2.322 1.958 0.00 0.00 -0.044 I ATOM 22 C LIG 1 5.846 1.436 1.012 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.922 0.684 0.277 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 5 24 ATOM 24 C LIG 1 -1.214 -1.352 -0.517 0.00 0.00 +0.078 C BRANCH 24 25 ATOM 25 C LIG 1 -1.709 -0.450 0.589 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -2.482 0.679 0.296 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -2.825 0.942 -0.974 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -2.930 1.536 1.306 0.00 0.00 +0.083 A ATOM 29 C LIG 1 -2.619 1.256 2.634 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -1.859 0.128 2.947 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.406 -0.720 1.932 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 -3.742 2.667 0.972 0.00 0.00 -0.217 N ATOM 33 H LIG 1 -3.614 2.996 0.013 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.394 2.566 1.342 0.00 0.00 +0.049 S ATOM 35 O LIG 1 -5.992 3.772 0.811 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -5.534 2.230 2.744 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.100 1.200 0.367 0.00 0.00 +0.104 C ATOM 38 C LIG 1 -5.921 -0.182 0.943 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -7.266 0.498 1.019 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -6.107 1.466 -1.094 0.00 0.00 +0.037 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8