REMARK Name = BDB036741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.216 -1.215 0.572 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -0.344 -0.940 -0.678 0.00 0.00 +0.183 C ATOM 3 C LIG 1 1.108 -1.454 -0.489 0.00 0.00 +0.171 C ATOM 4 C LIG 1 1.131 -2.641 0.488 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.513 -2.277 1.858 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.415 -1.197 1.760 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.065 -0.418 -0.128 0.00 0.00 -0.243 N ATOM 8 N LIG 1 1.690 0.720 0.476 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 2.774 1.466 0.639 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 3.847 0.790 0.118 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.409 -0.412 -0.389 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.203 1.307 0.127 0.00 0.00 +0.009 A ATOM 13 C LIG 1 5.449 2.593 0.634 0.00 0.00 +0.051 A ATOM 14 C LIG 1 6.744 3.108 0.652 0.00 0.00 +0.162 A ATOM 15 F LIG 1 6.953 4.338 1.141 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.809 2.361 0.171 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.052 2.862 0.190 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.574 1.090 -0.331 0.00 0.00 +0.162 A ATOM 19 F LIG 1 8.592 0.354 -0.799 0.00 0.00 -0.202 F ATOM 20 C LIG 1 6.285 0.557 -0.357 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 N LIG 1 -3.523 -0.278 0.024 0.00 0.00 -0.269 N ATOM 22 C LIG 1 -2.300 -0.111 0.697 0.00 0.00 +0.251 C ATOM 23 O LIG 1 -2.045 0.904 1.356 0.00 0.00 -0.272 OA ATOM 24 C LIG 1 -3.808 -1.389 -0.887 0.00 0.00 +0.138 C BRANCH 21 26 ATOM 25 C LIG 1 -5.422 1.091 -0.871 0.00 0.00 +0.141 A ATOM 26 C LIG 1 -4.578 0.698 0.189 0.00 0.00 +0.079 A ATOM 27 C LIG 1 -4.825 1.259 1.453 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -5.888 2.144 1.652 0.00 0.00 +0.043 A ATOM 29 CL LIG 1 -6.179 2.794 3.220 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -6.732 2.490 0.601 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -6.501 1.959 -0.664 0.00 0.00 +0.049 A BRANCH 25 33 ATOM 32 C LIG 1 -4.348 1.560 -2.841 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.223 0.656 -2.160 0.00 0.00 -0.493 OA ENDBRANCH 25 33 ENDBRANCH 21 26 ENDBRANCH 1 22 BRANCH 2 34 ATOM 34 O LIG 1 -0.939 -1.647 -1.793 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 -0.689 -1.011 -3.044 0.00 0.00 +0.194 C ENDBRANCH 2 34 BRANCH 4 36 ATOM 36 O LIG 1 2.420 -3.256 0.537 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 2.581 -3.539 1.466 0.00 0.00 +0.210 HD ENDBRANCH 4 36 BRANCH 5 38 ATOM 38 C LIG 1 1.532 -1.932 2.952 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 2.421 -3.029 3.168 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 2.978 -2.776 3.929 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 9