REMARK Name = BDB037533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.341 0.553 2.116 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.645 -0.776 1.789 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.879 -1.236 1.382 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.822 -2.653 1.489 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.596 -3.028 1.905 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.987 -0.320 1.010 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.843 0.996 1.801 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.164 -1.906 1.778 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.394 1.499 2.091 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.210 2.668 2.455 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.933 -3.604 1.275 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.638 -4.939 1.032 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.714 -5.916 0.872 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.986 -7.205 0.463 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -1.740 -6.694 -0.244 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.360 -5.471 0.579 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.105 -3.222 1.309 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.508 -6.137 2.098 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -5.129 -6.348 3.057 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -2.968 -0.303 -0.512 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.045 -0.882 -1.214 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.063 -0.911 -2.610 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -3.002 -0.365 -3.319 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -3.016 -0.396 -4.657 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -1.927 0.210 -2.658 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -1.907 0.238 -1.261 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.540 -2.059 1.468 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.181 -1.158 0.608 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.518 -1.351 0.245 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.214 -2.447 0.754 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.570 -3.365 1.588 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.231 -3.185 1.931 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.015 -0.398 -0.598 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 5.264 -0.639 -1.248 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 6.421 -0.022 -0.464 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 6.314 1.501 -0.303 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 6.435 2.175 -1.612 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.202 2.916 -1.910 0.00 0.00 +0.105 C BRANCH 37 39 ATOM 39 C LIG 1 7.567 3.128 -1.598 0.00 0.00 +0.108 C ATOM 40 C LIG 1 8.922 2.394 -1.602 0.00 0.00 +0.181 C ATOM 41 O LIG 1 9.361 3.158 -2.760 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.977 3.517 -3.033 0.00 0.00 +0.181 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 43 ATOM 43 N LIG 1 -3.797 2.050 1.437 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -4.724 1.987 1.833 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -3.605 2.878 0.353 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -2.588 2.901 -0.327 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -4.742 3.768 0.005 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -4.967 4.064 -1.346 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -6.029 4.901 -1.726 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -6.862 5.433 -0.729 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -6.628 5.154 0.620 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -5.567 4.325 0.989 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -6.285 5.189 -3.185 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -6.938 4.168 -3.804 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -5.143 5.392 -3.898 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -7.052 6.297 -3.387 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 0.820 0.750 4.294 0.00 0.00 +0.025 C ATOM 58 C LIG 1 0.887 0.988 2.791 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 14