REMARK Name = BDB013484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.530 -1.632 0.099 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.940 -2.984 0.715 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.052 -4.085 0.887 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -0.598 -4.035 0.517 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -2.585 -5.263 1.465 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -1.970 -6.457 1.758 0.00 0.00 -0.129 NA ATOM 7 N LIG 1 -2.870 -7.273 2.287 0.00 0.00 -0.065 NA ATOM 8 N LIG 1 -4.038 -6.607 2.331 0.00 0.00 -0.247 N ATOM 9 C LIG 1 -5.202 -7.266 2.859 0.00 0.00 +0.175 C ATOM 10 C LIG 1 -3.923 -5.338 1.829 0.00 0.00 +0.089 A ATOM 11 C LIG 1 -4.817 -4.285 1.657 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -4.297 -3.116 1.095 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 17 ATOM 13 C LIG 1 1.555 1.106 3.317 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.547 0.413 2.444 0.00 0.00 -0.046 A ATOM 15 C LIG 1 0.852 -0.024 1.142 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -0.143 -0.678 0.382 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -1.430 -0.917 0.885 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -1.709 -0.470 2.185 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -0.740 0.183 2.950 0.00 0.00 +0.004 A BRANCH 15 20 ATOM 20 C LIG 1 2.221 0.147 0.508 0.00 0.00 +0.144 C BRANCH 20 21 ATOM 21 N LIG 1 2.163 0.922 -0.751 0.00 0.00 -0.171 NA ATOM 22 S LIG 1 3.236 0.457 -1.977 0.00 0.00 +0.063 S ATOM 23 O LIG 1 3.002 1.272 -3.150 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 3.143 -0.989 -2.073 0.00 0.00 -0.153 OA ATOM 25 C LIG 1 4.835 0.847 -1.308 0.00 0.00 +0.126 A ATOM 26 C LIG 1 5.172 2.171 -0.974 0.00 0.00 +0.056 A ATOM 27 C LIG 1 6.483 2.391 -0.509 0.00 0.00 +0.025 A ATOM 28 C LIG 1 7.405 1.346 -0.370 0.00 0.00 +0.002 A ATOM 29 C LIG 1 7.043 0.048 -0.698 0.00 0.00 +0.002 A ATOM 30 N LIG 1 4.250 3.221 -1.073 0.00 0.00 -0.330 N ATOM 31 C LIG 1 4.757 4.559 -1.374 0.00 0.00 +0.129 C ATOM 32 C LIG 1 3.163 3.160 -0.081 0.00 0.00 +0.122 C ATOM 33 C LIG 1 5.759 -0.205 -1.170 0.00 0.00 +0.030 A ATOM 34 C LIG 1 1.943 2.382 -0.591 0.00 0.00 +0.128 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 -2.362 -1.768 -1.425 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -2.825 -0.510 -2.112 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -3.952 -0.364 -2.570 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.850 0.435 -2.115 0.00 0.00 -0.464 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.201 1.698 -2.707 0.00 0.00 +0.237 C BRANCH 39 40 ATOM 40 C LIG 1 -3.018 2.553 -1.730 0.00 0.00 +0.042 C ATOM 41 C LIG 1 -3.417 3.891 -2.332 0.00 0.00 +0.087 C ATOM 42 N LIG 1 -2.284 4.796 -2.103 0.00 0.00 -0.316 NA ATOM 43 H LIG 1 -1.686 4.807 -2.930 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -1.521 4.267 -0.966 0.00 0.00 +0.081 C ATOM 45 C LIG 1 -2.210 2.988 -0.515 0.00 0.00 +0.023 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9