REMARK Name = BDB040087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.659 -2.009 -0.982 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.903 -2.038 -2.180 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.651 -1.401 -2.285 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.178 -0.739 -1.155 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.901 0.010 -0.953 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.983 0.462 0.430 0.00 0.00 -0.263 N ATOM 7 C LIG 1 2.174 0.038 1.032 0.00 0.00 +0.251 C ATOM 8 O LIG 1 2.606 0.197 2.158 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.921 -0.717 0.018 0.00 0.00 +0.043 A ATOM 10 C LIG 1 4.152 -1.337 0.138 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.043 1.239 1.037 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.213 1.566 0.325 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.272 2.329 0.875 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -2.104 2.762 2.201 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.957 2.456 2.929 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.063 1.702 2.350 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -3.608 2.650 0.041 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.246 4.058 0.176 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.389 4.161 -1.266 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -3.428 3.091 -1.434 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -4.636 1.514 0.142 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.086 0.405 -0.443 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -5.056 1.239 1.547 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -4.738 0.124 2.281 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -3.965 -1.018 1.874 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -5.293 0.309 3.510 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -5.915 1.463 3.542 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.773 2.046 2.308 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.844 -1.442 -3.553 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.657 -2.089 -3.384 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.469 -2.059 -4.591 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.521 -0.195 -3.995 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.990 -2.724 -0.912 0.00 0.00 +0.116 C BRANCH 33 35 ATOM 34 C LIG 1 7.065 -4.873 -0.862 0.00 0.00 +0.101 C ATOM 35 N LIG 1 5.791 -4.171 -0.929 0.00 0.00 -0.315 NA ATOM 36 H LIG 1 5.221 -4.435 -0.126 0.00 0.00 +0.122 HD ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 7