REMARK Name = BDB036745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 0.082 -0.844 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.587 -0.503 -0.905 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.689 -1.845 -0.422 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.194 -2.768 -1.067 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.655 -2.335 -0.852 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.831 -0.936 -1.450 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 3.224 -0.517 -1.374 0.00 0.00 -0.243 N ATOM 8 N LIG 1 4.028 -0.699 -2.439 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 5.238 -0.275 -2.105 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 5.201 0.155 -0.804 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.923 -0.006 -0.317 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 6.359 0.675 -0.098 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.296 1.055 1.251 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.432 1.550 1.893 0.00 0.00 +0.162 A ATOM 15 F LIG 1 7.346 1.906 3.183 0.00 0.00 -0.202 F ATOM 16 C LIG 1 8.635 1.675 1.215 0.00 0.00 +0.193 A ATOM 17 F LIG 1 9.718 2.152 1.844 0.00 0.00 -0.199 F ATOM 18 C LIG 1 8.705 1.302 -0.118 0.00 0.00 +0.162 A ATOM 19 F LIG 1 9.860 1.416 -0.788 0.00 0.00 -0.202 F ATOM 20 C LIG 1 7.581 0.805 -0.777 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.586 0.415 -0.166 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -1.701 0.337 1.227 0.00 0.00 -0.269 N ATOM 23 C LIG 1 -0.981 -0.619 2.068 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -2.200 1.266 -0.824 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.810 0.983 1.861 0.00 0.00 +0.080 A ATOM 26 C LIG 1 -4.142 0.762 1.453 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -5.193 1.409 2.120 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -4.923 2.288 3.171 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -3.607 2.502 3.573 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 -3.277 3.575 4.877 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -2.554 1.849 2.933 0.00 0.00 +0.047 A BRANCH 26 32 ATOM 32 O LIG 1 -4.378 -0.214 0.502 0.00 0.00 -0.454 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.428 -0.024 -0.364 0.00 0.00 +0.129 A ATOM 34 C LIG 1 -6.384 -1.037 -0.453 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -7.453 -0.906 -1.339 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -7.554 0.228 -2.146 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.583 1.228 -2.074 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.513 1.100 -1.188 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 40 ATOM 39 C LIG 1 0.991 2.473 -0.904 0.00 0.00 +0.194 C ATOM 40 O LIG 1 0.914 1.268 -1.657 0.00 0.00 -0.374 OA ENDBRANCH 1 40 BRANCH 5 41 ATOM 41 O LIG 1 1.955 -2.308 0.553 0.00 0.00 -0.387 OA ATOM 42 H LIG 1 2.128 -3.233 0.817 0.00 0.00 +0.210 HD ENDBRANCH 5 41 BRANCH 4 43 ATOM 43 C LIG 1 -0.096 -4.158 -0.493 0.00 0.00 +0.190 C BRANCH 43 44 ATOM 44 O LIG 1 0.790 -5.132 -1.027 0.00 0.00 -0.392 OA ATOM 45 H LIG 1 0.379 -5.493 -1.833 0.00 0.00 +0.210 HD ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 10