REMARK Name = BDB033322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.424 -2.332 0.280 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.202 -2.744 -0.359 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.486 -1.622 0.437 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.840 -2.072 1.071 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.965 -1.078 0.783 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.092 -0.736 -0.633 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.823 -0.377 -1.283 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.361 -0.288 -0.315 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.720 -1.718 1.371 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.626 -2.877 1.244 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.549 -3.182 0.408 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -3.560 -4.321 -0.322 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -4.627 -5.118 -0.148 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -5.652 -4.894 0.696 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -5.658 -3.743 1.403 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.630 -1.676 1.947 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.668 -0.422 1.599 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.863 -1.256 2.387 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -6.282 -1.627 3.669 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.537 -1.224 4.129 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.358 -0.454 3.310 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.576 -0.101 3.737 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.941 -0.054 2.046 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -5.819 1.237 -0.070 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.274 -0.058 0.232 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.423 -0.944 -0.610 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.511 2.897 1.706 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.375 2.269 0.903 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.222 1.813 1.799 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -5.594 1.516 -1.509 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -4.105 1.526 -1.861 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.297 2.793 -1.980 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.885 -1.704 -1.412 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.271 -1.177 -1.852 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.109 -0.098 -2.787 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.351 0.310 -3.364 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.353 0.793 -2.303 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.518 -0.263 -1.204 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.158 -0.730 -0.687 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.653 1.043 -2.944 0.00 0.00 -0.185 NA ATOM 41 H LIG 1 8.261 0.258 -3.165 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.460 2.482 -2.675 0.00 0.00 +0.062 S ATOM 43 O LIG 1 9.704 2.393 -3.406 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 7.530 3.576 -2.827 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 8.945 2.517 -1.037 0.00 0.00 +0.142 A ATOM 46 C LIG 1 9.906 1.747 -0.413 0.00 0.00 +0.136 A ATOM 47 N LIG 1 9.915 2.162 0.884 0.00 0.00 -0.273 N ATOM 48 C LIG 1 10.778 1.694 1.942 0.00 0.00 +0.172 C ATOM 49 N LIG 1 8.993 3.109 1.151 0.00 0.00 -0.178 NA ATOM 50 C LIG 1 8.419 3.342 -0.035 0.00 0.00 +0.162 A ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11