REMARK Name = BDB044423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.225 -1.495 -0.244 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.174 -0.480 -0.339 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.244 -2.074 0.467 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.297 -3.284 0.689 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.057 -2.229 -0.700 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.368 -3.101 -1.909 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 2.296 -1.699 -1.202 0.00 0.00 -0.308 N ATOM 8 H LIG 1 2.474 -2.581 -0.732 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.020 -1.189 -1.058 0.00 0.00 +0.233 C ATOM 10 O LIG 1 0.744 0.000 -1.221 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.465 -0.827 -1.369 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 3.700 -0.015 -0.061 0.00 0.00 +0.135 C BRANCH 12 13 ATOM 13 O LIG 1 4.019 -0.975 0.973 0.00 0.00 -0.390 OA ATOM 14 H LIG 1 4.930 -1.280 0.813 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.832 1.028 -0.088 0.00 0.00 +0.044 C BRANCH 15 16 ATOM 16 C LIG 1 4.331 2.414 -0.485 0.00 0.00 +0.072 C BRANCH 16 17 ATOM 17 S LIG 1 5.675 3.644 -0.606 0.00 0.00 -0.158 S BRANCH 17 18 ATOM 18 C LIG 1 6.228 3.776 1.140 0.00 0.00 +0.040 C ATOM 19 C LIG 1 7.405 4.743 1.186 0.00 0.00 +0.018 C ATOM 20 C LIG 1 5.118 4.253 2.068 0.00 0.00 +0.018 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 3.401 0.008 -2.663 0.00 0.00 +0.028 C BRANCH 21 23 ATOM 22 C LIG 1 2.991 0.164 -5.139 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.122 -0.796 -3.953 0.00 0.00 -0.015 C ATOM 24 C LIG 1 4.212 -1.829 -4.245 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 11 21 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -3.303 -1.094 0.993 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -4.552 -1.832 1.109 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.530 -2.849 1.112 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -5.762 -1.215 1.171 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -5.920 -0.005 1.177 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -6.734 -2.151 1.222 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.131 -1.762 1.292 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -8.908 -3.086 1.286 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -8.433 -1.023 2.599 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -8.554 -0.946 0.064 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -2.865 -0.509 2.346 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -1.774 0.529 2.221 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -0.453 0.226 2.581 0.00 0.00 +0.004 A ATOM 38 C LIG 1 0.557 1.176 2.425 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.255 2.440 1.917 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.058 2.754 1.564 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.067 1.803 1.715 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 17