REMARK Name = BDB038318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.789 -1.407 -0.065 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.741 -0.906 0.658 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -1.756 -0.647 -0.281 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -0.543 -0.104 0.193 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -0.439 0.128 1.528 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.480 -0.185 2.328 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.184 -0.987 -1.551 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -2.674 -0.708 1.985 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -3.401 -1.457 -1.377 0.00 0.00 +0.202 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 0.516 0.173 -0.678 0.00 0.00 -0.327 N ATOM 11 H LIG 1 0.165 0.197 -1.634 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 1.389 1.273 -0.305 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 2.574 0.765 0.521 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 3.536 1.905 0.868 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 4.725 1.447 1.720 0.00 0.00 +0.002 C BRANCH 15 16 ATOM 16 C LIG 1 6.008 1.170 0.929 0.00 0.00 +0.019 C BRANCH 16 17 ATOM 17 C LIG 1 5.905 -0.003 -0.046 0.00 0.00 +0.101 C BRANCH 17 18 ATOM 18 N LIG 1 7.217 -0.351 -0.588 0.00 0.00 -0.343 N ATOM 19 H LIG 1 7.854 -0.708 0.134 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 7.873 0.486 -1.489 0.00 0.00 +0.040 A ATOM 21 C LIG 1 9.260 0.507 -1.571 0.00 0.00 +0.070 A ATOM 22 C LIG 1 10.267 -0.167 -0.747 0.00 0.00 +0.256 C ATOM 23 N LIG 1 11.492 0.166 -1.260 0.00 0.00 -0.222 N ATOM 24 C LIG 1 11.375 1.068 -2.281 0.00 0.00 +0.255 C ATOM 25 O LIG 1 12.254 1.620 -2.915 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 10.013 -0.847 0.230 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 9.946 1.273 -2.501 0.00 0.00 +0.051 A ATOM 28 C LIG 1 9.298 2.063 -3.426 0.00 0.00 +0.014 A ATOM 29 C LIG 1 7.904 2.050 -3.397 0.00 0.00 +0.003 A ATOM 30 C LIG 1 7.206 1.265 -2.450 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 12.770 -0.174 -0.654 0.00 0.00 +0.171 C ATOM 32 C LIG 1 12.971 0.666 0.612 0.00 0.00 +0.240 C ATOM 33 O LIG 1 12.406 1.738 0.821 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 13.898 0.181 1.508 0.00 0.00 -0.255 N ATOM 35 H LIG 1 14.040 0.739 2.339 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 14.541 -1.031 1.482 0.00 0.00 +0.219 C ATOM 37 O LIG 1 15.298 -1.366 2.388 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 14.317 -1.890 0.259 0.00 0.00 +0.098 C ATOM 39 C LIG 1 12.935 -1.658 -0.334 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 40 ATOM 40 C LIG 1 -5.045 -1.892 0.470 0.00 0.00 +0.161 C BRANCH 40 45 ATOM 41 C LIG 1 -6.981 1.004 1.982 0.00 0.00 +0.074 A ATOM 42 N LIG 1 -7.926 1.273 1.057 0.00 0.00 -0.253 NA ATOM 43 C LIG 1 -7.915 0.532 -0.075 0.00 0.00 +0.134 A ATOM 44 C LIG 1 -7.010 -0.498 -0.363 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -6.059 -0.788 0.627 0.00 0.00 -0.003 A ATOM 46 C LIG 1 -6.050 -0.017 1.804 0.00 0.00 +0.035 A BRANCH 41 51 ATOM 47 C LIG 1 -7.102 3.436 5.533 0.00 0.00 +0.158 A ATOM 48 C LIG 1 -7.134 2.040 5.610 0.00 0.00 +0.166 A ATOM 49 F LIG 1 -7.205 1.433 6.805 0.00 0.00 -0.202 F ATOM 50 C LIG 1 -7.093 1.242 4.467 0.00 0.00 +0.055 A ATOM 51 C LIG 1 -7.018 1.827 3.194 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -6.984 3.228 3.128 0.00 0.00 +0.136 A ATOM 53 F LIG 1 -6.878 3.849 1.943 0.00 0.00 -0.205 F ATOM 54 C LIG 1 -7.025 4.028 4.275 0.00 0.00 +0.087 A BRANCH 47 56 ATOM 55 C LIG 1 -7.133 5.522 6.679 0.00 0.00 +0.277 C ATOM 56 O LIG 1 -7.146 4.101 6.726 0.00 0.00 -0.492 OA ENDBRANCH 47 56 ENDBRANCH 41 51 BRANCH 44 57 ATOM 57 N LIG 1 -7.037 -1.242 -1.566 0.00 0.00 -0.327 N ATOM 58 C LIG 1 -8.284 -2.035 -1.694 0.00 0.00 +0.129 C ATOM 59 C LIG 1 -8.072 -3.140 -2.787 0.00 0.00 +0.064 C ATOM 60 C LIG 1 -7.277 -2.539 -3.994 0.00 0.00 +0.028 C ATOM 61 C LIG 1 -7.341 -1.014 -4.036 0.00 0.00 +0.021 C ATOM 62 C LIG 1 -6.787 -0.383 -2.753 0.00 0.00 +0.105 C BRANCH 59 63 ATOM 63 N LIG 1 -7.240 -4.255 -2.247 0.00 0.00 -0.321 NA ATOM 64 H LIG 1 -7.529 -4.467 -1.290 0.00 0.00 +0.119 HD ATOM 65 H LIG 1 -6.290 -3.893 -2.127 0.00 0.00 +0.119 HD ENDBRANCH 59 63 BRANCH 59 66 ATOM 66 C LIG 1 -9.439 -3.697 -3.294 0.00 0.00 +0.202 C BRANCH 66 67 ATOM 67 C LIG 1 -10.261 -4.422 -2.224 0.00 0.00 +0.371 C ATOM 68 F LIG 1 -11.441 -4.815 -2.780 0.00 0.00 -0.206 F ATOM 69 F LIG 1 -10.586 -3.579 -1.213 0.00 0.00 -0.206 F ENDBRANCH 66 67 BRANCH 66 70 ATOM 70 O LIG 1 -10.216 -2.631 -3.880 0.00 0.00 -0.384 OA ATOM 71 H LIG 1 -11.117 -2.984 -4.018 0.00 0.00 +0.210 HD ENDBRANCH 66 70 ENDBRANCH 59 66 ENDBRANCH 44 57 ENDBRANCH 40 45 ENDBRANCH 1 40 TORSDOF 19