REMARK Name = BDB031151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.942 1.383 -1.382 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.977 1.729 -2.305 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.179 0.847 -3.164 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -0.797 1.730 -4.354 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.709 3.127 -3.749 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.848 3.116 -2.731 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.602 2.264 -0.821 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.038 0.345 -2.443 0.00 0.00 +0.128 A ATOM 9 N LIG 1 0.433 0.793 -1.206 0.00 0.00 -0.340 N ATOM 10 H LIG 1 -0.075 1.462 -0.644 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.571 0.120 -0.828 0.00 0.00 +0.066 A ATOM 12 C LIG 1 1.814 -0.722 -1.897 0.00 0.00 +0.139 A ATOM 13 N LIG 1 0.877 -0.567 -2.886 0.00 0.00 -0.238 NA BRANCH 11 14 ATOM 14 C LIG 1 2.248 0.300 0.454 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.986 -0.752 1.017 0.00 0.00 +0.019 A ATOM 16 C LIG 1 3.642 -0.605 2.249 0.00 0.00 -0.009 A ATOM 17 C LIG 1 3.557 0.619 2.923 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.828 1.674 2.376 0.00 0.00 +0.001 A ATOM 19 C LIG 1 2.180 1.516 1.149 0.00 0.00 +0.010 A BRANCH 16 20 ATOM 20 C LIG 1 4.408 -1.717 2.809 0.00 0.00 +0.042 A ATOM 21 C LIG 1 5.508 -2.395 2.301 0.00 0.00 +0.053 A ATOM 22 C LIG 1 6.214 -2.121 1.020 0.00 0.00 +0.067 C ATOM 23 N LIG 1 5.980 -3.429 3.097 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 5.242 -3.524 4.180 0.00 0.00 +0.156 A ATOM 25 S LIG 1 3.959 -2.402 4.322 0.00 0.00 -0.075 S ENDBRANCH 16 20 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -0.882 4.110 -4.755 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.808 4.985 -4.337 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.135 -0.100 -1.013 0.00 0.00 +0.146 C BRANCH 28 32 ATOM 29 C LIG 1 -1.471 -0.413 2.252 0.00 0.00 +0.255 A ATOM 30 N LIG 1 -0.969 -1.445 1.572 0.00 0.00 -0.040 NA ATOM 31 O LIG 1 -1.571 -1.384 0.325 0.00 0.00 -0.355 OA ATOM 32 C LIG 1 -2.415 -0.314 0.280 0.00 0.00 +0.153 A ATOM 33 C LIG 1 -2.390 0.329 1.498 0.00 0.00 +0.115 A BRANCH 29 35 ATOM 34 C LIG 1 -0.162 -1.064 4.067 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -1.099 -0.140 3.522 0.00 0.00 -0.478 OA ENDBRANCH 29 35 ENDBRANCH 28 32 BRANCH 28 36 ATOM 36 C LIG 1 -4.643 -0.452 -0.898 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -5.362 -0.217 -2.233 0.00 0.00 +0.008 C ATOM 38 C LIG 1 -4.859 -1.913 -0.476 0.00 0.00 +0.008 C ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 8