REMARK Name = BDB008135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.074 0.033 -0.875 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.478 -0.398 -0.521 0.00 0.00 +0.235 C ATOM 3 N LIG 1 1.162 -0.745 -0.290 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.961 -1.176 0.605 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.819 0.434 -1.362 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.497 -1.083 0.407 0.00 0.00 +0.168 C BRANCH 6 9 ATOM 7 C LIG 1 6.288 -2.108 -1.937 0.00 0.00 +0.109 C ATOM 8 C LIG 1 5.085 -2.271 -1.048 0.00 0.00 +0.211 C ATOM 9 N LIG 1 4.771 -1.147 -0.316 0.00 0.00 -0.303 N ATOM 10 H LIG 1 5.075 -0.266 -0.719 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.447 -3.316 -0.993 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 3.603 -0.248 1.688 0.00 0.00 +0.097 C BRANCH 12 13 ATOM 13 S LIG 1 4.692 -1.030 2.922 0.00 0.00 -0.176 S ATOM 14 H LIG 1 5.718 -1.257 2.086 0.00 0.00 +0.102 HD ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -0.336 1.127 0.133 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -1.025 2.189 -0.414 0.00 0.00 -0.303 N ATOM 17 H LIG 1 -1.488 2.033 -1.303 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -0.065 1.052 1.331 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.604 3.222 0.440 0.00 0.00 +0.156 C ATOM 20 C LIG 1 -1.655 4.553 -0.298 0.00 0.00 +0.038 C BRANCH 19 21 ATOM 21 C LIG 1 -3.020 2.781 0.848 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -3.608 1.834 0.329 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -3.626 3.522 1.820 0.00 0.00 -0.328 N ATOM 24 H LIG 1 -3.091 4.102 2.454 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -4.519 3.179 2.156 0.00 0.00 +0.145 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 26 ATOM 26 C LIG 1 -1.100 -0.839 -1.345 0.00 0.00 +0.033 C BRANCH 26 27 ATOM 27 C LIG 1 -1.506 -2.028 -0.460 0.00 0.00 +0.023 C BRANCH 27 28 ATOM 28 C LIG 1 -2.135 -1.690 0.892 0.00 0.00 +0.115 C BRANCH 28 29 ATOM 29 N LIG 1 -3.351 -0.917 0.758 0.00 0.00 -0.356 N ATOM 30 H LIG 1 -3.204 0.089 0.669 0.00 0.00 +0.162 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.503 -1.334 0.195 0.00 0.00 +0.188 C ATOM 32 N LIG 1 -5.363 -0.530 -0.320 0.00 0.00 -0.269 NA ATOM 33 H LIG 1 -4.997 0.428 -0.220 0.00 0.00 +0.190 HD BRANCH 31 34 ATOM 34 N LIG 1 -4.747 -2.656 0.203 0.00 0.00 -0.370 N ATOM 35 H LIG 1 -5.700 -2.815 -0.107 0.00 0.00 +0.159 HD ATOM 36 H LIG 1 -4.599 -3.066 1.115 0.00 0.00 +0.159 HD ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14