REMARK Name = BDB018069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.247 -0.905 0.643 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.589 -2.229 0.731 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.680 -3.127 -0.486 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.422 -4.269 -0.168 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.669 -5.277 -1.076 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.135 -5.123 -2.355 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.379 -3.989 -2.697 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.406 -6.345 -3.537 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.842 -4.223 1.152 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.392 -4.924 1.624 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.144 -2.979 -1.757 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.405 -3.066 1.788 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.646 -2.774 2.950 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.869 -1.945 1.178 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.765 -0.568 1.840 0.00 0.00 +0.104 C ATOM 16 C LIG 1 -1.991 0.286 1.621 0.00 0.00 +0.225 C ATOM 17 O LIG 1 -2.982 0.198 2.330 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -1.786 1.084 0.485 0.00 0.00 -0.270 N ATOM 19 C LIG 1 -0.475 0.853 -0.081 0.00 0.00 +0.133 C ATOM 20 C LIG 1 0.307 0.143 1.024 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -1.570 -3.038 1.965 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.309 -4.012 1.274 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.386 -3.941 -0.065 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.961 -5.047 1.945 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.854 -6.233 1.073 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.886 -5.131 3.332 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.155 -4.177 4.039 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.502 -3.141 3.363 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 -2.737 1.947 -0.130 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -2.436 2.600 -1.336 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -3.360 3.453 -1.954 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -4.610 3.680 -1.377 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -4.932 3.028 -0.186 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -4.001 2.176 0.429 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 -5.556 4.593 -2.072 0.00 0.00 +0.242 C ATOM 36 O LIG 1 -5.416 4.883 -3.254 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -6.575 5.133 -1.337 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -7.128 5.841 -1.803 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -6.571 5.140 -0.328 0.00 0.00 +0.145 HD ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 40 ATOM 40 C LIG 1 2.197 -0.645 -0.424 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 3.804 2.799 -0.876 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.038 1.649 -1.095 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.038 0.589 -0.177 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.839 0.689 0.968 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.611 1.829 1.189 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.594 2.882 0.270 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 3.692 3.744 -1.857 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 5.768 4.942 -2.227 0.00 0.00 +0.048 C ATOM 49 C LIG 1 4.350 4.998 -1.686 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7