REMARK Name = BDB030578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.388 -0.281 -1.117 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.943 0.106 -1.283 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.203 1.367 -1.669 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.947 -0.840 -1.080 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.608 -2.101 -0.727 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.304 -2.380 -0.578 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.714 -1.532 -0.757 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.397 0.699 -1.257 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.171 1.280 -2.061 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.772 0.189 -1.276 0.00 0.00 +0.112 C BRANCH 10 12 ATOM 11 C LIG 1 3.713 2.181 -2.530 0.00 0.00 +0.015 C ATOM 12 C LIG 1 3.806 1.353 -1.229 0.00 0.00 +0.012 C ATOM 13 C LIG 1 5.260 0.793 -1.127 0.00 0.00 +0.136 C ATOM 14 C LIG 1 5.651 0.543 0.342 0.00 0.00 +0.116 C ATOM 15 N LIG 1 5.684 1.779 1.140 0.00 0.00 -0.292 NA ATOM 16 C LIG 1 4.779 2.823 0.639 0.00 0.00 +0.085 C ATOM 17 C LIG 1 3.509 2.261 0.000 0.00 0.00 +0.026 C BRANCH 13 18 ATOM 18 O LIG 1 5.418 -0.409 -1.881 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 5.459 -0.157 -2.821 0.00 0.00 +0.210 HD ENDBRANCH 13 18 BRANCH 15 20 ATOM 20 C LIG 1 5.481 1.523 2.581 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 6.611 0.676 3.172 0.00 0.00 +0.225 C ATOM 22 O LIG 1 7.713 1.117 3.484 0.00 0.00 -0.275 OA ATOM 23 N LIG 1 6.319 -0.649 3.357 0.00 0.00 -0.328 N ATOM 24 H LIG 1 5.562 -1.089 2.853 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 7.091 -1.234 3.650 0.00 0.00 +0.145 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 -3.324 -0.529 -1.194 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 -3.797 0.802 -1.604 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -3.766 1.966 -0.647 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -5.080 1.396 -1.079 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -4.225 -1.664 -1.437 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.139 -1.944 -0.256 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -4.651 -1.975 1.059 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.501 -2.256 2.133 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -6.861 -2.516 1.915 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.346 -2.514 0.598 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.495 -2.234 -0.474 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -7.774 -2.828 3.075 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -7.486 -2.101 4.192 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -7.705 -4.135 3.452 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -9.088 -2.585 2.805 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 11