REMARK Name = BDB007415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.067 -0.463 -0.091 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.002 -1.448 0.427 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -0.502 -2.859 0.674 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -0.217 -3.233 1.990 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -0.547 -4.467 2.515 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.213 -5.358 1.673 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -1.537 -4.990 0.358 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.196 -5.841 -0.442 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -1.651 -6.911 2.275 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 0.384 -2.185 2.661 0.00 0.00 -0.284 N ATOM 11 H LIG 1 0.649 -2.183 3.637 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.194 -3.734 -0.149 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.503 -1.068 1.851 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.963 0.009 2.200 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 1.200 -1.243 -0.540 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.953 0.157 -1.158 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.297 0.702 -0.560 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.055 1.309 0.228 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.414 -2.341 -1.575 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.641 -2.449 -2.744 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.860 -3.493 -3.645 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.112 -3.612 -5.060 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.846 -4.445 -3.402 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.619 -4.354 -2.248 0.00 0.00 +0.002 A ATOM 25 C LIG 1 2.404 -3.312 -1.342 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.140 1.114 -0.923 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.294 1.574 0.369 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.778 1.132 1.130 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.921 1.408 -1.827 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.401 2.433 0.743 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.682 1.631 0.956 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.938 2.495 1.108 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.070 1.629 1.225 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.119 1.106 0.405 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.907 3.415 2.335 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.035 4.521 2.141 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.475 5.128 1.520 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.159 -0.083 0.934 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.467 0.585 0.392 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -4.198 -0.388 -0.556 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -4.379 0.835 1.614 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -3.158 1.921 -0.337 0.00 0.00 +0.006 C BRANCH 42 43 ATOM 43 C LIG 1 -4.375 2.768 -0.736 0.00 0.00 +0.000 C BRANCH 43 45 ATOM 44 C LIG 1 -5.141 4.866 -1.907 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.944 4.015 -1.512 0.00 0.00 -0.003 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13