REMARK Name = BDB030385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.335 -0.550 -2.158 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.410 0.818 -2.423 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.347 1.450 -2.942 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.576 1.545 -2.175 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.584 2.843 -2.515 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.722 0.937 -1.640 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.636 -0.447 -1.354 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.463 -1.181 -1.622 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.815 -1.161 -0.789 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -4.540 -2.107 0.181 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -3.612 -2.144 0.585 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -5.943 -0.873 -1.176 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.579 -2.838 0.834 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -5.253 -4.029 1.694 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -5.936 -4.224 0.373 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -4.903 1.646 -1.328 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -5.750 1.065 -1.393 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -5.180 2.984 -0.994 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -6.481 3.480 -1.192 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -7.430 2.661 -1.671 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.827 4.799 -0.906 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -5.854 5.658 -0.409 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -6.339 7.630 0.026 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.554 5.199 -0.199 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.223 3.869 -0.490 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 -0.066 -1.319 -2.432 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 2.980 -0.306 -0.364 0.00 0.00 +0.084 A ATOM 28 C LIG 1 2.050 -0.405 -1.405 0.00 0.00 +0.149 A ATOM 29 F LIG 1 2.239 0.329 -2.513 0.00 0.00 -0.203 F ATOM 30 C LIG 1 0.935 -1.243 -1.306 0.00 0.00 -0.006 A ATOM 31 C LIG 1 0.770 -1.998 -0.135 0.00 0.00 +0.007 A ATOM 32 C LIG 1 1.700 -1.907 0.906 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.806 -1.064 0.790 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 4.151 0.511 -0.532 0.00 0.00 -0.204 N ATOM 35 H LIG 1 3.972 1.261 -1.205 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.519 -0.297 -1.094 0.00 0.00 +0.110 S ATOM 37 O LIG 1 6.497 0.706 -1.434 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 5.135 -1.321 -2.034 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 6.030 -1.089 0.291 0.00 0.00 -0.171 NA ATOM 40 H LIG 1 6.449 -1.970 -0.011 0.00 0.00 +0.150 HD BRANCH 39 42 ATOM 41 C LIG 1 6.577 -1.497 2.639 0.00 0.00 +0.029 C ATOM 42 C LIG 1 6.728 -0.499 1.487 0.00 0.00 +0.038 C ATOM 43 C LIG 1 6.405 0.967 1.895 0.00 0.00 +0.023 C ATOM 44 C LIG 1 7.904 1.167 2.195 0.00 0.00 +0.004 C ATOM 45 C LIG 1 8.197 -0.033 1.273 0.00 0.00 +0.023 C ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 10