REMARK Name = BDB031977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.750 3.614 -0.822 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.175 2.701 -0.077 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.242 3.358 0.729 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.319 4.585 0.737 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.096 2.523 1.444 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -3.065 3.166 2.329 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.064 1.121 1.368 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.077 0.545 0.632 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.096 1.362 -0.063 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.030 -0.955 0.589 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.822 -1.495 -0.661 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.647 -0.872 -1.440 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.220 -1.624 1.603 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.725 -2.902 -0.878 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.577 -3.623 -0.664 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.042 -3.442 -2.054 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.014 0.366 2.066 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.610 -0.530 2.385 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.303 0.053 1.534 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.071 -0.940 2.167 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.552 -1.611 3.207 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.357 -1.263 1.743 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.909 -0.570 0.671 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.826 -1.030 0.018 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.183 0.439 0.036 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.889 0.753 0.473 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.875 0.688 -0.787 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 2.065 0.354 -0.174 0.00 0.00 +0.129 A ATOM 29 C LIG 1 2.975 -0.329 -0.988 0.00 0.00 +0.051 A ATOM 30 C LIG 1 4.224 -0.732 -0.490 0.00 0.00 -0.022 A ATOM 31 C LIG 1 4.550 -0.429 0.838 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.643 0.251 1.651 0.00 0.00 +0.004 A ATOM 33 C LIG 1 2.401 0.642 1.149 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 5.201 -1.464 -1.372 0.00 0.00 +0.220 C BRANCH 34 35 ATOM 35 S LIG 1 6.160 -0.262 -2.306 0.00 0.00 +0.031 S ATOM 36 O LIG 1 5.331 0.389 -3.295 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 7.050 0.469 -1.433 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 N LIG 1 7.175 -1.264 -3.201 0.00 0.00 -0.208 NA ATOM 39 H LIG 1 6.999 -1.125 -4.198 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 8.147 -1.084 -2.939 0.00 0.00 +0.144 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 9