REMARK Name = BDB036093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.527 0.421 1.423 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.111 0.170 1.432 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.233 -0.143 -0.083 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.522 -1.392 -0.554 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.598 -1.037 -1.586 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.372 0.161 -1.254 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.511 1.348 -1.086 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.008 1.056 -1.007 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.723 -0.394 0.255 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.721 0.391 2.510 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.332 0.422 2.581 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.704 0.492 3.778 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.470 0.477 4.880 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.807 0.405 4.913 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.404 0.355 3.709 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.435 0.341 1.347 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.252 1.396 -0.610 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.652 1.516 0.654 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.325 2.795 1.125 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.576 3.919 0.331 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.147 3.769 -0.929 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.377 4.852 -1.681 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.485 2.515 -1.415 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.895 -0.412 -0.981 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.594 0.071 -1.155 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.700 -0.519 -1.755 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.245 -1.754 -1.490 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.432 -2.867 -0.824 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.167 -1.834 -3.015 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.101 -0.232 1.182 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.939 0.300 -0.233 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.304 0.003 -0.126 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.415 -1.050 -0.344 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.360 -1.185 0.880 0.00 0.00 -0.006 C ATOM 35 C LIG 1 6.258 0.060 1.029 0.00 0.00 +0.011 C ATOM 36 C LIG 1 7.152 0.248 -0.224 0.00 0.00 -0.019 C ATOM 37 C LIG 1 6.770 -0.851 -1.276 0.00 0.00 -0.004 C ATOM 38 C LIG 1 7.012 -2.259 -0.692 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.036 1.682 -0.798 0.00 0.00 +0.081 C ATOM 40 C LIG 1 8.384 1.891 -1.446 0.00 0.00 +0.134 C ATOM 41 O LIG 1 8.633 2.799 -2.228 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 9.390 0.864 -1.007 0.00 0.00 +0.075 C ATOM 43 C LIG 1 8.654 0.212 0.158 0.00 0.00 +0.015 C ATOM 44 C LIG 1 6.277 -2.403 0.647 0.00 0.00 +0.004 C ATOM 45 C LIG 1 5.261 -0.768 -1.607 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8