REMARK Name = BDB030366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 0.478 -0.018 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -1.330 -0.885 -0.398 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -0.176 -1.316 -1.067 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -0.035 -2.598 -1.438 0.00 0.00 -0.200 F ATOM 5 C LIG 1 0.884 -0.446 -1.330 0.00 0.00 +0.164 A ATOM 6 F LIG 1 1.964 -0.912 -1.976 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.846 0.894 -0.936 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.295 1.351 -0.267 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 -3.112 2.145 0.154 0.00 0.00 -0.190 N ATOM 10 H LIG 1 -2.578 2.742 -0.464 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -2.567 0.998 0.691 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -2.994 0.380 1.659 0.00 0.00 -0.268 OA BRANCH 9 13 ATOM 13 O LIG 1 -4.007 2.827 1.015 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 14 C LIG 1 -6.193 3.570 1.530 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -5.362 2.762 0.524 0.00 0.00 +0.087 C ATOM 16 C LIG 1 -5.474 3.423 -0.856 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -5.888 1.322 0.491 0.00 0.00 +0.043 C ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 N LIG 1 -2.453 -1.707 -0.149 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -2.912 -1.483 0.744 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.935 -2.900 -0.725 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -3.716 -3.793 0.039 0.00 0.00 +0.063 A ATOM 22 CL LIG 1 -4.108 -3.431 1.687 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -4.201 -4.988 -0.499 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -3.913 -5.308 -1.822 0.00 0.00 +0.015 A ATOM 25 I LIG 1 -4.625 -7.081 -2.638 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -3.152 -4.442 -2.603 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -2.671 -3.247 -2.056 0.00 0.00 +0.026 A ENDBRANCH 18 20 ENDBRANCH 2 18 BRANCH 7 28 ATOM 28 C LIG 1 2.022 1.804 -1.188 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 2.925 1.962 0.008 0.00 0.00 -0.003 A ATOM 30 C LIG 1 3.899 1.006 0.295 0.00 0.00 +0.168 A ATOM 31 F LIG 1 4.073 -0.031 -0.537 0.00 0.00 -0.202 F ATOM 32 C LIG 1 4.685 1.161 1.433 0.00 0.00 +0.175 A ATOM 33 N LIG 1 4.610 2.228 2.253 0.00 0.00 -0.236 NA ATOM 34 C LIG 1 3.660 3.143 1.964 0.00 0.00 +0.113 A ATOM 35 C LIG 1 2.801 3.054 0.875 0.00 0.00 +0.026 A BRANCH 32 36 ATOM 36 N LIG 1 5.737 0.297 1.827 0.00 0.00 -0.187 N ATOM 37 H LIG 1 6.093 0.635 2.720 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 5.353 -1.323 1.991 0.00 0.00 +0.111 S ATOM 39 O LIG 1 3.936 -1.454 2.231 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 6.331 -1.885 2.891 0.00 0.00 -0.138 OA BRANCH 38 41 ATOM 41 N LIG 1 5.663 -1.897 0.445 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 4.933 -1.614 -0.210 0.00 0.00 +0.150 HD BRANCH 41 43 ATOM 43 C LIG 1 7.038 -1.791 -0.040 0.00 0.00 +0.078 C ATOM 44 C LIG 1 7.469 -0.686 -0.961 0.00 0.00 +0.022 C ATOM 45 C LIG 1 7.354 -2.089 -1.480 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 11