REMARK Name = BDB038585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.608 1.244 -0.216 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.663 2.340 0.563 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.837 2.978 0.774 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.014 2.509 0.200 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.993 1.372 -0.611 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.753 0.759 -0.836 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.945 -1.117 -0.367 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.184 -0.053 0.144 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.837 -0.008 -0.175 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.825 0.981 0.222 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.373 0.582 -0.372 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.220 -0.647 -1.136 0.00 0.00 +0.154 C ATOM 13 O LIG 1 1.107 1.923 0.939 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.223 -0.961 -0.974 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.962 -2.001 -1.486 0.00 0.00 +0.129 A ATOM 16 F LIG 1 1.387 -2.922 -2.268 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.322 -2.085 -1.189 0.00 0.00 +0.043 A BRANCH 7 18 ATOM 18 C LIG 1 5.426 -1.214 -0.071 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.197 -0.851 -1.259 0.00 0.00 -0.307 NA ATOM 20 H LIG 1 5.865 0.053 -1.594 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.656 -0.770 -1.041 0.00 0.00 +0.076 C ATOM 22 C LIG 1 8.045 0.518 -0.306 0.00 0.00 +0.026 C BRANCH 21 23 ATOM 23 C LIG 1 8.299 -2.021 -0.395 0.00 0.00 +0.177 C BRANCH 23 25 ATOM 24 C LIG 1 8.633 -3.218 1.609 0.00 0.00 +0.194 C ATOM 25 O LIG 1 8.070 -2.055 1.016 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -5.238 0.822 -1.188 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.637 -0.527 -1.007 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.809 -1.005 -1.620 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -7.610 -0.157 -2.388 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -7.237 1.177 -2.556 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.064 1.657 -1.966 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -4.848 -1.478 -0.226 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -4.666 -1.467 1.135 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.247 -0.582 2.108 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.809 -2.489 1.414 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -3.489 -3.108 0.303 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -4.154 -2.485 -0.725 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -8.808 -0.653 -3.000 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.785 -1.045 -3.488 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -2.846 4.209 1.650 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -3.433 4.138 3.042 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.951 4.280 2.866 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10