REMARK Name = BDB036603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.659 -4.163 -0.169 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.628 -4.364 -1.163 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.316 -2.097 -2.072 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.895 -1.169 -1.162 0.00 0.00 +0.078 A ATOM 5 C LIG 1 4.350 -1.017 0.121 0.00 0.00 +0.076 A ATOM 6 C LIG 1 3.236 -1.794 0.428 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.641 -2.692 -0.436 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.559 -3.223 0.316 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.512 -2.690 1.540 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.566 -1.796 1.609 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.188 -2.860 -1.722 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.401 -3.053 -4.266 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.956 -2.176 -3.292 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 6.013 -0.417 -1.610 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.371 -0.824 -2.476 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.481 0.772 -1.167 0.00 0.00 +0.119 A ATOM 17 N LIG 1 7.700 1.231 -1.602 0.00 0.00 -0.264 N ATOM 18 H LIG 1 8.345 0.766 -2.227 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 8.051 2.429 -1.102 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.011 2.754 -0.333 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.006 1.764 -0.337 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.970 4.099 0.447 0.00 0.00 +0.040 C ATOM 23 C LIG 1 5.659 4.771 0.761 0.00 0.00 +0.010 C ATOM 24 C LIG 1 6.457 4.134 1.863 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 -0.742 -4.622 0.628 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.337 -5.238 1.874 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.510 -5.378 -0.344 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.616 -3.110 0.905 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.800 -2.220 -0.160 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.427 -0.982 0.044 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -2.954 -0.638 1.296 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -2.791 -1.556 2.346 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.124 -2.776 2.160 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.620 0.701 1.548 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -4.167 1.447 0.322 0.00 0.00 +0.093 C ATOM 36 N LIG 1 -5.035 2.452 0.934 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -5.792 1.745 1.969 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -4.848 0.655 2.474 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 C LIG 1 -5.875 3.243 0.035 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -6.921 2.541 -0.841 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -7.195 3.419 -1.949 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -6.234 4.485 -1.928 0.00 0.00 +0.161 C ATOM 43 C LIG 1 -5.114 4.046 -1.009 0.00 0.00 +0.049 C ENDBRANCH 36 39 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.320 -2.508 -1.415 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.398 -2.804 -2.310 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -2.106 -3.659 3.204 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -1.168 -3.261 4.207 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11