REMARK Name = BDB019431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.335 -1.199 2.240 0.00 0.00 +0.162 C ATOM 2 N LIG 1 1.799 -1.079 2.010 0.00 0.00 -0.316 N ATOM 3 C LIG 1 2.321 -0.216 3.079 0.00 0.00 +0.137 C ATOM 4 C LIG 1 1.527 -0.692 4.311 0.00 0.00 +0.134 C ATOM 5 C LIG 1 0.259 -1.363 3.766 0.00 0.00 +0.064 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.301 -1.039 0.721 0.00 0.00 +0.034 A ATOM 7 C LIG 1 3.196 -0.054 0.284 0.00 0.00 +0.069 A ATOM 8 C LIG 1 3.686 -0.051 -1.026 0.00 0.00 +0.130 A ATOM 9 C LIG 1 3.277 -1.018 -1.942 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.411 -2.021 -1.525 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.940 -2.032 -0.208 0.00 0.00 +0.023 A BRANCH 8 12 ATOM 12 O LIG 1 4.520 0.982 -1.386 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 5.757 0.650 -1.896 0.00 0.00 +0.128 A ATOM 14 C LIG 1 6.521 -0.428 -1.438 0.00 0.00 +0.046 A ATOM 15 C LIG 1 7.783 -0.667 -1.986 0.00 0.00 +0.004 A ATOM 16 C LIG 1 8.289 0.179 -2.975 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.535 1.267 -3.415 0.00 0.00 +0.004 A ATOM 18 C LIG 1 6.272 1.505 -2.872 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 6 BRANCH 1 21 ATOM 19 N LIG 1 -0.630 0.162 0.425 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -0.240 -0.552 -0.174 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -0.420 0.081 1.784 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -0.782 0.961 2.565 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -1.295 1.281 -0.194 0.00 0.00 +0.139 C BRANCH 23 27 ATOM 24 C LIG 1 -5.484 0.376 -0.771 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -4.553 0.082 -1.776 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -3.199 0.380 -1.596 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -2.756 0.981 -0.409 0.00 0.00 -0.030 A ATOM 28 C LIG 1 -3.689 1.266 0.598 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.040 0.972 0.416 0.00 0.00 +0.009 A BRANCH 24 32 ATOM 30 C LIG 1 -7.971 2.421 -0.953 0.00 0.00 +0.067 C ATOM 31 C LIG 1 -7.995 0.936 -1.026 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -6.903 0.081 -0.957 0.00 0.00 +0.042 A ATOM 33 S LIG 1 -7.438 -1.547 -1.094 0.00 0.00 -0.075 S ATOM 34 C LIG 1 -9.051 -0.992 -1.227 0.00 0.00 +0.156 A ATOM 35 N LIG 1 -9.224 0.308 -1.177 0.00 0.00 -0.252 NA ENDBRANCH 24 32 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 4 36 ATOM 36 O LIG 1 2.281 -1.667 5.040 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.593 -2.319 4.383 0.00 0.00 +0.210 HD ENDBRANCH 4 36 TORSDOF 8