REMARK Name = BDB042932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.118 0.151 0.552 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.868 0.215 -0.214 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.428 -1.246 -0.280 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.716 -1.600 -1.268 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.647 -1.472 -0.141 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.570 -1.685 0.831 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.734 -2.020 -0.346 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.661 -1.211 0.566 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.139 1.321 1.327 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.955 1.256 0.578 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.578 2.338 -0.140 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.400 3.398 -0.109 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.558 3.482 0.574 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.933 2.423 1.316 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.476 0.251 2.148 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.822 -0.304 2.189 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.701 0.310 2.761 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.799 0.923 4.013 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -7.024 0.933 4.682 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.131 0.316 4.105 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -9.300 0.316 4.760 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.044 -0.310 2.867 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.260 -0.430 -0.246 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.721 -1.016 0.905 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -6.177 -2.119 0.921 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.806 0.948 -0.304 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.334 0.936 -0.388 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.207 1.776 -1.443 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -5.950 -1.319 -2.176 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.290 -1.258 -1.456 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.775 -2.410 -0.064 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.662 -3.836 -0.719 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.561 -4.710 -0.104 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.977 -4.629 -0.617 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.007 -1.635 -0.621 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.247 -0.273 0.057 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.588 0.334 -0.386 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 5.801 1.692 0.128 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 5.901 1.773 1.579 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 6.862 2.434 -0.577 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 8.332 2.280 -0.123 0.00 0.00 +0.086 C ATOM 42 C LIG 1 8.884 0.867 -0.295 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 43 C LIG 1 9.209 3.259 -0.905 0.00 0.00 +0.217 C ATOM 44 N LIG 1 10.443 3.486 -0.328 0.00 0.00 -0.318 N ATOM 45 H LIG 1 10.733 2.921 0.458 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 11.426 4.313 -0.980 0.00 0.00 +0.128 C ATOM 47 O LIG 1 8.863 3.786 -1.959 0.00 0.00 -0.275 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15