REMARK Name = BDB037539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.627 1.280 1.837 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.503 0.161 0.998 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.551 -0.620 0.551 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.968 -1.839 0.098 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.629 -1.756 0.203 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.967 -0.208 0.707 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -4.104 0.632 1.992 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.380 -0.438 0.431 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.915 1.573 2.355 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.073 2.450 3.214 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.687 -3.064 -0.327 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.970 -4.191 -0.711 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -2.658 -5.461 -0.937 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -1.531 -6.430 -1.319 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -0.467 -5.532 -1.928 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -0.569 -4.261 -1.097 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -3.918 -3.104 -0.318 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.375 -5.966 0.254 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.927 -6.378 1.189 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.341 0.397 -0.640 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -3.802 1.606 -1.117 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.168 2.112 -2.366 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.065 1.410 -3.158 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.414 1.894 -4.357 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.611 0.212 -2.720 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -5.255 -0.291 -1.467 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 0.842 0.113 -0.044 0.00 0.00 +0.071 A ATOM 28 C LIG 1 1.932 -0.737 -0.283 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.123 -0.220 -0.792 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.223 1.132 -1.105 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.138 1.977 -0.889 0.00 0.00 +0.006 A ATOM 32 C LIG 1 0.942 1.466 -0.379 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.128 -1.109 -1.045 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 5.354 -0.805 -0.364 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 6.447 -0.448 -1.388 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 7.831 -0.360 -0.898 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 8.055 0.765 0.021 0.00 0.00 +0.085 C ATOM 38 C LIG 1 9.371 0.650 0.807 0.00 0.00 +0.027 C ATOM 39 C LIG 1 10.383 -0.164 0.008 0.00 0.00 +0.020 C ATOM 40 C LIG 1 10.959 0.558 -1.233 0.00 0.00 +0.169 C ATOM 41 O LIG 1 12.316 0.293 -0.798 0.00 0.00 -0.379 OA ATOM 42 C LIG 1 11.838 -0.099 0.512 0.00 0.00 +0.169 C ATOM 43 C LIG 1 9.877 -1.590 -0.258 0.00 0.00 +0.027 C ATOM 44 C LIG 1 8.347 -1.625 -0.378 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 45 ATOM 45 N LIG 1 -5.444 1.194 2.209 0.00 0.00 -0.299 N ATOM 46 H LIG 1 -6.153 0.552 2.538 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 -5.864 2.346 1.583 0.00 0.00 +0.245 C ATOM 48 O LIG 1 -5.129 3.118 0.985 0.00 0.00 -0.270 OA BRANCH 47 49 ATOM 49 C LIG 1 -7.325 2.611 1.623 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -7.921 3.209 0.504 0.00 0.00 +0.025 A ATOM 51 C LIG 1 -9.300 3.460 0.479 0.00 0.00 +0.056 A ATOM 52 C LIG 1 -10.072 3.105 1.597 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -9.477 2.530 2.722 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -8.104 2.284 2.737 0.00 0.00 +0.013 A BRANCH 51 55 ATOM 55 C LIG 1 -9.953 4.067 -0.739 0.00 0.00 +0.417 C ATOM 56 F LIG 1 -10.961 4.928 -0.423 0.00 0.00 -0.166 F ATOM 57 F LIG 1 -9.092 4.774 -1.522 0.00 0.00 -0.166 F ATOM 58 F LIG 1 -10.508 3.122 -1.547 0.00 0.00 -0.166 F ENDBRANCH 51 55 ENDBRANCH 47 49 ENDBRANCH 7 45 BRANCH 1 60 ATOM 59 C LIG 1 -0.410 3.443 2.207 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -0.505 1.950 2.507 0.00 0.00 +0.112 C ENDBRANCH 1 60 TORSDOF 12