REMARK Name = BDB041751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.385 0.066 -0.067 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.861 -0.237 0.276 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.768 0.772 -0.482 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.729 0.379 -1.151 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.457 2.140 -0.326 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.168 2.435 0.141 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.619 3.645 0.559 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.256 3.583 0.503 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.986 2.282 0.394 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.143 1.512 0.201 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.758 -1.987 0.687 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.233 -1.251 0.018 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.336 -0.710 0.708 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.416 -0.912 2.094 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.434 -1.640 2.767 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.646 -2.176 2.069 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.931 -2.558 -0.065 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.351 -2.275 -0.245 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.145 -1.844 0.245 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.076 -0.926 0.663 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.491 -3.280 -0.931 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.656 -0.983 1.348 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.506 -1.378 0.070 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.383 -1.100 -1.132 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.596 -0.291 -1.024 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 7.397 1.132 -0.712 0.00 0.00 +0.116 C ATOM 27 C LIG 1 8.740 1.892 -0.565 0.00 0.00 +0.133 C ATOM 28 O LIG 1 9.511 1.246 0.475 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 9.928 0.020 -0.167 0.00 0.00 +0.133 C ATOM 30 C LIG 1 10.427 0.487 -1.532 0.00 0.00 +0.035 C ATOM 31 C LIG 1 9.636 1.762 -1.793 0.00 0.00 +0.035 C ATOM 32 C LIG 1 8.693 -0.912 -0.266 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -3.241 4.784 1.143 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.504 4.690 1.744 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.079 5.813 2.344 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.394 7.027 2.359 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.125 7.119 1.788 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.542 5.999 1.194 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -4.268 -1.595 -0.095 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.552 -1.737 -1.056 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.555 -2.543 0.859 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -4.343 -2.390 2.055 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.147 -3.813 0.366 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -6.060 -3.839 -0.697 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -6.608 -5.059 -1.136 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -6.235 -6.245 -0.484 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -5.338 -6.216 0.587 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.800 -5.003 1.015 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -7.599 -5.073 -2.277 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -7.960 -6.325 -2.673 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.114 -4.454 -3.389 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -8.757 -4.431 -1.965 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.285 3.098 -1.068 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -4.875 3.195 -2.534 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11