REMARK Name = BDB027390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.287 0.443 -0.302 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.259 -0.417 0.667 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.247 -1.721 0.671 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.207 -2.203 -0.159 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 1.728 -1.352 -1.065 0.00 0.00 +0.073 A ATOM 6 C LIG 1 1.283 -0.039 -1.174 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.779 -1.912 -1.947 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.850 -1.168 -2.305 0.00 0.00 +0.102 A ATOM 9 N LIG 1 4.835 -1.718 -3.121 0.00 0.00 -0.306 N ATOM 10 C LIG 1 4.804 -3.019 -3.608 0.00 0.00 +0.138 A ATOM 11 N LIG 1 5.851 -3.276 -4.364 0.00 0.00 -0.236 NA ATOM 12 C LIG 1 6.589 -2.119 -4.364 0.00 0.00 +0.131 A ATOM 13 C LIG 1 3.699 -3.823 -3.220 0.00 0.00 +0.047 A ATOM 14 C LIG 1 5.984 -1.145 -3.604 0.00 0.00 +0.112 A ATOM 15 C LIG 1 2.742 -3.302 -2.429 0.00 0.00 +0.015 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 -1.240 0.038 1.552 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -2.621 0.071 1.004 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.503 -1.168 1.386 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -3.409 -1.363 2.917 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -1.964 -1.495 3.398 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.112 -0.302 2.975 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.926 -0.899 0.859 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -5.030 -0.762 -0.491 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -6.257 -0.550 -1.011 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -6.286 -0.374 -2.716 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -7.416 -0.469 -0.267 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -7.307 -0.620 1.109 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -6.053 -0.841 1.681 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -2.991 -2.411 0.748 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -2.979 -2.243 -0.262 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -3.676 -3.154 0.878 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 -0.091 1.902 -0.392 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 3.598 4.804 0.802 0.00 0.00 +0.147 A ATOM 34 C LIG 1 2.430 4.051 1.010 0.00 0.00 +0.147 A ATOM 35 N LIG 1 1.641 3.842 2.124 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 0.681 3.043 1.708 0.00 0.00 +0.202 A ATOM 37 N LIG 1 0.818 2.724 0.382 0.00 0.00 -0.310 N ATOM 38 C LIG 1 1.936 3.358 -0.085 0.00 0.00 +0.166 A ATOM 39 N LIG 1 2.451 3.322 -1.326 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 3.568 4.074 -1.400 0.00 0.00 +0.225 A ATOM 41 N LIG 1 4.168 4.789 -0.424 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 4.211 5.550 1.802 0.00 0.00 -0.341 N ATOM 43 H LIG 1 3.950 5.255 2.736 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 5.191 5.707 1.613 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7