REMARK Name = BDB007369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.081 -0.090 1.143 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.512 0.844 0.006 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.967 1.255 -0.019 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.489 1.035 -1.297 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.794 1.323 -1.641 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.613 1.847 -0.641 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.114 2.054 0.655 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.910 2.543 1.618 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.253 2.223 -1.012 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.525 0.462 -2.107 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.657 0.157 -3.062 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.789 1.753 0.980 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.349 0.233 -1.409 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.357 -0.321 -1.856 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.435 1.978 0.074 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.779 1.290 0.763 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.391 -0.140 1.043 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.612 -0.658 0.182 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.873 3.275 0.749 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.964 3.425 2.143 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.401 4.629 2.700 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.517 4.781 4.410 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.754 5.702 1.887 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.668 5.570 0.503 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.233 4.368 -0.060 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.060 1.318 -0.097 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.968 0.344 0.280 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.604 -0.360 0.918 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.272 2.141 -0.981 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.143 0.035 -0.520 0.00 0.00 +0.073 C ATOM 31 C LIG 1 3.729 -0.760 -1.774 0.00 0.00 +0.024 C ATOM 32 C LIG 1 4.841 -1.688 -2.248 0.00 0.00 +0.020 C ATOM 33 C LIG 1 5.218 -2.729 -1.181 0.00 0.00 +0.051 C ATOM 34 C LIG 1 5.008 -2.213 0.254 0.00 0.00 +0.020 C ATOM 35 C LIG 1 5.191 -0.701 0.333 0.00 0.00 +0.024 C BRANCH 33 36 ATOM 36 N LIG 1 4.459 -3.965 -1.373 0.00 0.00 -0.327 NA ATOM 37 H LIG 1 4.678 -4.627 -0.630 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 3.459 -3.778 -1.307 0.00 0.00 +0.118 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 39 C LIG 1 -1.792 -1.434 1.425 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.254 -3.880 1.495 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.668 -2.752 0.602 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -0.223 -3.144 0.269 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.512 -2.735 -0.681 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6