REMARK Name = BDB036100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.144 1.731 -1.676 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.146 0.884 -2.150 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.364 0.078 -3.217 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.550 0.171 -3.834 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.551 0.982 -3.490 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.318 1.750 -2.409 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.865 0.842 -1.595 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.820 -0.099 -1.813 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.073 0.769 -0.886 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.764 0.024 0.260 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.190 -0.346 -0.150 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.040 0.834 -0.422 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 2.249 2.018 -0.808 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.040 1.671 -1.671 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.260 1.440 -0.450 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.118 0.548 -1.383 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 5.423 -0.095 -0.843 0.00 0.00 +0.006 C ATOM 18 C LIG 1 6.144 0.702 0.278 0.00 0.00 -0.006 C ATOM 19 C LIG 1 7.600 0.177 0.346 0.00 0.00 +0.011 C ATOM 20 C LIG 1 7.609 -1.348 0.681 0.00 0.00 -0.019 C ATOM 21 C LIG 1 6.140 -1.833 0.851 0.00 0.00 -0.004 C ATOM 22 C LIG 1 5.463 -1.028 1.978 0.00 0.00 +0.004 C ATOM 23 C LIG 1 8.458 -1.635 1.943 0.00 0.00 +0.081 C ATOM 24 C LIG 1 9.836 -1.868 1.381 0.00 0.00 +0.134 C ATOM 25 O LIG 1 10.842 -1.975 2.070 0.00 0.00 -0.297 OA ATOM 26 C LIG 1 9.842 -1.956 -0.116 0.00 0.00 +0.075 C ATOM 27 C LIG 1 8.361 -2.146 -0.408 0.00 0.00 +0.015 C ATOM 28 C LIG 1 5.514 0.468 1.662 0.00 0.00 +0.004 C ATOM 29 C LIG 1 5.333 -1.581 -0.442 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -3.914 2.517 -0.574 0.00 0.00 -0.450 OA BRANCH 30 32 ATOM 31 C LIG 1 -5.530 2.021 1.172 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -5.000 2.869 0.192 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -5.537 4.150 0.014 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -6.618 4.568 0.789 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -7.132 3.716 1.760 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -8.155 4.128 2.517 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -6.598 2.450 1.967 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -5.619 -0.477 1.172 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -4.920 0.713 1.478 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -3.839 0.748 2.062 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -3.911 -2.245 0.676 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.969 -1.725 1.654 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -5.912 -2.841 2.095 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -6.812 -0.493 0.276 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -6.670 -1.393 -0.954 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -8.119 -0.769 1.020 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8