REMARK Name = BDB042953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.246 -0.929 1.422 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.959 -1.494 0.990 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.227 -0.319 0.354 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.985 -0.633 -0.559 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.665 0.532 0.044 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.826 0.397 1.253 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.342 0.569 -0.194 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.417 0.426 0.881 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.187 -2.026 0.329 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.286 -1.848 1.387 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.373 -2.643 2.476 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.378 -3.533 2.485 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.281 -3.713 1.503 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.178 -2.951 0.395 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.012 -1.303 -0.843 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.010 -0.487 -1.915 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.990 -1.438 -1.796 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.921 -2.506 -2.697 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -5.889 -2.632 -3.695 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -6.901 -1.681 -3.799 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.821 -1.803 -4.764 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.969 -0.601 -2.926 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.066 0.847 -0.115 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.036 0.705 -1.050 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.154 1.537 -1.248 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.209 2.121 0.618 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -6.026 2.408 1.546 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.486 3.300 -0.318 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -7.725 -0.739 1.692 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.973 -0.246 0.273 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 3.120 0.341 0.206 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.823 1.730 0.359 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.498 2.465 1.662 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.529 2.651 -0.835 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.581 -0.688 1.277 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.086 -1.004 1.308 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.603 -1.637 0.008 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 7.009 -2.070 0.009 0.00 0.00 -0.304 NA ATOM 39 C LIG 1 7.238 -3.207 0.899 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 7.990 -1.003 0.264 0.00 0.00 +0.103 C BRANCH 40 41 ATOM 41 C LIG 1 7.957 0.159 -0.745 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 N LIG 1 9.001 1.136 -0.482 0.00 0.00 -0.314 N ATOM 43 H LIG 1 9.197 1.370 0.483 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 9.342 2.066 -1.440 0.00 0.00 +0.210 C ATOM 45 O LIG 1 8.878 2.079 -2.575 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 10.343 3.090 -0.976 0.00 0.00 +0.109 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15