REMARK Name = BDB042421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.151 0.463 0.001 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.133 -0.469 0.357 0.00 0.00 +0.154 A ATOM 3 F LIG 1 -0.764 -1.719 0.703 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -2.517 -0.173 0.356 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -2.959 1.120 -0.014 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.962 2.047 -0.382 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -0.596 1.733 -0.376 0.00 0.00 +0.013 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -4.282 1.551 0.012 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -5.287 0.954 0.902 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -6.459 1.947 1.085 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -7.178 2.277 -0.170 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -7.704 3.638 -0.117 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -6.313 2.067 -1.352 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -4.801 2.317 -1.135 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 18 ATOM 15 C LIG 1 4.058 -0.481 0.033 0.00 0.00 +0.033 A ATOM 16 C LIG 1 3.468 0.093 -1.090 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.099 0.396 -1.099 0.00 0.00 +0.010 A ATOM 18 C LIG 1 1.284 0.133 0.013 0.00 0.00 -0.015 A ATOM 19 C LIG 1 1.890 -0.447 1.137 0.00 0.00 +0.010 A ATOM 20 C LIG 1 3.257 -0.750 1.147 0.00 0.00 +0.024 A BRANCH 15 22 ATOM 21 C LIG 1 6.411 -0.639 -0.827 0.00 0.00 +0.234 C ATOM 22 N LIG 1 5.423 -0.816 0.126 0.00 0.00 -0.284 N ATOM 23 H LIG 1 5.722 -1.236 0.994 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 6.261 -0.129 -1.934 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 7.818 -1.108 -0.368 0.00 0.00 +0.141 C BRANCH 25 27 ATOM 26 C LIG 1 8.271 0.924 1.158 0.00 0.00 +0.009 C ATOM 27 C LIG 1 8.723 0.109 -0.059 0.00 0.00 +0.009 C ATOM 28 C LIG 1 10.185 -0.314 0.117 0.00 0.00 +0.009 C ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 N LIG 1 7.766 -2.089 0.737 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 7.554 -1.659 1.631 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 7.100 -2.830 0.526 0.00 0.00 +0.119 HD ENDBRANCH 25 29 ENDBRANCH 21 25 ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 4 32 ATOM 32 N LIG 1 -3.412 -1.262 0.592 0.00 0.00 -0.294 N ATOM 33 H LIG 1 -2.957 -1.957 1.182 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.015 -1.994 -0.481 0.00 0.00 +0.149 A ATOM 35 C LIG 1 -4.570 -3.239 -0.169 0.00 0.00 +0.103 A ATOM 36 C LIG 1 -5.148 -3.880 -1.258 0.00 0.00 +0.155 A ATOM 37 CL LIG 1 -5.787 -5.476 -1.108 0.00 0.00 -0.060 Cl ATOM 38 N LIG 1 -5.263 -3.378 -2.498 0.00 0.00 -0.222 NA ATOM 39 C LIG 1 -4.729 -2.166 -2.655 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -4.105 -1.450 -1.712 0.00 0.00 -0.219 NA BRANCH 35 41 ATOM 41 N LIG 1 -4.297 -3.881 1.074 0.00 0.00 -0.353 N ATOM 42 H LIG 1 -4.996 -4.606 1.251 0.00 0.00 +0.143 HD ATOM 43 H LIG 1 -3.385 -4.340 1.032 0.00 0.00 +0.143 HD ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 9