REMARK Name = BDB041842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.582 -0.361 2.008 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.738 0.115 0.548 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.190 -0.178 0.086 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.882 0.724 -0.399 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.634 -1.513 0.215 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.958 -2.288 1.178 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.087 -3.640 1.500 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.594 -3.876 2.750 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.889 -2.783 3.046 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.052 -1.772 2.086 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.234 -0.735 2.336 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.072 -0.822 1.831 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.169 -0.331 2.558 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.932 0.221 3.829 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.363 0.304 4.342 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.442 -0.161 3.594 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.400 -1.184 1.495 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.911 0.655 0.872 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.818 -0.128 0.606 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.179 0.147 -0.132 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.686 0.462 1.802 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 3.182 3.671 -1.465 0.00 0.00 +0.035 C ATOM 23 C LIG 1 3.117 2.532 -0.498 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.148 1.749 -0.119 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.591 1.929 -0.527 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.882 1.449 -1.892 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 7.239 1.844 -2.329 0.00 0.00 +0.113 C ATOM 28 C LIG 1 8.279 0.722 -2.187 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.954 -0.448 -2.950 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 6.542 -0.615 -3.143 0.00 0.00 +0.175 C ATOM 31 C LIG 1 5.712 -0.019 -1.996 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.506 -4.740 0.703 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.453 -4.679 -0.694 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.846 -5.780 -1.459 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.276 -6.949 -0.833 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.300 -7.027 0.558 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.906 -5.931 1.327 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.487 1.550 0.385 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.316 2.131 0.326 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.336 2.013 -0.229 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -0.415 1.261 -0.543 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -1.320 3.469 -0.496 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -0.392 4.026 -1.298 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -0.688 5.350 -1.322 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -1.777 5.655 -0.542 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -2.204 4.469 0.004 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 0.094 6.320 -2.106 0.00 0.00 +0.506 C ATOM 48 F LIG 1 1.095 5.755 -2.829 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -0.699 6.994 -2.983 0.00 0.00 -0.149 F ATOM 50 F LIG 1 0.664 7.256 -1.299 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -6.002 -1.804 -0.235 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.174 -1.736 -1.748 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11