REMARK Name = BDB054519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.410 0.840 -0.164 0.00 0.00 +0.162 C ATOM 2 N UNK A 1 -1.831 0.625 1.218 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 -2.615 -0.463 1.543 0.00 0.00 +0.239 C ATOM 4 O UNK A 1 -3.111 -1.168 0.660 0.00 0.00 -0.273 OA ATOM 5 C UNK A 1 -1.306 1.657 2.103 0.00 0.00 +0.109 C ATOM 6 C UNK A 1 -0.343 2.458 1.239 0.00 0.00 +0.021 C ATOM 7 C UNK A 1 -0.900 2.283 -0.170 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N UNK A 1 0.150 -0.083 -1.844 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 0.032 0.816 -2.293 0.00 0.00 +0.150 HD ATOM 10 C UNK A 1 -0.298 -0.179 -0.539 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 0.152 -1.019 0.244 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C UNK A 1 1.321 -0.854 -2.269 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C UNK A 1 2.575 -0.100 -1.768 0.00 0.00 +0.234 C ATOM 14 N UNK A 1 3.648 -0.903 -1.458 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 3.657 -1.845 -1.829 0.00 0.00 +0.150 HD ATOM 16 O UNK A 1 2.603 1.125 -1.663 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 1 4.950 -0.334 -1.082 0.00 0.00 +0.186 C BRANCH 17 18 ATOM 18 C UNK A 1 5.753 -0.148 -2.366 0.00 0.00 +0.326 C ATOM 19 O UNK A 1 5.776 -0.924 -3.312 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O UNK A 1 6.492 0.976 -2.383 0.00 0.00 -0.479 OA ATOM 21 H UNK A 1 6.965 0.960 -3.237 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C UNK A 1 5.685 -1.295 -0.140 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C UNK A 1 6.957 -0.736 0.448 0.00 0.00 -0.045 A ATOM 24 C UNK A 1 8.204 -1.235 0.049 0.00 0.00 +0.004 A ATOM 25 C UNK A 1 9.380 -0.722 0.599 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 9.319 0.295 1.551 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 8.084 0.800 1.953 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 6.908 0.286 1.407 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 29 C UNK A 1 2.254 -2.199 -4.232 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 1.304 -1.077 -3.799 0.00 0.00 +0.012 C ATOM 31 C UNK A 1 1.600 0.189 -4.609 0.00 0.00 +0.009 C ENDBRANCH 12 30 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 32 ATOM 32 C UNK A 1 -2.849 -0.757 3.041 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 N UNK A 1 -4.014 -0.071 3.606 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 -3.848 0.463 4.452 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 -5.347 -0.239 3.397 0.00 0.00 +0.217 C ATOM 36 O UNK A 0 -6.117 0.312 4.189 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C UNK A 0 -5.871 -1.018 2.197 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C UNK A 0 -6.331 -0.175 1.037 0.00 0.00 -0.017 C ATOM 39 C UNK A 0 -6.307 1.165 0.951 0.00 0.00 +0.004 C BRANCH 39 40 ATOM 40 C UNK A 0 -6.814 1.902 -0.216 0.00 0.00 -0.025 A ATOM 41 C UNK A 0 -6.482 1.537 -1.527 0.00 0.00 +0.008 A ATOM 42 C UNK A 0 -6.976 2.269 -2.613 0.00 0.00 +0.001 A ATOM 43 C UNK A 0 -7.797 3.374 -2.394 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -8.121 3.754 -1.093 0.00 0.00 +0.001 A ATOM 45 C UNK A 0 -7.624 3.026 -0.008 0.00 0.00 +0.008 A ENDBRANCH 39 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 46 ATOM 46 C UNK A 1 -2.779 -2.268 3.343 0.00 0.00 +0.204 C BRANCH 46 47 ATOM 47 O UNK A 1 -1.702 -2.919 2.679 0.00 0.00 -0.284 OA BRANCH 47 48 ATOM 48 P UNK A 1 -0.197 -2.633 3.134 0.00 0.00 +0.472 P ATOM 49 O UNK A 1 0.105 -1.305 3.735 0.00 0.00 -0.228 OA BRANCH 48 50 ATOM 50 O UNK A 1 0.145 -3.892 4.053 0.00 0.00 -0.303 OA ATOM 51 H UNK A 1 0.183 -4.696 3.506 0.00 0.00 +0.222 HD ENDBRANCH 48 50 BRANCH 48 52 ATOM 52 O UNK A 1 0.662 -2.976 1.835 0.00 0.00 -0.303 OA ATOM 53 H UNK A 1 0.564 -2.240 1.180 0.00 0.00 +0.222 HD ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 32 46 ENDBRANCH 3 32 TORSDOF 19