REMARK Name = BDB035048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.086 -0.473 2.372 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.461 -1.267 2.699 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.344 0.177 1.223 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.585 -0.088 0.586 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.587 0.770 -0.496 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.619 0.864 -1.423 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.722 0.016 -1.224 0.00 0.00 -0.019 A ATOM 8 C LIG 1 3.744 -0.873 -0.128 0.00 0.00 +0.052 A ATOM 9 O LIG 1 0.435 1.490 -0.504 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.683 -0.944 0.795 0.00 0.00 +0.135 A ATOM 11 N LIG 1 -0.350 1.117 0.574 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 2.624 -1.782 1.875 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 3.768 -2.585 2.143 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 4.884 0.064 -2.192 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 5.638 1.303 -2.064 0.00 0.00 -0.267 N ATOM 16 N LIG 1 5.455 2.300 -2.955 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 6.297 3.250 -2.543 0.00 0.00 +0.134 A ATOM 18 C LIG 1 7.029 2.863 -1.406 0.00 0.00 +0.041 A ATOM 19 C LIG 1 6.587 1.592 -1.122 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 -1.654 -0.443 2.932 0.00 0.00 +0.077 S ATOM 21 O LIG 1 -1.756 -1.464 3.957 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -2.017 0.925 3.242 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -2.444 -2.271 1.029 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -2.617 -0.985 1.547 0.00 0.00 +0.153 A ATOM 25 C LIG 1 -3.562 -0.111 0.993 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -4.317 -0.521 -0.103 0.00 0.00 +0.123 A ATOM 27 C LIG 1 -4.141 -1.803 -0.627 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -3.201 -2.674 -0.072 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 -2.055 -4.253 2.149 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -1.478 -3.100 1.531 0.00 0.00 -0.493 OA ENDBRANCH 23 30 BRANCH 26 31 ATOM 31 O LIG 1 -5.257 0.249 -0.742 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.296 1.671 -0.476 0.00 0.00 +0.173 C ATOM 33 C LIG 1 -6.245 2.473 -1.404 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -5.026 2.786 -2.288 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.142 2.532 -1.054 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 9