REMARK Name = BDB034562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.379 -0.114 -0.281 0.00 0.00 +0.165 C ATOM 2 N LIG 1 -2.401 -1.166 -0.467 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -3.727 -0.613 -0.253 0.00 0.00 +0.152 C ATOM 4 C LIG 1 -3.564 0.873 -0.594 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -2.178 1.175 -0.038 0.00 0.00 +0.078 C ENDROOT BRANCH 1 7 ATOM 6 O LIG 1 -1.040 -0.675 2.048 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.508 -0.399 0.967 0.00 0.00 +0.236 C ATOM 8 N LIG 1 0.870 -0.275 0.851 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.703 -0.459 2.042 0.00 0.00 +0.127 C ATOM 10 C LIG 1 2.952 0.442 2.045 0.00 0.00 +0.127 C ATOM 11 N LIG 1 3.668 0.403 0.765 0.00 0.00 -0.297 N ATOM 12 C LIG 1 3.104 -0.396 -0.318 0.00 0.00 +0.127 C ATOM 13 C LIG 1 1.586 -0.158 -0.424 0.00 0.00 +0.127 C BRANCH 11 14 ATOM 14 C LIG 1 5.034 0.590 0.797 0.00 0.00 +0.218 A ATOM 15 N LIG 1 5.773 0.190 -0.251 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 7.105 0.402 -0.206 0.00 0.00 +0.128 A ATOM 17 C LIG 1 7.744 0.998 0.850 0.00 0.00 +0.091 A ATOM 18 C LIG 1 6.917 1.385 1.872 0.00 0.00 +0.128 A ATOM 19 N LIG 1 5.582 1.191 1.867 0.00 0.00 -0.222 NA BRANCH 17 20 ATOM 20 C LIG 1 9.205 1.244 0.865 0.00 0.00 +0.420 C ATOM 21 F LIG 1 9.911 0.311 0.169 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.536 2.445 0.318 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.734 1.247 2.120 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 -2.070 -2.499 -0.596 0.00 0.00 +0.143 A ATOM 25 N LIG 1 -0.838 -2.808 -0.918 0.00 0.00 -0.156 NA ATOM 26 N LIG 1 -0.513 -4.122 -1.052 0.00 0.00 -0.241 N ATOM 27 H LIG 1 0.448 -4.331 -1.298 0.00 0.00 +0.192 HD ATOM 28 C LIG 1 -1.361 -5.185 -0.884 0.00 0.00 +0.277 A ATOM 29 O LIG 1 -0.983 -6.340 -1.032 0.00 0.00 -0.266 OA ATOM 30 C LIG 1 -2.740 -4.846 -0.521 0.00 0.00 +0.124 A ATOM 31 C LIG 1 -3.089 -3.561 -0.383 0.00 0.00 +0.063 A BRANCH 30 32 ATOM 32 C LIG 1 -3.641 -5.999 -0.330 0.00 0.00 +0.423 C ATOM 33 F LIG 1 -4.900 -5.593 0.008 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.789 -6.745 -1.454 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.242 -6.828 0.667 0.00 0.00 -0.166 F ENDBRANCH 30 32 ENDBRANCH 2 24 BRANCH 4 36 ATOM 36 O LIG 1 -4.584 1.623 0.054 0.00 0.00 -0.487 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.803 2.913 -0.339 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -5.779 3.585 0.404 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -6.109 4.910 0.116 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -5.464 5.575 -0.923 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.491 4.913 -1.669 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.161 3.585 -1.380 0.00 0.00 +0.045 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 7