REMARK Name = BDB016663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.232 -0.441 0.706 0.00 0.00 +0.078 A ATOM 2 C LIG 1 5.271 0.473 0.241 0.00 0.00 +0.033 A ATOM 3 C LIG 1 4.001 0.013 0.568 0.00 0.00 +0.083 A ATOM 4 C LIG 1 3.646 -1.189 1.258 0.00 0.00 +0.185 A ATOM 5 N LIG 1 2.324 -1.287 1.407 0.00 0.00 -0.148 NA ATOM 6 N LIG 1 1.851 -0.182 0.796 0.00 0.00 -0.225 N ATOM 7 C LIG 1 0.442 0.138 0.834 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.467 -0.811 0.035 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.728 0.068 -0.142 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.690 -0.416 -1.203 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.924 -0.706 -0.616 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.999 -1.179 -1.338 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.809 -1.362 -2.708 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.578 -1.070 -3.320 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.112 -1.949 -3.670 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.889 -0.435 0.745 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.661 -0.546 1.387 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.504 -0.588 -2.565 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.184 1.424 -0.440 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.646 0.047 1.136 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.349 0.406 2.266 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.141 1.522 0.216 0.00 0.00 +0.121 C ATOM 23 C LIG 1 1.207 1.893 -0.836 0.00 0.00 +0.251 C ATOM 24 O LIG 1 2.540 1.802 -0.319 0.00 0.00 -0.474 OA ATOM 25 N LIG 1 4.590 -2.064 1.687 0.00 0.00 -0.233 NA ATOM 26 C LIG 1 2.820 0.642 0.275 0.00 0.00 +0.223 A ATOM 27 C LIG 1 5.859 -1.641 1.370 0.00 0.00 +0.128 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.709 -2.206 0.587 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.872 -3.274 -0.312 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.791 -3.031 -1.630 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.118 -4.573 0.134 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.328 -5.860 -0.990 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.201 -4.835 1.498 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.037 -3.793 2.409 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.795 -2.490 1.959 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 O LIG 1 8.458 -1.120 0.276 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.674 -0.213 0.490 0.00 0.00 +0.338 C BRANCH 37 38 ATOM 38 O LIG 1 8.042 1.081 0.592 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.360 1.694 0.923 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 19 40 ATOM 40 C LIG 1 -2.088 2.537 -0.141 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.628 3.778 -0.848 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.263 5.103 -0.503 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -0.831 4.843 -0.133 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 19 40 TORSDOF 5