REMARK Name = BDB019994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.045 1.082 -0.471 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -0.407 -0.261 -0.668 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.691 -0.624 -1.095 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.590 0.429 -1.347 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -2.243 1.783 -1.190 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -0.959 2.102 -0.744 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.068 -1.939 -1.292 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -1.171 -3.103 -1.244 0.00 0.00 +0.070 C ATOM 9 C LIG 1 -0.232 -3.158 -2.443 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -2.133 -4.301 -1.263 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -3.351 -3.773 -0.531 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -3.461 -2.341 -1.044 0.00 0.00 +0.105 C ENDBRANCH 3 7 BRANCH 1 15 ATOM 13 N LIG 1 1.918 0.581 0.870 0.00 0.00 -0.304 N ATOM 14 H LIG 1 1.421 -0.232 1.199 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 1.312 1.463 0.005 0.00 0.00 +0.245 C ATOM 16 O LIG 1 1.809 2.526 -0.346 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 3.276 0.772 1.339 0.00 0.00 +0.107 C BRANCH 17 24 ATOM 18 C LIG 1 7.814 0.802 -0.877 0.00 0.00 +0.047 C ATOM 19 C LIG 1 6.508 0.119 -0.613 0.00 0.00 -0.015 A ATOM 20 C LIG 1 6.214 -1.101 -1.223 0.00 0.00 +0.126 A ATOM 21 F LIG 1 7.118 -1.683 -2.024 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.994 -1.734 -1.017 0.00 0.00 +0.039 A ATOM 23 C LIG 1 4.036 -1.142 -0.193 0.00 0.00 +0.008 A ATOM 24 C LIG 1 4.290 0.092 0.429 0.00 0.00 -0.027 A ATOM 25 C LIG 1 5.535 0.714 0.202 0.00 0.00 +0.011 A ENDBRANCH 17 24 BRANCH 17 26 ATOM 26 C LIG 1 3.334 0.334 2.786 0.00 0.00 +0.014 C ATOM 27 C LIG 1 4.512 -0.364 3.430 0.00 0.00 +0.006 C ATOM 28 C LIG 1 3.223 -1.111 3.221 0.00 0.00 +0.006 C ENDBRANCH 17 26 ENDBRANCH 13 17 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -3.259 2.866 -1.475 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 N LIG 1 -4.110 3.100 -0.329 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -5.351 2.487 -0.146 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -5.939 1.674 -0.950 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -6.833 1.400 -0.545 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -5.788 2.960 1.097 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -7.001 2.549 1.758 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -4.821 3.795 1.643 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -3.803 3.882 0.776 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7