REMARK Name = BDB034543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.611 1.031 0.389 0.00 0.00 +0.032 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.791 0.945 1.370 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -3.737 -0.119 0.956 0.00 0.00 -0.308 N ATOM 4 C LIG 1 -4.020 -1.014 2.086 0.00 0.00 +0.138 C ATOM 5 C LIG 1 -3.576 -0.216 3.314 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.373 0.548 2.794 0.00 0.00 +0.055 C BRANCH 3 7 ATOM 7 C LIG 1 -4.584 0.025 -0.132 0.00 0.00 +0.143 A ATOM 8 N LIG 1 -4.643 1.176 -0.752 0.00 0.00 -0.156 NA ATOM 9 N LIG 1 -5.484 1.301 -1.813 0.00 0.00 -0.241 N ATOM 10 H LIG 1 -5.516 2.212 -2.261 0.00 0.00 +0.192 HD ATOM 11 C LIG 1 -6.302 0.324 -2.316 0.00 0.00 +0.277 A ATOM 12 O LIG 1 -7.043 0.527 -3.270 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 -6.224 -0.976 -1.643 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -5.403 -1.128 -0.597 0.00 0.00 +0.063 A BRANCH 13 15 ATOM 15 C LIG 1 -7.079 -2.034 -2.216 0.00 0.00 +0.423 C ATOM 16 F LIG 1 -6.775 -2.321 -3.506 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -6.935 -3.208 -1.534 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -8.401 -1.736 -2.157 0.00 0.00 -0.166 F ENDBRANCH 13 15 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 O LIG 1 -4.601 0.687 3.733 0.00 0.00 -0.390 OA ATOM 20 H LIG 1 -4.932 1.150 2.942 0.00 0.00 +0.210 HD ENDBRANCH 5 19 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -0.653 2.184 0.690 0.00 0.00 +0.098 C BRANCH 21 23 ATOM 22 O LIG 1 0.428 1.920 2.794 0.00 0.00 -0.276 OA ATOM 23 C LIG 1 0.502 1.754 1.575 0.00 0.00 +0.216 C ATOM 24 N LIG 1 1.595 1.152 0.977 0.00 0.00 -0.298 N ATOM 25 C LIG 1 1.763 0.961 -0.471 0.00 0.00 +0.126 C ATOM 26 C LIG 1 2.879 -0.035 -0.834 0.00 0.00 +0.127 C ATOM 27 N LIG 1 4.135 0.347 -0.196 0.00 0.00 -0.297 N ATOM 28 C LIG 1 4.096 0.958 1.134 0.00 0.00 +0.127 C ATOM 29 C LIG 1 2.731 0.751 1.816 0.00 0.00 +0.126 C BRANCH 27 30 ATOM 30 C LIG 1 5.300 -0.248 -0.622 0.00 0.00 +0.218 A ATOM 31 N LIG 1 5.260 -1.071 -1.684 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 6.417 -1.630 -2.097 0.00 0.00 +0.128 A ATOM 33 C LIG 1 7.626 -1.409 -1.490 0.00 0.00 +0.091 A ATOM 34 C LIG 1 7.581 -0.551 -0.423 0.00 0.00 +0.128 A ATOM 35 N LIG 1 6.447 0.028 0.023 0.00 0.00 -0.222 NA BRANCH 33 36 ATOM 36 C LIG 1 8.886 -2.017 -1.980 0.00 0.00 +0.420 C ATOM 37 F LIG 1 9.461 -1.291 -2.976 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.835 -2.138 -1.011 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.710 -3.269 -2.485 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8