REMARK Name = BDB021045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.125 5.995 -1.410 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -2.794 4.651 -1.002 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.940 4.286 -1.396 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.795 3.717 -0.893 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.368 2.450 -0.512 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.149 2.268 0.279 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.822 0.830 0.474 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.641 -0.201 0.067 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.039 -1.393 0.398 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.876 -1.157 0.980 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.882 0.044 -0.639 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.735 0.202 1.043 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.410 1.438 -0.329 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -4.971 3.988 -1.116 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.428 0.854 1.614 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.728 0.648 1.079 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.824 1.322 1.657 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.110 1.137 1.126 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.291 0.298 0.031 0.00 0.00 +0.075 A ATOM 20 N LIG 1 3.264 -0.363 -0.542 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.615 2.169 2.757 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.339 2.355 3.287 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.028 -0.184 -0.011 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.251 1.700 2.719 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.599 0.073 -0.569 0.00 0.00 +0.041 A ATOM 26 C LIG 1 6.043 -0.944 -1.464 0.00 0.00 +0.069 A ATOM 27 C LIG 1 5.271 -2.083 -2.023 0.00 0.00 +0.068 C ATOM 28 N LIG 1 7.335 -0.791 -1.795 0.00 0.00 -0.176 NA ATOM 29 N LIG 1 7.711 0.311 -1.132 0.00 0.00 -0.274 N ATOM 30 C LIG 1 9.067 0.786 -1.265 0.00 0.00 +0.172 C ATOM 31 C LIG 1 6.716 0.868 -0.386 0.00 0.00 +0.118 A ENDBRANCH 19 25 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.575 -2.783 0.181 0.00 0.00 +0.056 C ATOM 33 C LIG 1 -2.845 -3.122 -1.294 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -3.872 -4.243 -1.482 0.00 0.00 +0.076 C ATOM 35 C LIG 1 -3.855 -5.225 -0.326 0.00 0.00 +0.249 C ATOM 36 F LIG 1 -4.728 -6.234 -0.566 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -2.623 -5.793 -0.255 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -4.187 -4.574 1.010 0.00 0.00 +0.076 C ATOM 39 C LIG 1 -3.764 -3.103 1.094 0.00 0.00 +0.017 C ENDBRANCH 9 32 TORSDOF 3