REMARK Name = BDB038820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.909 -2.043 -0.655 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -1.093 -0.910 -0.473 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.664 0.274 -0.006 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -3.037 0.350 0.258 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -3.885 -0.750 0.051 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -3.292 -1.945 -0.393 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.924 -4.344 -0.253 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.362 -3.328 -1.131 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -1.278 -3.548 -2.522 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.771 -4.740 -3.041 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.337 -5.736 -2.175 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.415 -5.532 -0.801 0.00 0.00 +0.127 A ATOM 13 F LIG 1 0.015 -6.509 0.012 0.00 0.00 -0.205 F BRANCH 7 15 ATOM 14 C LIG 1 0.400 -3.752 1.805 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -0.946 -4.199 1.251 0.00 0.00 +0.035 C ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 16 ATOM 16 C LIG 1 -5.391 -0.654 0.363 0.00 0.00 +0.068 C ATOM 17 C LIG 1 -5.583 -1.040 1.842 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -6.250 -1.623 -0.484 0.00 0.00 +0.025 C BRANCH 16 19 ATOM 19 C LIG 1 -5.932 0.760 0.015 0.00 0.00 +0.242 C ATOM 20 N LIG 1 -6.298 1.600 1.084 0.00 0.00 -0.189 N ATOM 21 H LIG 1 -6.271 1.298 2.052 0.00 0.00 +0.176 HD ATOM 22 O LIG 1 -6.039 1.146 -1.144 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 S LIG 1 -6.405 3.252 0.966 0.00 0.00 +0.048 S ATOM 24 O LIG 1 -5.186 3.726 0.350 0.00 0.00 -0.155 OA ATOM 25 O LIG 1 -6.760 3.681 2.304 0.00 0.00 -0.155 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.816 3.545 -0.130 0.00 0.00 +0.145 C ATOM 27 C LIG 1 -8.075 5.047 -0.235 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -9.064 2.814 0.352 0.00 0.00 +0.033 C ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 16 19 ENDBRANCH 5 16 BRANCH 2 29 ATOM 29 O LIG 1 0.237 -1.077 -0.756 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 1.100 0.063 -0.763 0.00 0.00 +0.175 C ATOM 31 C LIG 1 1.638 0.332 0.650 0.00 0.00 +0.066 C ATOM 32 C LIG 1 3.068 -0.232 0.695 0.00 0.00 +0.077 C ATOM 33 C LIG 1 3.207 -1.055 -0.588 0.00 0.00 +0.026 C ATOM 34 C LIG 1 2.333 -0.308 -1.585 0.00 0.00 +0.046 C BRANCH 32 35 ATOM 35 N LIG 1 4.056 0.839 0.753 0.00 0.00 -0.310 N ATOM 36 H LIG 1 3.748 1.787 0.957 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.388 0.584 1.045 0.00 0.00 +0.252 C ATOM 38 O LIG 1 5.847 -0.549 1.148 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 6.223 1.862 1.140 0.00 0.00 +0.200 C ATOM 40 C LIG 1 6.642 2.345 -0.250 0.00 0.00 +0.073 C ATOM 41 C LIG 1 8.147 2.219 -0.233 0.00 0.00 +0.023 C ATOM 42 C LIG 1 8.832 0.983 -0.874 0.00 0.00 +0.022 C ATOM 43 C LIG 1 9.978 1.910 -1.333 0.00 0.00 +0.004 C ATOM 44 C LIG 1 9.022 3.107 -1.145 0.00 0.00 +0.022 C ATOM 45 N LIG 1 8.587 2.360 1.163 0.00 0.00 -0.307 NA ATOM 46 H LIG 1 9.497 1.967 1.400 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 7.525 1.676 1.927 0.00 0.00 +0.131 C ATOM 48 F LIG 1 5.488 2.867 1.721 0.00 0.00 -0.231 F ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10