REMARK Name = BDB023634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.948 -0.681 0.929 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.032 0.170 1.587 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.713 0.182 1.170 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.419 0.947 1.702 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.523 0.629 0.935 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.222 -0.370 -0.089 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.357 1.681 2.669 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.247 -0.615 0.133 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.123 -1.452 -0.519 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.702 -2.240 -1.515 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.465 -1.489 -0.131 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.457 0.172 -1.512 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.984 1.446 -1.892 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.191 1.938 -3.184 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.867 1.160 -4.119 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.138 1.773 -5.702 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.329 -0.107 -3.778 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.121 -0.599 -2.486 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.413 -0.695 1.365 0.00 0.00 +0.131 C ATOM 20 C LIG 1 5.232 -1.917 0.941 0.00 0.00 +0.053 C BRANCH 19 24 ATOM 21 C LIG 1 6.103 3.111 -1.486 0.00 0.00 +0.150 C ATOM 22 N LIG 1 5.751 2.250 -0.386 0.00 0.00 -0.339 N ATOM 23 C LIG 1 5.157 1.024 -0.490 0.00 0.00 +0.113 A ATOM 24 C LIG 1 5.002 0.585 0.812 0.00 0.00 +0.095 A ATOM 25 N LIG 1 5.519 1.525 1.691 0.00 0.00 -0.237 NA ATOM 26 C LIG 1 5.949 2.512 0.937 0.00 0.00 +0.199 A ENDBRANCH 19 24 BRANCH 19 27 ATOM 27 O LIG 1 4.437 -0.684 2.801 0.00 0.00 -0.378 OA ATOM 28 H LIG 1 4.982 0.100 3.021 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.045 -1.518 0.135 0.00 0.00 -0.344 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.742 -2.343 1.264 0.00 0.00 +0.208 C BRANCH 30 31 ATOM 31 C LIG 1 -2.969 -3.183 1.597 0.00 0.00 +0.181 C ATOM 32 C LIG 1 -2.672 -4.374 2.521 0.00 0.00 +0.205 C ATOM 33 O LIG 1 -2.689 -5.296 1.401 0.00 0.00 -0.373 OA ATOM 34 C LIG 1 -3.299 -4.274 0.568 0.00 0.00 +0.205 C ATOM 35 F LIG 1 -3.994 -2.383 1.982 0.00 0.00 -0.235 F ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.881 1.008 1.321 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.730 1.581 0.207 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -3.506 2.860 -0.168 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -4.229 3.323 -1.211 0.00 0.00 +0.133 A ATOM 40 C LIG 1 -5.157 2.567 -1.888 0.00 0.00 +0.088 A ATOM 41 C LIG 1 -5.323 1.283 -1.426 0.00 0.00 +0.133 A ATOM 42 N LIG 1 -4.631 0.768 -0.387 0.00 0.00 -0.237 NA BRANCH 40 43 ATOM 43 C LIG 1 -5.895 3.079 -2.989 0.00 0.00 +0.102 C ATOM 44 N LIG 1 -6.504 3.498 -3.884 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10