REMARK Name = BDB025943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.378 -0.846 -0.699 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.827 0.398 -0.293 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.439 0.574 -0.200 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.454 -0.459 -0.536 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.108 -1.661 -0.984 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.684 -2.689 -1.328 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.488 -1.854 -1.074 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.495 -3.303 1.591 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.743 -2.596 1.041 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.463 -3.326 -0.030 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.814 -4.695 0.332 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.723 -3.280 -1.303 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.405 -1.840 -1.761 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.772 -1.013 -0.715 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.421 -1.132 0.619 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.909 -0.270 -0.433 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.813 -0.728 -1.370 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.154 -0.560 -1.297 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.646 0.096 -0.236 0.00 0.00 +0.218 A ATOM 20 N LIG 1 3.855 0.580 0.733 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.521 0.389 0.614 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.009 0.260 -0.126 0.00 0.00 -0.295 N ATOM 23 C LIG 1 6.852 -0.119 -1.257 0.00 0.00 +0.142 C ATOM 24 C LIG 1 8.353 -0.136 -0.842 0.00 0.00 +0.080 C ATOM 25 C LIG 1 9.223 -0.272 -2.097 0.00 0.00 +0.043 C ATOM 26 C LIG 1 8.646 -1.313 0.099 0.00 0.00 +0.043 C ATOM 27 O LIG 1 8.798 1.062 -0.167 0.00 0.00 -0.371 OA ATOM 28 C LIG 1 7.747 1.980 0.154 0.00 0.00 +0.179 C ATOM 29 C LIG 1 6.517 1.298 0.769 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -2.752 1.442 -0.068 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.705 1.169 -0.296 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.506 2.723 0.357 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.437 3.217 0.688 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.742 3.550 0.388 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.604 3.647 1.559 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.702 4.426 1.504 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -6.033 5.180 0.268 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -7.031 5.884 0.204 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.157 5.025 -0.778 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -5.376 5.551 -1.617 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -4.034 4.237 -0.727 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.235 2.870 2.784 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.222 1.534 2.538 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.120 3.058 3.797 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.017 3.204 3.269 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6