REMARK Name = BDB018000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.206 0.690 -0.688 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.326 -0.388 -0.509 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.668 -1.529 -0.203 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.133 -0.108 -0.876 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.103 -1.109 -0.220 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.384 -0.282 -0.009 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.440 -0.923 0.879 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.673 -0.940 0.222 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.820 -1.464 0.783 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.708 -2.019 2.057 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.475 -2.052 2.726 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.100 -2.694 2.812 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.551 -0.425 -1.056 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.284 -0.379 -1.747 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.329 -1.510 2.133 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.884 1.087 0.367 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.236 -0.083 -1.340 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.849 0.311 -2.431 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.669 1.278 -0.475 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.435 2.237 -0.048 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.650 2.018 -0.941 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.278 -2.451 -0.915 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.332 -3.622 -0.138 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.222 -3.527 1.197 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.504 -4.877 -0.723 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.581 -6.295 0.252 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.624 -4.991 -2.104 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.572 -3.844 -2.895 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.400 -2.586 -2.307 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 34 ATOM 30 C LIG 1 6.471 0.270 -0.594 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.877 1.272 -1.361 0.00 0.00 +0.055 A ATOM 32 C LIG 1 4.486 1.396 -1.386 0.00 0.00 +0.145 A ATOM 33 F LIG 1 3.978 2.346 -2.188 0.00 0.00 -0.204 F ATOM 34 C LIG 1 3.639 0.539 -0.657 0.00 0.00 +0.072 A ATOM 35 C LIG 1 4.258 -0.464 0.102 0.00 0.00 +0.027 A ATOM 36 C LIG 1 5.654 -0.598 0.136 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 37 C LIG 1 7.945 0.084 -0.522 0.00 0.00 +0.339 C ATOM 38 O LIG 1 8.484 -0.772 0.161 0.00 0.00 -0.245 OA BRANCH 37 40 ATOM 39 C LIG 1 10.002 0.871 -1.296 0.00 0.00 +0.280 C ATOM 40 O LIG 1 8.578 0.988 -1.310 0.00 0.00 -0.464 OA ENDBRANCH 37 40 ENDBRANCH 30 37 ENDBRANCH 1 34 BRANCH 16 41 ATOM 41 C LIG 1 -1.721 1.339 1.797 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.818 2.815 2.094 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -3.082 3.625 1.863 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -4.338 3.030 1.322 0.00 0.00 +0.008 C ATOM 45 C LIG 1 -2.643 3.304 3.266 0.00 0.00 +0.008 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 6