REMARK Name = BDB058400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.313 -0.428 0.144 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.000 -0.354 -0.253 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.760 -0.488 -1.234 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.659 -0.361 1.323 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.117 -0.448 0.689 0.00 0.00 +0.169 C BRANCH 5 6 ATOM 6 C LIG 1 -1.354 -0.793 -0.172 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.477 -1.185 0.519 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.464 -1.036 1.532 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -1.326 -0.726 -1.403 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.796 -1.078 -0.105 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 C LIG 1 -4.369 0.329 0.226 0.00 0.00 +0.238 C ATOM 12 N LIG 1 -5.574 0.590 -0.407 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -5.927 -0.118 -1.039 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -3.753 1.106 0.955 0.00 0.00 -0.273 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.368 1.751 -0.302 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -7.534 1.799 -1.079 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -8.378 2.911 -1.034 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -8.067 3.987 -0.208 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.914 3.948 0.571 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -6.068 2.835 0.525 0.00 0.00 +0.023 A ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 21 ATOM 21 C LIG 1 -4.711 -2.209 0.371 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 -4.204 -3.569 -0.117 0.00 0.00 +0.123 C BRANCH 22 23 ATOM 23 C LIG 1 -5.194 -4.677 0.135 0.00 0.00 +0.305 C ATOM 24 O LIG 1 -6.263 -4.537 0.709 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.784 -5.867 -0.356 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -3.907 -5.845 -0.812 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.328 0.865 1.446 0.00 0.00 +0.152 C BRANCH 27 28 ATOM 28 C LIG 1 -1.031 0.609 2.753 0.00 0.00 +0.307 C ATOM 29 O LIG 1 -1.611 -0.433 3.029 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 -0.987 1.659 3.600 0.00 0.00 -0.481 OA ATOM 31 H LIG 1 -0.530 2.442 3.237 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 3.317 -0.674 -1.000 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 4.519 0.098 -0.696 0.00 0.00 -0.299 N ATOM 34 H LIG 1 4.944 -0.092 0.203 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 4.658 1.382 -1.170 0.00 0.00 +0.261 C ATOM 36 O LIG 1 3.908 1.856 -2.018 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 5.740 2.144 -0.590 0.00 0.00 +0.103 A ATOM 38 N LIG 1 5.953 3.460 -0.940 0.00 0.00 -0.351 N ATOM 39 H LIG 1 5.380 3.959 -1.608 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 7.030 3.986 -0.268 0.00 0.00 +0.047 A ATOM 41 C LIG 1 7.537 2.971 0.541 0.00 0.00 +0.002 A ATOM 42 C LIG 1 8.660 3.240 1.347 0.00 0.00 +0.030 A ATOM 43 C LIG 1 9.227 4.518 1.308 0.00 0.00 +0.042 A ATOM 44 C LIG 1 8.701 5.517 0.492 0.00 0.00 +0.022 A ATOM 45 CL LIG 1 10.601 4.861 2.290 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 7.587 5.269 -0.316 0.00 0.00 +0.027 A ATOM 47 C LIG 1 6.725 1.821 0.328 0.00 0.00 +0.041 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 3.645 -2.175 -1.100 0.00 0.00 +0.067 C BRANCH 48 52 ATOM 49 C LIG 1 0.037 -4.511 -1.484 0.00 0.00 +0.052 A ATOM 50 C LIG 1 0.536 -3.814 -2.588 0.00 0.00 +0.019 A ATOM 51 C LIG 1 1.727 -3.089 -2.481 0.00 0.00 +0.005 A ATOM 52 C LIG 1 2.424 -3.051 -1.267 0.00 0.00 -0.045 A ATOM 53 C LIG 1 1.931 -3.775 -0.172 0.00 0.00 +0.005 A ATOM 54 C LIG 1 0.744 -4.500 -0.279 0.00 0.00 +0.019 A BRANCH 49 56 ATOM 55 N LIG 1 -2.255 -5.724 -1.582 0.00 0.00 -0.191 NA ATOM 56 C LIG 1 -1.216 -5.202 -1.564 0.00 0.00 +0.099 C ENDBRANCH 49 56 ENDBRANCH 48 52 ENDBRANCH 32 48 ENDBRANCH 1 32 TORSDOF 18