REMARK Name = BDB016650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.153 0.016 -0.119 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.090 -0.601 -0.822 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.834 -0.037 -0.550 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.698 1.066 0.371 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.368 1.382 0.430 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.695 2.326 1.094 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.279 2.131 1.171 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.333 1.732 -0.187 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.743 1.346 -0.157 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.867 -0.126 -0.079 0.00 0.00 +0.137 C ATOM 11 C LIG 1 -2.696 -0.680 1.052 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -3.804 -1.345 0.535 0.00 0.00 +0.132 A ATOM 13 N LIG 1 -4.746 -1.962 1.247 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 -4.548 -1.915 2.582 0.00 0.00 +0.131 A ATOM 15 C LIG 1 -3.475 -1.283 3.212 0.00 0.00 +0.040 A ATOM 16 CL LIG 1 -5.755 -2.709 3.507 0.00 0.00 -0.062 Cl ATOM 17 N LIG 1 -3.805 -1.279 -0.843 0.00 0.00 -0.268 N ATOM 18 H LIG 1 -4.523 -1.689 -1.418 0.00 0.00 +0.156 HD ATOM 19 C LIG 1 -2.519 -0.644 2.424 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -0.413 -0.671 -0.106 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.711 -0.582 -1.325 0.00 0.00 +0.244 C ATOM 22 O LIG 1 -2.472 -0.362 -2.503 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.367 0.487 -0.756 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.777 0.501 -0.437 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.713 1.700 1.078 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.623 -0.361 -1.035 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.965 1.118 0.789 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.233 -2.069 -0.672 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.315 -3.172 0.195 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.541 -2.954 1.501 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.170 -4.479 -0.271 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.280 -5.812 0.814 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.060 -4.713 -1.623 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.144 -3.634 -2.502 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.001 -2.325 -2.032 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.534 -0.018 0.250 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.546 -0.468 -0.300 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.637 -1.494 -1.163 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.594 -1.704 -1.183 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.721 2.195 0.491 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.733 3.553 -0.152 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.243 3.727 -1.562 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.038 4.266 -0.406 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5