REMARK Name = BDB028962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.397 -0.834 -1.363 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.738 -1.853 -0.615 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.381 -1.319 0.606 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.786 -1.952 1.647 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.519 -3.202 1.395 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -1.792 -3.875 0.211 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -1.431 -5.265 0.067 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -2.708 0.013 0.594 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.419 -3.246 -0.872 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -2.651 -3.804 -1.942 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.359 0.310 -0.582 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.896 -0.476 -4.171 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -5.309 -0.397 -2.905 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -6.011 0.146 -1.894 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -4.013 -0.880 -2.680 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.311 -1.454 -3.748 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.916 -1.603 -5.004 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.208 -1.096 -5.221 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -3.206 -2.313 -6.099 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.507 -2.099 -7.271 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -2.266 -3.243 -5.750 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -1.901 -3.818 -6.500 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -2.230 -3.630 -4.817 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -7.206 1.195 -5.065 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -7.182 -0.017 -4.316 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -5.835 -1.214 -6.436 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -5.172 -1.512 -7.101 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 -2.438 0.959 1.664 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.950 1.212 1.836 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -0.345 0.315 2.696 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.917 -0.478 2.992 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.396 2.147 1.264 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.011 0.254 3.100 0.00 0.00 +0.057 A ATOM 34 C LIG 1 1.382 -0.703 4.045 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.248 -1.802 4.737 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.707 -0.756 4.440 0.00 0.00 +0.134 A ATOM 37 N LIG 1 3.673 0.049 3.949 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 3.332 0.967 3.020 0.00 0.00 +0.123 A ATOM 39 C LIG 1 2.004 1.089 2.588 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 4.327 1.761 2.438 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.736 1.353 2.705 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.084 0.076 1.923 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.703 2.490 2.255 0.00 0.00 +0.106 C ATOM 44 N LIG 1 6.519 3.757 2.999 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 7.015 4.894 2.222 0.00 0.00 +0.105 C ATOM 46 C LIG 1 5.111 3.940 3.405 0.00 0.00 +0.103 C ATOM 47 C LIG 1 4.072 3.220 2.513 0.00 0.00 +0.122 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8