REMARK Name = BDB005369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 -0.730 0.941 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.185 0.285 0.575 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.053 -0.231 0.804 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.482 0.152 0.722 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.098 -1.056 1.369 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.136 -2.045 1.715 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.292 -3.133 2.243 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.130 -1.461 1.348 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.440 -1.777 1.449 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.502 -1.172 1.617 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.350 -0.051 1.661 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.844 1.188 1.557 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.726 -0.184 1.876 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.739 1.209 1.925 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.291 -1.441 2.063 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.472 -2.564 2.039 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.095 -2.429 1.821 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.290 -0.417 -0.256 0.00 0.00 +0.230 A ATOM 19 C LIG 1 3.542 -0.657 0.880 0.00 0.00 +0.097 A ATOM 20 C LIG 1 4.298 -0.889 2.009 0.00 0.00 +0.131 A ATOM 21 N LIG 1 5.647 -0.829 2.043 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.259 -0.543 0.893 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.639 -0.348 -0.271 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.636 -0.487 0.903 0.00 0.00 -0.327 N ATOM 25 H LIG 1 7.999 -0.710 -0.012 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.989 -1.025 1.683 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 4.461 -0.106 -2.580 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.608 -0.234 -1.446 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -1.967 0.344 -0.708 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.594 1.544 -1.083 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.055 1.737 -2.389 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.896 0.731 -3.345 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.276 -0.469 -2.988 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -1.818 -0.662 -1.681 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.365 0.929 -4.685 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.741 1.094 -5.770 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.534 1.646 0.175 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.178 1.950 -1.279 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.951 2.699 1.120 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7