REMARK Name = BDB031869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.007 -0.951 0.375 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.008 -0.291 1.139 0.00 0.00 +0.041 A ATOM 3 C LIG 1 1.047 -1.206 1.232 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.243 -0.945 1.909 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.418 0.316 2.511 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.363 1.241 2.436 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.611 -2.305 0.549 0.00 0.00 -0.275 N ATOM 8 H LIG 1 1.108 -3.175 0.402 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.165 0.963 1.759 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.618 -2.182 0.027 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.696 0.640 3.250 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.039 0.710 2.550 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.284 0.478 1.086 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.507 -0.196 0.959 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.046 -0.568 -0.255 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.322 -0.243 -1.406 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.095 0.441 -1.317 0.00 0.00 +0.120 A ATOM 18 N LIG 1 7.061 -0.400 2.224 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.946 -0.845 2.413 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.580 0.806 -0.064 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.259 0.122 3.222 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.470 0.118 4.423 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.395 1.970 3.052 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.310 0.811 -2.376 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.759 0.447 -3.675 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.183 -0.346 0.083 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -2.329 0.601 0.425 0.00 0.00 +0.154 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.421 0.096 -0.781 0.00 0.00 +0.238 A ATOM 29 C LIG 1 -3.316 -0.772 -0.645 0.00 0.00 +0.095 A ATOM 30 C LIG 1 -3.432 -2.024 -1.255 0.00 0.00 +0.032 A ATOM 31 C LIG 1 -4.590 -2.365 -1.952 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -5.600 -1.421 -2.015 0.00 0.00 +0.180 A ATOM 33 N LIG 1 -5.565 -0.196 -1.439 0.00 0.00 -0.193 NA BRANCH 32 34 ATOM 34 S LIG 1 -7.121 -1.802 -2.852 0.00 0.00 +0.011 S ATOM 35 O LIG 1 -7.476 -3.166 -2.497 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 -6.962 -1.414 -4.241 0.00 0.00 -0.168 OA ATOM 37 C LIG 1 -8.330 -0.736 -2.113 0.00 0.00 +0.202 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -4.293 1.331 -0.158 0.00 0.00 -0.475 OA BRANCH 38 40 ATOM 39 C LIG 1 -6.470 2.047 0.644 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -5.370 2.241 -0.387 0.00 0.00 +0.227 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7