REMARK Name = BDB027211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.219 -0.736 -0.072 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.829 -0.026 0.532 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.020 -0.704 0.844 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.143 -2.063 0.563 0.00 0.00 +0.074 A ATOM 5 N LIG 1 -1.144 -2.766 -0.011 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.006 -2.095 -0.310 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.378 -2.803 0.833 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.378 -3.959 1.627 0.00 0.00 +0.133 A ATOM 9 F LIG 1 -2.243 -4.396 2.195 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.551 -4.670 1.883 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.759 -4.233 1.343 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -5.782 -3.086 0.552 0.00 0.00 +0.042 A ATOM 13 CL LIG 1 -7.271 -2.539 -0.113 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.607 -2.375 0.297 0.00 0.00 +0.033 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.851 0.235 0.170 0.00 0.00 +0.056 C ATOM 16 C LIG 1 2.468 -0.297 0.641 0.00 0.00 +0.129 C ATOM 17 N LIG 1 1.421 -0.085 -0.388 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.864 -0.204 -1.794 0.00 0.00 +0.105 C ATOM 19 C LIG 1 3.119 -1.059 -1.935 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.293 -0.556 -1.085 0.00 0.00 +0.027 C BRANCH 15 21 ATOM 21 N LIG 1 3.784 1.677 -0.204 0.00 0.00 -0.322 NA ATOM 22 H LIG 1 3.442 2.215 0.590 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.750 1.991 -0.344 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.884 0.064 1.315 0.00 0.00 +0.182 C BRANCH 24 26 ATOM 25 C LIG 1 7.139 0.433 1.915 0.00 0.00 +0.194 C ATOM 26 O LIG 1 6.152 0.591 0.904 0.00 0.00 -0.381 OA ENDBRANCH 24 26 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 27 ATOM 27 C LIG 1 -0.738 1.456 0.799 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 N LIG 1 -1.192 2.230 -0.338 0.00 0.00 -0.310 N ATOM 29 C LIG 1 -2.485 2.586 -0.610 0.00 0.00 +0.166 A ATOM 30 C LIG 1 -2.403 3.356 -1.759 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -3.612 3.857 -2.270 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -4.763 3.545 -1.630 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.689 2.791 -0.512 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -1.094 3.471 -2.185 0.00 0.00 -0.231 NA ATOM 35 N LIG 1 -3.595 2.265 0.077 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -0.395 2.789 -1.301 0.00 0.00 +0.202 A BRANCH 31 37 ATOM 37 N LIG 1 -3.689 4.642 -3.414 0.00 0.00 -0.341 N ATOM 38 H LIG 1 -4.601 4.593 -3.847 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -2.875 4.550 -4.013 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 8