REMARK Name = BDB002905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.752 -0.185 -1.916 0.00 0.00 +0.081 C ATOM 2 C LIG 1 0.211 -0.667 -2.957 0.00 0.00 +0.208 C ATOM 3 O LIG 1 -0.175 -0.898 -4.100 0.00 0.00 -0.285 OA ATOM 4 C LIG 1 1.622 -0.851 -2.583 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.058 -0.600 -1.284 0.00 0.00 +0.013 A ATOM 6 C LIG 1 3.409 -0.811 -0.962 0.00 0.00 +0.011 A ATOM 7 C LIG 1 4.310 -1.253 -1.933 0.00 0.00 +0.001 A ATOM 8 C LIG 1 3.870 -1.488 -3.234 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.109 -0.125 -0.238 0.00 0.00 +0.095 C ATOM 10 N LIG 1 1.574 0.047 0.958 0.00 0.00 -0.128 NA ATOM 11 C LIG 1 2.529 -1.291 -3.559 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -0.293 0.099 -0.691 0.00 0.00 +0.057 C ENDROOT BRANCH 10 13 ATOM 13 S LIG 1 0.649 0.541 2.191 0.00 0.00 +0.099 S ATOM 14 O LIG 1 -0.366 -0.465 2.433 0.00 0.00 -0.146 OA ATOM 15 O LIG 1 0.292 1.930 1.994 0.00 0.00 -0.146 OA BRANCH 13 16 ATOM 16 C LIG 1 1.739 0.521 3.602 0.00 0.00 +0.113 A ATOM 17 C LIG 1 3.115 0.709 3.427 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.959 0.684 4.539 0.00 0.00 +0.017 A ATOM 19 C LIG 1 3.424 0.494 5.822 0.00 0.00 +0.059 A ATOM 20 C LIG 1 2.049 0.284 5.987 0.00 0.00 +0.017 A ATOM 21 C LIG 1 1.202 0.298 4.875 0.00 0.00 +0.030 A BRANCH 19 22 ATOM 22 C LIG 1 4.299 0.472 7.021 0.00 0.00 +0.337 C ATOM 23 O LIG 1 4.115 -0.277 7.966 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 5.296 1.385 6.964 0.00 0.00 -0.477 OA ATOM 25 H LIG 1 5.199 2.051 6.258 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 10 13 BRANCH 1 26 ATOM 26 N LIG 1 -2.043 -0.002 -2.384 0.00 0.00 -0.311 N ATOM 27 H LIG 1 -2.104 -0.145 -3.402 0.00 0.00 +0.152 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.485 0.251 -2.386 0.00 0.00 +0.080 A ATOM 29 C LIG 1 -3.297 -0.192 -1.756 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -3.418 -0.742 -0.469 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -4.656 -0.851 0.171 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.809 -0.404 -0.458 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.726 0.150 -1.731 0.00 0.00 +0.017 A BRANCH 28 34 ATOM 34 C LIG 1 -4.519 0.863 -3.742 0.00 0.00 +0.341 C ATOM 35 O LIG 1 -5.346 1.690 -4.090 0.00 0.00 -0.245 OA BRANCH 34 37 ATOM 36 C LIG 1 -3.533 0.851 -5.861 0.00 0.00 +0.280 C ATOM 37 O LIG 1 -3.558 0.322 -4.533 0.00 0.00 -0.464 OA ENDBRANCH 34 37 ENDBRANCH 28 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8