REMARK Name = BDB036116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.138 1.779 -1.447 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.037 1.034 -1.881 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.602 1.089 -3.161 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.252 1.914 -3.991 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.289 2.696 -3.673 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.721 2.594 -2.400 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.351 0.176 -0.981 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.181 -0.593 -1.315 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.401 0.185 -0.232 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.391 -0.720 0.721 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.706 -0.061 1.133 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.541 0.187 -0.046 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.837 0.891 -1.131 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.429 1.361 -0.763 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.797 0.610 0.276 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.820 0.810 0.319 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.907 0.682 -0.780 0.00 0.00 +0.003 C ATOM 18 C LIG 1 5.202 -0.772 -1.181 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.926 -1.550 -0.085 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.247 -0.886 0.356 0.00 0.00 -0.022 C ATOM 21 C LIG 1 7.847 -1.671 1.551 0.00 0.00 +0.021 C ATOM 22 C LIG 1 9.379 -1.502 1.508 0.00 0.00 +0.024 C ATOM 23 C LIG 1 9.889 -0.435 2.476 0.00 0.00 +0.019 C ATOM 24 C LIG 1 10.085 -2.833 1.778 0.00 0.00 +0.019 C ATOM 25 C LIG 1 9.610 -1.084 0.067 0.00 0.00 +0.139 C ATOM 26 O LIG 1 10.714 -0.865 -0.417 0.00 0.00 -0.297 OA ATOM 27 C LIG 1 8.332 -1.016 -0.730 0.00 0.00 +0.081 C ATOM 28 C LIG 1 6.989 0.596 0.723 0.00 0.00 +0.007 C ATOM 29 C LIG 1 6.208 1.372 -0.344 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.548 1.638 -0.142 0.00 0.00 -0.450 OA BRANCH 30 32 ATOM 31 C LIG 1 -6.954 1.823 0.091 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -5.658 2.321 0.282 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -5.464 3.498 1.009 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -6.569 4.197 1.498 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -7.854 3.710 1.266 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -8.907 4.391 1.735 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -8.062 2.531 0.563 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -6.933 -0.650 -0.117 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -7.191 0.601 -0.690 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -7.612 0.782 -1.829 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -6.070 -1.870 -2.119 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -7.074 -1.857 -0.963 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -8.507 -2.072 -1.459 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -6.588 -0.836 1.313 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -7.700 -1.567 2.069 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -5.237 -1.527 1.498 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8