REMARK Name = BDB031894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.098 -0.134 -0.645 0.00 0.00 +0.154 A ATOM 2 C LIG 1 -0.014 0.586 -1.191 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -0.889 -0.388 -1.649 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -2.117 -0.096 -2.255 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.498 1.252 -2.394 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -1.607 2.245 -1.950 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.275 -1.574 -1.365 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.620 -2.508 -1.549 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.377 1.937 -1.348 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.925 -1.451 -0.787 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.816 1.611 -3.042 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -5.147 1.227 -2.428 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -5.342 0.472 -1.143 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.436 -0.388 -1.315 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.898 -1.233 -0.329 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -6.229 -1.215 0.899 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -5.133 -0.359 1.109 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -6.958 -0.228 -2.600 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -7.758 -0.714 -2.974 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -4.694 0.491 0.083 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -6.259 0.724 -3.320 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -6.476 1.101 -4.459 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -4.720 2.667 -2.439 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 -4.414 -0.255 2.269 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 -4.755 -1.143 3.326 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 2.162 0.507 -0.110 0.00 0.00 -0.280 N ATOM 27 H LIG 1 2.152 1.518 -0.062 0.00 0.00 +0.155 HD BRANCH 26 31 ATOM 28 C LIG 1 5.347 -0.908 2.162 0.00 0.00 +0.110 A ATOM 29 C LIG 1 5.384 0.402 1.694 0.00 0.00 +0.077 A ATOM 30 C LIG 1 4.303 0.877 0.950 0.00 0.00 +0.162 A ATOM 31 C LIG 1 3.211 0.012 0.701 0.00 0.00 +0.166 A ATOM 32 N LIG 1 3.187 -1.253 1.185 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 4.236 -1.686 1.915 0.00 0.00 +0.140 A BRANCH 28 34 ATOM 34 S LIG 1 6.678 -1.591 3.087 0.00 0.00 -0.002 S ATOM 35 O LIG 1 7.622 -0.520 3.350 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 6.088 -2.334 4.183 0.00 0.00 -0.169 OA BRANCH 34 38 ATOM 37 C LIG 1 8.014 -2.116 0.730 0.00 0.00 +0.028 C ATOM 38 C LIG 1 7.453 -2.755 1.983 0.00 0.00 +0.168 C ENDBRANCH 34 38 ENDBRANCH 28 34 BRANCH 30 39 ATOM 39 O LIG 1 4.199 2.147 0.433 0.00 0.00 -0.492 OA ATOM 40 C LIG 1 5.296 3.027 0.649 0.00 0.00 +0.277 C ENDBRANCH 30 39 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 7