REMARK Name = BDB037731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.742 -1.907 -1.148 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.145 -1.015 -0.531 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.116 0.332 -0.355 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.032 0.895 0.269 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.959 -0.061 0.435 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.406 0.957 -0.783 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.488 -0.147 -0.644 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.401 -1.208 -0.008 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.055 -1.440 -1.379 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.875 -2.063 -2.064 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.228 2.313 0.657 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.376 2.684 1.348 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.465 1.865 1.792 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.587 2.774 2.224 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.126 4.190 1.989 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.784 1.814 1.083 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.603 4.087 1.731 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.389 3.170 0.367 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.845 4.442 2.950 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -1.278 4.729 3.923 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.162 -2.434 0.206 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.687 -2.572 1.644 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.499 -3.852 1.775 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.563 -3.869 0.825 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.101 -3.833 -0.523 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.318 -2.558 -0.792 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.827 0.235 -1.109 0.00 0.00 -0.302 N ATOM 28 H LIG 1 4.264 -0.439 -1.736 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.615 1.100 -0.392 0.00 0.00 +0.235 C ATOM 30 O LIG 1 4.205 1.706 0.593 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 6.000 1.291 -0.921 0.00 0.00 +0.261 C BRANCH 31 32 ATOM 32 S LIG 1 7.184 0.615 0.206 0.00 0.00 -0.025 S ATOM 33 O LIG 1 8.495 0.982 -0.302 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 6.861 -0.783 0.420 0.00 0.00 -0.174 OA ATOM 35 C LIG 1 6.956 1.487 1.740 0.00 0.00 +0.194 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 36 ATOM 36 C LIG 1 1.441 1.602 -2.163 0.00 0.00 -0.001 C ATOM 37 C LIG 1 0.850 0.958 -3.396 0.00 0.00 +0.004 C ATOM 38 C LIG 1 0.227 2.205 -2.832 0.00 0.00 +0.004 C ENDBRANCH 6 36 BRANCH 1 40 ATOM 39 C LIG 1 0.904 -4.359 -0.857 0.00 0.00 +0.025 C ATOM 40 C LIG 1 0.408 -3.206 -1.718 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 8