REMARK Name = BDB044984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.627 -0.549 -0.282 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.792 -0.268 0.613 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.017 0.350 -0.146 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.603 1.114 -1.425 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.165 1.655 -1.416 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.947 2.769 -0.383 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.204 0.481 -1.139 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.907 0.468 -1.667 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.285 -1.467 1.440 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.824 -2.614 0.820 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.267 -3.700 1.581 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.184 -3.649 2.971 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.725 -4.986 3.909 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.663 -2.521 3.606 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.216 -1.435 2.845 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.004 1.171 0.708 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.370 1.166 0.352 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.301 1.925 1.067 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.957 1.894 0.596 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.895 2.704 2.145 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.550 2.719 2.515 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.617 1.959 1.804 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.359 -1.624 0.074 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 0.925 -2.533 -1.118 0.00 0.00 -0.018 C ATOM 25 C LIG 1 -0.022 -2.542 -2.340 0.00 0.00 +0.012 C ATOM 26 C LIG 1 0.993 -4.010 -0.619 0.00 0.00 +0.012 C ATOM 27 C LIG 1 2.349 -2.192 -1.585 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 1.301 -1.383 1.274 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.145 0.157 1.533 0.00 0.00 +0.034 S ATOM 30 O LIG 1 1.229 1.243 1.276 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.761 0.061 2.843 0.00 0.00 -0.158 OA BRANCH 29 36 ATOM 32 C LIG 1 7.247 1.623 0.185 0.00 0.00 +0.105 C ATOM 33 N LIG 1 6.069 1.149 -0.542 0.00 0.00 -0.303 NA ATOM 34 C LIG 1 5.772 -0.271 -0.250 0.00 0.00 +0.101 C ATOM 35 C LIG 1 4.681 -0.487 0.818 0.00 0.00 +0.124 C ATOM 36 N LIG 1 3.389 0.147 0.407 0.00 0.00 -0.179 NA ATOM 37 C LIG 1 3.550 1.325 -0.500 0.00 0.00 +0.124 C ATOM 38 C LIG 1 4.901 2.021 -0.259 0.00 0.00 +0.101 C ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -0.804 2.189 -2.835 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.703 3.275 -3.368 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.978 4.327 -2.819 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.183 2.996 -4.601 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.689 3.801 -4.850 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10