REMARK Name = BDB011478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.513 1.171 -0.531 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.393 2.681 -0.241 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -0.791 3.554 -1.375 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.823 4.006 -2.405 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -2.964 3.163 -2.385 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.701 3.265 -1.165 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.784 3.289 0.053 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.664 2.905 0.965 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.580 2.414 1.200 0.00 0.00 +0.145 A ATOM 10 C LIG 1 1.366 1.502 0.473 0.00 0.00 +0.079 A ATOM 11 C LIG 1 2.652 1.225 1.015 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.133 1.806 2.193 0.00 0.00 +0.040 A ATOM 13 C LIG 1 2.330 2.687 2.877 0.00 0.00 +0.127 A ATOM 14 F LIG 1 2.770 3.254 4.007 0.00 0.00 -0.205 F ATOM 15 N LIG 1 0.988 0.814 -0.742 0.00 0.00 -0.262 N ATOM 16 C LIG 1 1.070 2.986 2.395 0.00 0.00 +0.086 A ATOM 17 C LIG 1 -0.295 0.658 -1.273 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -0.474 0.090 -2.362 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.973 0.007 1.141 0.00 0.00 +0.231 C ATOM 20 N LIG 1 -1.734 0.323 0.641 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -0.961 0.140 1.276 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -4.021 0.384 0.624 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -2.940 -0.881 2.414 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 -1.542 -0.927 2.935 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -1.047 -1.683 2.459 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -1.505 -1.148 4.374 0.00 0.00 +0.101 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 27 C LIG 1 -4.921 -2.375 1.794 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.429 -2.302 2.089 0.00 0.00 +0.025 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 15 29 ATOM 29 C LIG 1 2.049 0.253 -1.598 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 2.306 -1.255 -1.577 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.064 -1.825 -2.662 0.00 0.00 -0.010 A ATOM 32 C LIG 1 3.283 -3.228 -2.697 0.00 0.00 -0.016 A ATOM 33 C LIG 1 3.999 -3.818 -3.752 0.00 0.00 +0.023 A ATOM 34 C LIG 1 4.521 -3.040 -4.779 0.00 0.00 +0.018 A ATOM 35 C LIG 1 4.337 -1.668 -4.772 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 5.481 -3.853 -6.186 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 2.775 -4.038 -1.682 0.00 0.00 +0.012 A ATOM 38 C LIG 1 2.084 -3.485 -0.612 0.00 0.00 +0.046 A ATOM 39 C LIG 1 3.619 -1.074 -3.730 0.00 0.00 +0.010 A ATOM 40 C LIG 1 1.879 -2.104 -0.534 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 1.210 -1.583 0.545 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 1.706 -2.046 1.802 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 15 29 TORSDOF 7