REMARK Name = BDB003420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.252 -1.966 -0.480 0.00 0.00 -0.285 N ATOM 2 C LIG 1 2.329 -2.098 0.398 0.00 0.00 +0.309 C ATOM 3 O LIG 1 2.157 -2.635 1.493 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 3.563 -1.600 -0.059 0.00 0.00 -0.255 N ATOM 5 C LIG 1 3.789 -1.304 -1.480 0.00 0.00 +0.117 C ATOM 6 C LIG 1 2.627 -1.614 -2.400 0.00 0.00 +0.038 C ATOM 7 C LIG 1 1.364 -1.200 -1.701 0.00 0.00 +0.111 C ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 4.665 -1.340 0.853 0.00 0.00 +0.038 A ATOM 9 C LIG 1 5.970 -1.098 0.378 0.00 0.00 +0.032 A ATOM 10 C LIG 1 7.052 -0.824 1.240 0.00 0.00 -0.013 A ATOM 11 C LIG 1 6.822 -0.776 2.617 0.00 0.00 +0.009 A ATOM 12 C LIG 1 5.543 -0.991 3.114 0.00 0.00 +0.002 A ATOM 13 C LIG 1 4.483 -1.265 2.243 0.00 0.00 +0.023 A BRANCH 10 14 ATOM 14 C LIG 1 8.397 -0.606 0.700 0.00 0.00 +0.019 A ATOM 15 C LIG 1 8.901 0.659 0.364 0.00 0.00 +0.061 A ATOM 16 CL LIG 1 7.983 2.098 0.537 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 10.206 0.803 -0.156 0.00 0.00 +0.041 A ATOM 18 C LIG 1 10.914 -0.389 -0.305 0.00 0.00 +0.140 A ATOM 19 N LIG 1 12.145 -0.103 -0.818 0.00 0.00 -0.346 N ATOM 20 H LIG 1 12.844 -0.804 -1.018 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 12.265 1.245 -1.006 0.00 0.00 +0.089 A ATOM 22 N LIG 1 10.506 -1.635 -0.013 0.00 0.00 -0.237 NA ATOM 23 C LIG 1 11.085 1.854 -0.608 0.00 0.00 -0.014 A ATOM 24 C LIG 1 9.249 -1.687 0.487 0.00 0.00 +0.123 A BRANCH 23 25 ATOM 25 C LIG 1 10.835 3.333 -0.655 0.00 0.00 +0.109 C BRANCH 25 26 ATOM 26 C LIG 1 10.061 3.776 -1.885 0.00 0.00 +0.345 C ATOM 27 F LIG 1 9.706 5.081 -1.746 0.00 0.00 -0.209 F ATOM 28 F LIG 1 10.859 3.717 -2.984 0.00 0.00 -0.209 F ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 10 14 ENDBRANCH 4 8 BRANCH 1 29 ATOM 29 C LIG 1 -0.078 -2.381 -0.028 0.00 0.00 +0.113 C BRANCH 29 33 ATOM 30 N LIG 1 -3.624 -0.603 1.115 0.00 0.00 -0.330 N ATOM 31 C LIG 1 -2.911 -1.170 2.265 0.00 0.00 +0.105 C ATOM 32 C LIG 1 -1.801 -2.099 1.782 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -0.760 -1.367 0.914 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.398 -0.187 0.162 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -2.880 -0.411 -0.132 0.00 0.00 +0.105 C BRANCH 30 43 ATOM 36 N LIG 1 -9.342 0.461 -0.291 0.00 0.00 -0.282 N ATOM 37 C LIG 1 -8.157 0.055 -0.900 0.00 0.00 +0.248 C ATOM 38 O LIG 1 -7.960 -0.213 -2.069 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 -7.135 -0.018 0.148 0.00 0.00 +0.043 A ATOM 40 C LIG 1 -7.750 0.227 1.367 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -7.003 0.203 2.524 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -5.629 -0.072 2.419 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -4.985 -0.330 1.181 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -5.783 -0.294 0.026 0.00 0.00 +0.036 A ATOM 45 C LIG 1 -9.209 0.449 1.167 0.00 0.00 +0.144 C BRANCH 36 52 ATOM 46 O LIG 1 -11.917 4.321 -1.061 0.00 0.00 -0.275 OA ATOM 47 C LIG 1 -11.608 3.135 -1.123 0.00 0.00 +0.219 C ATOM 48 N LIG 1 -12.171 2.217 -0.273 0.00 0.00 -0.255 N ATOM 49 H LIG 1 -12.851 2.583 0.379 0.00 0.00 +0.158 HD ATOM 50 C LIG 1 -11.778 0.916 -0.064 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -12.228 0.282 0.890 0.00 0.00 -0.273 OA ATOM 52 C LIG 1 -10.647 0.381 -0.959 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -10.709 1.125 -2.299 0.00 0.00 +0.041 C ATOM 54 C LIG 1 -10.561 2.623 -2.080 0.00 0.00 +0.098 C ENDBRANCH 36 52 ENDBRANCH 30 43 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 8