REMARK Name = BDB008097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.579 -1.955 -0.657 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.453 -1.310 -1.337 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.664 -0.461 -0.337 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.194 -1.289 0.879 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.394 -2.040 1.497 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.211 -2.819 0.459 0.00 0.00 +0.108 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.083 0.266 -0.347 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.747 -0.757 0.515 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -4.621 -1.500 0.436 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -3.722 -1.179 -0.506 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -3.910 -0.131 -1.320 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -5.058 0.573 -1.212 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -7.874 4.109 0.197 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -8.582 3.139 -0.765 0.00 0.00 +0.059 C ATOM 15 N LIG 1 -7.616 2.095 -1.282 0.00 0.00 -0.282 NA ATOM 16 C LIG 1 -7.327 1.103 -0.196 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -8.629 0.448 0.174 0.00 0.00 +0.042 A ATOM 18 N LIG 1 -8.906 -0.869 0.426 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -8.259 -1.645 0.377 0.00 0.00 +0.166 HD ATOM 20 C LIG 1 -10.241 -1.019 0.743 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.841 0.238 0.638 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -12.224 0.350 0.879 0.00 0.00 +0.010 A ATOM 23 C LIG 1 -12.953 -0.792 1.232 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -12.327 -2.032 1.337 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -10.958 -2.171 1.089 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -9.822 1.148 0.254 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -9.913 2.596 -0.127 0.00 0.00 +0.056 C BRANCH 15 28 ATOM 28 C LIG 1 -8.208 1.518 -2.539 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -7.496 0.407 -3.322 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -8.277 0.050 -4.378 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -6.341 0.879 -3.854 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 32 ATOM 32 C LIG 1 0.957 -2.268 0.532 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 2.107 -1.608 -0.097 0.00 0.00 -0.299 NA ATOM 34 C LIG 1 2.794 -0.659 0.805 0.00 0.00 +0.110 C ATOM 35 C LIG 1 4.207 -0.278 0.308 0.00 0.00 +0.125 C ATOM 36 N LIG 1 5.069 -1.477 0.293 0.00 0.00 -0.318 N ATOM 37 C LIG 1 6.437 -1.230 0.262 0.00 0.00 +0.073 A ATOM 38 C LIG 1 6.927 0.091 0.457 0.00 0.00 +0.147 A ATOM 39 O LIG 1 6.124 1.174 0.730 0.00 0.00 -0.488 OA ATOM 40 C LIG 1 8.281 0.350 0.358 0.00 0.00 +0.025 A ATOM 41 C LIG 1 9.013 1.638 0.497 0.00 0.00 +0.148 C ATOM 42 N LIG 1 10.394 1.242 0.265 0.00 0.00 -0.281 N ATOM 43 C LIG 1 10.523 -0.118 0.049 0.00 0.00 +0.248 C ATOM 44 O LIG 1 11.539 -0.757 -0.139 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 9.171 -0.685 0.106 0.00 0.00 +0.045 A ATOM 46 C LIG 1 8.761 -1.992 -0.040 0.00 0.00 +0.015 A ATOM 47 C LIG 1 7.387 -2.256 0.047 0.00 0.00 +0.027 A ATOM 48 C LIG 1 4.430 -2.755 -0.038 0.00 0.00 +0.121 C ATOM 49 C LIG 1 4.837 0.774 1.223 0.00 0.00 +0.252 C ATOM 50 C LIG 1 3.051 -2.558 -0.722 0.00 0.00 +0.103 C BRANCH 42 51 ATOM 51 C LIG 1 11.478 2.216 0.271 0.00 0.00 +0.163 C ATOM 52 C LIG 1 12.522 1.861 1.330 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.269 1.867 2.535 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.761 1.479 0.876 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.428 1.224 1.591 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.165 1.259 -0.415 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.304 0.868 -0.659 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.152 1.501 -1.507 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.092 2.506 -1.096 0.00 0.00 +0.041 C ENDBRANCH 42 51 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 7