REMARK Name = BDB033016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.550 0.180 0.718 0.00 0.00 +0.123 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.418 -0.588 1.591 0.00 0.00 -0.314 N ATOM 3 H LIG 1 -1.203 -0.619 2.583 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.438 -1.363 1.084 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -2.683 -1.446 -0.116 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.228 -2.120 2.123 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 -4.286 -1.314 2.870 0.00 0.00 +0.183 C ATOM 8 C LIG 1 -3.791 -0.126 3.619 0.00 0.00 +0.163 A ATOM 9 N LIG 1 -3.730 1.173 3.138 0.00 0.00 -0.275 N ATOM 10 C LIG 1 -3.195 1.889 4.208 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -2.866 1.062 5.178 0.00 0.00 -0.134 NA ATOM 12 C LIG 1 -3.065 3.363 4.314 0.00 0.00 +0.088 C ATOM 13 C LIG 1 -4.046 1.562 1.832 0.00 0.00 +0.097 A ATOM 14 S LIG 1 -3.307 2.933 1.172 0.00 0.00 -0.075 S ATOM 15 C LIG 1 -3.878 2.583 -0.390 0.00 0.00 -0.008 A ATOM 16 C LIG 1 -4.665 1.442 -0.409 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -5.225 0.852 -1.670 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -3.483 3.459 -1.534 0.00 0.00 +0.052 C ATOM 19 C LIG 1 -4.858 0.896 0.933 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -5.779 -0.185 1.289 0.00 0.00 +0.076 C ATOM 21 N LIG 1 -3.234 -0.193 4.811 0.00 0.00 -0.132 NA ATOM 22 N LIG 1 -5.515 -1.126 2.116 0.00 0.00 -0.271 NA BRANCH 20 23 ATOM 23 C LIG 1 -7.149 -0.170 0.688 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.856 1.030 0.532 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.141 1.017 -0.018 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -9.723 -0.194 -0.396 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -11.304 -0.205 -1.071 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -9.033 -1.393 -0.226 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.748 -1.383 0.322 0.00 0.00 +0.011 A ENDBRANCH 20 23 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 0.623 -0.648 0.167 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 1.432 0.171 -0.740 0.00 0.00 -0.342 N ATOM 32 H LIG 1 0.860 0.608 -1.460 0.00 0.00 +0.146 HD BRANCH 31 37 ATOM 33 C LIG 1 4.396 -0.093 -2.979 0.00 0.00 +0.047 A ATOM 34 C LIG 1 5.093 -1.162 -2.397 0.00 0.00 +0.058 A ATOM 35 C LIG 1 4.555 -1.804 -1.269 0.00 0.00 +0.017 A ATOM 36 C LIG 1 3.349 -1.379 -0.703 0.00 0.00 +0.024 A ATOM 37 C LIG 1 2.609 -0.352 -1.287 0.00 0.00 +0.029 A ATOM 38 C LIG 1 3.159 0.282 -2.415 0.00 0.00 +0.047 A BRANCH 33 41 ATOM 39 C LIG 1 7.212 0.957 -3.813 0.00 0.00 +0.109 C ATOM 40 C LIG 1 5.962 1.028 -4.639 0.00 0.00 +0.214 C ATOM 41 N LIG 1 4.760 0.637 -4.130 0.00 0.00 -0.285 N ATOM 42 H LIG 1 3.998 1.002 -4.690 0.00 0.00 +0.155 HD ATOM 43 O LIG 1 5.988 1.542 -5.761 0.00 0.00 -0.276 OA ENDBRANCH 33 41 BRANCH 34 44 ATOM 44 C LIG 1 6.232 -1.840 -3.057 0.00 0.00 +0.251 C ATOM 45 N LIG 1 7.403 -2.120 -2.392 0.00 0.00 -0.261 N ATOM 46 H LIG 1 8.072 -2.668 -2.915 0.00 0.00 +0.157 HD ATOM 47 O LIG 1 6.102 -2.214 -4.222 0.00 0.00 -0.270 OA BRANCH 45 48 ATOM 48 C LIG 1 7.829 -1.561 -1.223 0.00 0.00 +0.167 A ATOM 49 S LIG 1 9.390 -2.042 -0.742 0.00 0.00 -0.028 S ATOM 50 C LIG 1 9.254 -1.022 0.620 0.00 0.00 +0.187 A ATOM 51 C LIG 1 8.031 -0.375 0.632 0.00 0.00 +0.078 A ATOM 52 C LIG 1 7.497 0.590 1.631 0.00 0.00 +0.068 C ATOM 53 N LIG 1 7.221 -0.698 -0.452 0.00 0.00 -0.227 NA BRANCH 50 54 ATOM 54 N LIG 1 10.329 -0.919 1.562 0.00 0.00 +0.065 N ATOM 55 O LIG 1 11.287 -1.692 1.435 0.00 0.00 -0.126 OA ATOM 56 O LIG 1 10.221 -0.058 2.443 0.00 0.00 -0.126 OA ENDBRANCH 50 54 ENDBRANCH 45 48 ENDBRANCH 34 44 ENDBRANCH 31 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11