REMARK Name = BDB031861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.470 -0.276 2.244 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.543 -1.303 1.977 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.318 -0.965 1.391 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.049 0.338 1.088 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.356 0.237 0.511 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.741 -1.040 0.434 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.855 1.374 1.390 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.742 -1.730 0.996 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.839 -2.736 1.066 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.095 1.049 1.963 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.977 -2.507 -1.523 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.002 -1.654 -0.413 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.647 -2.073 0.744 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.844 -1.446 2.097 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.824 -0.600 2.834 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.667 -2.463 2.856 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.875 -3.534 2.005 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.404 -4.349 2.274 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.058 -2.338 4.003 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.082 0.026 2.263 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.284 -3.323 0.757 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.301 -4.176 -0.324 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.634 -3.752 -1.475 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.470 -1.124 -2.732 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.355 -2.240 -2.713 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.028 1.329 0.083 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.618 2.244 0.224 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.395 1.482 -0.252 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.784 2.701 -0.857 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -5.111 2.863 -1.256 0.00 0.00 +0.077 A ATOM 31 C LIG 1 -6.004 1.817 -1.042 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -5.568 0.670 -0.415 0.00 0.00 +0.140 A ATOM 33 N LIG 1 -4.286 0.485 -0.037 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -7.690 1.938 -1.529 0.00 0.00 -0.004 S ATOM 35 O LIG 1 -8.486 1.316 -0.489 0.00 0.00 -0.170 OA ATOM 36 O LIG 1 -7.930 3.313 -1.927 0.00 0.00 -0.170 OA ATOM 37 C LIG 1 -7.781 0.929 -2.985 0.00 0.00 +0.200 C ENDBRANCH 31 34 BRANCH 29 38 ATOM 38 O LIG 1 -2.797 3.650 -0.994 0.00 0.00 -0.492 OA ATOM 39 C LIG 1 -3.167 4.888 -1.591 0.00 0.00 +0.277 C ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6