REMARK Name = BDB033181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.818 0.564 2.200 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.463 0.828 2.590 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.004 0.334 1.200 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.095 1.305 0.448 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.270 1.380 1.146 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.596 0.166 1.903 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.128 -1.048 1.254 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.409 -1.085 1.194 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.493 0.403 0.811 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.004 -0.513 2.413 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.755 -0.190 2.938 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.427 -0.550 4.200 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.325 -1.266 4.893 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.534 -1.655 4.460 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.840 -1.270 3.209 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.426 -0.165 1.162 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.008 1.537 -0.382 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.874 1.123 0.954 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.223 2.020 1.974 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.686 3.300 1.653 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.794 3.689 0.320 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.233 4.920 0.026 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.449 2.824 -0.706 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.598 -0.148 -2.095 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.620 0.647 -1.488 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.442 0.686 -1.838 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.998 -0.260 -1.621 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.019 -0.133 -2.754 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.210 -1.549 -0.824 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.012 -0.269 -4.503 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.144 -1.018 -3.184 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 2.977 0.144 2.396 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.140 -0.070 1.394 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.335 0.431 2.011 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.438 0.506 1.101 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.685 -0.812 0.342 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.817 -1.936 0.902 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.341 -1.543 1.005 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 6.394 -0.632 -1.094 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 5.443 -0.440 -1.403 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 7.357 -1.390 -2.242 0.00 0.00 +0.059 S ATOM 42 O LIG 1 6.654 -1.265 -3.503 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 7.731 -2.685 -1.724 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 8.770 -0.296 -2.311 0.00 0.00 +0.108 A ATOM 45 C LIG 1 10.039 -0.619 -1.788 0.00 0.00 -0.024 A ATOM 46 C LIG 1 10.369 -1.923 -1.119 0.00 0.00 +0.046 C ATOM 47 C LIG 1 11.068 0.333 -1.915 0.00 0.00 +0.005 A ATOM 48 C LIG 1 10.850 1.559 -2.548 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.597 1.860 -3.075 0.00 0.00 +0.002 A ATOM 50 C LIG 1 8.561 0.936 -2.959 0.00 0.00 +0.029 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11