REMARK Name = BDB018048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.149 -0.504 -1.038 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.546 -1.791 -0.618 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -0.854 -2.144 0.818 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.479 -3.392 0.863 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.867 -3.986 2.045 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -1.608 -3.281 3.222 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.985 -2.021 3.198 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.067 -3.968 4.733 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.643 -3.897 -0.420 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.086 -4.774 -0.655 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.605 -1.439 1.984 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.143 -3.023 -1.381 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.193 -3.199 -2.589 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.956 -1.578 -0.899 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.920 -0.837 -2.239 0.00 0.00 +0.104 C ATOM 16 C LIG 1 2.072 0.116 -2.389 0.00 0.00 +0.221 C ATOM 17 O LIG 1 3.212 -0.218 -2.676 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 1.651 1.390 -2.038 0.00 0.00 -0.295 N ATOM 19 C LIG 1 0.250 1.427 -1.689 0.00 0.00 +0.127 C ATOM 20 C LIG 1 -0.314 0.064 -2.111 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 1.862 -2.790 -0.805 0.00 0.00 -0.004 A ATOM 22 C LIG 1 2.598 -3.007 0.374 0.00 0.00 +0.145 A ATOM 23 F LIG 1 2.491 -2.133 1.392 0.00 0.00 -0.204 F ATOM 24 C LIG 1 3.447 -4.105 0.509 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 4.345 -4.335 1.959 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 3.576 -5.018 -0.533 0.00 0.00 +0.023 A ATOM 27 C LIG 1 2.853 -4.823 -1.710 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.006 -3.719 -1.846 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 1 29 ATOM 29 C LIG 1 -2.583 -0.511 -1.326 0.00 0.00 +0.121 C BRANCH 29 32 ATOM 30 C LIG 1 -3.601 3.016 -0.251 0.00 0.00 +0.121 A ATOM 31 C LIG 1 -3.110 1.707 -0.228 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.146 0.893 -1.372 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -3.695 1.411 -2.550 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.187 2.716 -2.580 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.137 3.517 -1.435 0.00 0.00 +0.045 A BRANCH 30 36 ATOM 36 O LIG 1 -3.474 3.686 0.933 0.00 0.00 -0.492 OA BRANCH 36 38 ATOM 37 C LIG 1 -3.114 6.066 0.649 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -4.080 4.971 1.065 0.00 0.00 +0.225 C ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 18 39 ATOM 39 C LIG 1 2.593 2.360 -1.495 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 C LIG 1 2.937 2.012 -0.058 0.00 0.00 -0.030 A ATOM 41 C LIG 1 2.189 2.534 1.008 0.00 0.00 +0.006 A ATOM 42 C LIG 1 2.376 2.053 2.305 0.00 0.00 +0.015 A ATOM 43 C LIG 1 3.311 1.041 2.541 0.00 0.00 +0.059 A ATOM 44 C LIG 1 4.118 0.566 1.504 0.00 0.00 +0.015 A ATOM 45 C LIG 1 3.928 1.052 0.211 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 C LIG 1 3.408 0.468 3.898 0.00 0.00 +0.337 C ATOM 47 O LIG 1 3.420 1.145 4.910 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 3.408 -0.882 3.890 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 3.241 -1.293 3.016 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 9