REMARK Name = BDB036696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.535 -1.840 3.067 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.477 -1.151 3.809 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.182 0.750 2.212 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.671 0.504 0.899 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.027 -0.436 0.079 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.919 -1.084 0.616 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.419 -0.868 1.885 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.299 -1.739 1.963 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.143 -2.429 0.831 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.156 -2.014 -0.014 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.057 0.073 2.714 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.562 1.873 4.291 0.00 0.00 +0.277 C ATOM 13 O LIG 1 3.884 1.707 2.915 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.836 1.205 0.486 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.946 2.061 1.033 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.700 0.950 -0.521 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.957 -0.302 -1.018 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.564 -1.182 -0.709 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.868 -0.320 -2.009 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.243 0.957 -2.096 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.564 1.789 -1.187 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.307 1.454 -3.108 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.637 0.749 -3.178 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.555 2.131 -2.600 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.988 -2.676 3.068 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.666 -2.268 4.286 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.673 -4.070 2.841 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.902 -1.984 1.721 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.025 -0.597 1.613 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -3.679 -0.018 0.513 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -4.282 -0.803 -0.474 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -4.201 -2.194 -0.313 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -3.505 -2.785 0.756 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.973 -0.238 -1.591 0.00 0.00 -0.266 N ATOM 35 C LIG 1 -5.461 1.141 -1.700 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -6.232 1.663 -0.475 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -4.348 2.124 -2.109 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -6.475 1.024 -2.856 0.00 0.00 +0.035 C ATOM 39 C LIG 1 -5.873 -0.019 -3.773 0.00 0.00 +0.098 C ATOM 40 C LIG 1 -5.149 -0.927 -2.814 0.00 0.00 +0.220 C ATOM 41 O LIG 1 -4.758 -2.040 -3.133 0.00 0.00 -0.275 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -2.451 0.237 2.542 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.455 0.856 3.353 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -3.542 -4.146 0.884 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.790 -4.790 -0.146 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10