REMARK Name = BDB039846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.864 -2.134 1.530 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.347 -1.332 1.885 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.601 -2.567 0.228 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.290 -3.389 -0.357 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.550 -1.908 -0.346 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.224 -0.967 0.392 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.238 -0.496 -0.387 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.230 -1.125 -1.620 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.212 -0.762 -2.548 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.150 0.226 -2.183 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.147 0.879 -0.931 0.00 0.00 +0.033 A ATOM 12 C LIG 1 3.159 0.483 -0.008 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.143 -2.034 -1.589 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 5.112 1.845 -0.608 0.00 0.00 -0.336 N ATOM 15 C LIG 1 4.956 2.631 0.615 0.00 0.00 +0.129 C ATOM 16 C LIG 1 5.845 2.502 -1.690 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 -2.232 -2.503 2.380 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -2.276 -3.935 2.580 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -2.267 -1.608 3.522 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 -3.775 -0.684 1.024 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -3.551 -2.032 1.313 0.00 0.00 +0.149 A ATOM 22 C LIG 1 -4.375 -3.025 0.769 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -5.402 -2.646 -0.077 0.00 0.00 +0.038 A ATOM 24 BR LIG 1 -6.541 -3.930 -0.852 0.00 0.00 -0.049 Br ATOM 25 C LIG 1 -5.564 -1.300 -0.342 0.00 0.00 +0.128 A ATOM 26 N LIG 1 -4.776 -0.328 0.185 0.00 0.00 -0.237 NA BRANCH 20 27 ATOM 27 N LIG 1 -2.937 0.319 1.537 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -2.886 0.209 2.555 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.255 1.702 1.178 0.00 0.00 +0.103 C BRANCH 29 31 ATOM 30 C LIG 1 -1.177 2.019 -0.252 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -2.697 2.077 -0.197 0.00 0.00 +0.015 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 7