REMARK Name = BDB063522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.438 1.515 1.120 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.292 1.818 -0.138 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.535 1.651 -1.327 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.501 2.637 -1.504 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.153 3.018 -0.155 0.00 0.00 +0.172 C ATOM 6 C LIG 1 1.053 1.882 0.881 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.916 0.754 0.566 0.00 0.00 -0.243 N ATOM 8 N LIG 1 1.432 -0.405 0.095 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 2.448 -1.240 -0.056 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 3.593 -0.604 0.346 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.269 0.667 0.763 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 4.908 -1.219 0.318 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.061 -0.525 0.707 0.00 0.00 +0.049 A ATOM 14 C LIG 1 7.308 -1.150 0.666 0.00 0.00 +0.141 A ATOM 15 F LIG 1 8.384 -0.447 1.050 0.00 0.00 -0.204 F ATOM 16 C LIG 1 7.436 -2.467 0.240 0.00 0.00 +0.088 A ATOM 17 BR LIG 1 9.131 -3.301 0.190 0.00 0.00 -0.044 Br ATOM 18 C LIG 1 6.295 -3.158 -0.149 0.00 0.00 +0.141 A ATOM 19 F LIG 1 6.373 -4.430 -0.567 0.00 0.00 -0.204 F ATOM 20 C LIG 1 5.041 -2.547 -0.113 0.00 0.00 +0.049 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.650 1.062 -0.121 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -2.714 -0.314 -0.394 0.00 0.00 -0.272 N ATOM 23 C LIG 1 -1.538 -1.111 -0.752 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -3.637 1.724 0.234 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.960 -1.043 -0.278 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -5.199 -0.428 -0.528 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -6.386 -1.177 -0.412 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -6.379 -2.525 -0.057 0.00 0.00 +0.078 A ATOM 29 N LIG 1 -7.622 -3.131 0.020 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 -8.552 -2.253 -0.278 0.00 0.00 +0.157 A ATOM 31 C LIG 1 -5.141 -3.144 0.186 0.00 0.00 +0.031 A ATOM 32 S LIG 1 -8.017 -0.675 -0.665 0.00 0.00 -0.075 S ATOM 33 C LIG 1 -3.955 -2.403 0.070 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -1.764 1.718 3.112 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -0.868 2.364 2.212 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 2.483 3.519 -0.298 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 2.635 4.174 0.408 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 1.491 2.113 -2.557 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 0.851 2.064 -3.835 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 1.438 1.561 -4.425 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8