REMARK Name = BDB040037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.401 -1.470 1.197 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.517 -1.275 0.160 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.428 -1.471 -1.039 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.750 -0.767 0.771 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.928 -0.393 0.149 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.966 0.095 0.953 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.777 0.191 2.354 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.576 -0.207 2.972 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.565 -0.688 2.146 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.196 -1.181 2.493 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.720 -2.337 -0.387 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.379 -1.927 -0.199 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.749 -1.893 1.056 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.503 -2.271 2.171 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.825 -2.693 2.029 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.419 -2.727 0.769 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.413 -2.324 -1.835 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.554 -2.675 -3.079 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.599 -3.555 -3.580 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.182 -3.602 -2.255 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.289 -1.081 -2.050 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.332 -1.151 -1.165 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.573 1.040 0.248 0.00 0.00 +0.151 C ATOM 24 N LIG 1 4.677 1.101 -0.877 0.00 0.00 -0.318 N ATOM 25 C LIG 1 4.539 0.201 -1.903 0.00 0.00 +0.168 A ATOM 26 N LIG 1 3.626 0.663 -2.738 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 3.150 1.852 -2.245 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 3.788 2.101 -1.127 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.374 -0.086 4.458 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.913 -1.242 5.013 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.454 0.867 4.776 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.504 0.234 5.144 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.263 0.565 0.327 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.335 2.029 0.290 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -4.559 2.577 -0.863 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -5.731 3.582 -1.079 0.00 0.00 +0.089 C ATOM 37 C LIG 1 -6.089 3.888 -2.520 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -6.582 2.469 -0.396 0.00 0.00 +0.120 C BRANCH 36 39 ATOM 39 O LIG 1 -5.629 4.828 -0.340 0.00 0.00 -0.386 OA ATOM 40 H LIG 1 -5.389 4.534 0.559 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8