REMARK Name = BDB044248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.184 -0.505 0.201 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.946 -1.280 1.044 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.681 -2.248 1.174 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.607 0.541 -0.297 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.341 -0.940 1.302 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 C LIG 1 3.229 -1.481 0.163 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.382 -0.744 -0.036 0.00 0.00 -0.308 N ATOM 8 H LIG 1 4.379 0.203 0.318 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.967 -2.523 -0.436 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 5.338 -1.056 -1.108 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 6.652 -1.594 -0.510 0.00 0.00 +0.028 C BRANCH 11 12 ATOM 12 C LIG 1 6.531 -2.926 0.259 0.00 0.00 -0.015 C ATOM 13 C LIG 1 6.167 -4.094 -0.660 0.00 0.00 +0.007 C ATOM 14 C LIG 1 7.854 -3.231 0.969 0.00 0.00 +0.007 C ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 5.561 0.181 -2.039 0.00 0.00 +0.143 C BRANCH 15 16 ATOM 16 O LIG 1 4.275 0.637 -2.493 0.00 0.00 -0.389 OA ATOM 17 H LIG 1 4.408 1.093 -3.342 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 6.270 1.373 -1.385 0.00 0.00 +0.129 C BRANCH 18 19 ATOM 19 C LIG 1 7.776 1.315 -1.512 0.00 0.00 +0.216 C ATOM 20 N LIG 1 8.415 2.239 -0.719 0.00 0.00 -0.304 N ATOM 21 H LIG 1 7.889 2.699 0.021 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 8.367 0.553 -2.266 0.00 0.00 -0.276 OA BRANCH 20 23 ATOM 23 C LIG 1 9.866 2.252 -0.550 0.00 0.00 +0.161 C BRANCH 23 24 ATOM 24 C LIG 1 10.142 2.280 0.968 0.00 0.00 +0.231 C ATOM 25 O LIG 1 9.266 2.498 1.805 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 11.437 2.072 1.349 0.00 0.00 -0.328 N ATOM 27 H LIG 1 11.610 1.986 2.342 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 12.120 1.672 0.719 0.00 0.00 +0.145 HD ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 10.545 3.428 -1.284 0.00 0.00 +0.012 C ATOM 30 C LIG 1 9.954 4.791 -0.910 0.00 0.00 +0.009 C ATOM 31 C LIG 1 10.489 3.236 -2.803 0.00 0.00 +0.009 C ENDBRANCH 23 29 ENDBRANCH 20 23 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 15 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 32 ATOM 32 C LIG 1 2.847 -1.558 2.616 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 2.092 -1.094 3.815 0.00 0.00 +0.038 A ATOM 34 N LIG 1 1.436 -1.951 4.668 0.00 0.00 -0.348 N ATOM 35 H LIG 1 1.369 -2.955 4.582 0.00 0.00 +0.166 HD ATOM 36 C LIG 1 0.873 -1.197 5.657 0.00 0.00 +0.196 A ATOM 37 N LIG 1 1.123 0.081 5.489 0.00 0.00 -0.244 NA ATOM 38 C LIG 1 1.876 0.159 4.348 0.00 0.00 +0.133 A ENDBRANCH 32 33 ENDBRANCH 5 32 ENDBRANCH 2 5 BRANCH 1 39 ATOM 39 C LIG 1 -1.257 -0.999 -0.047 0.00 0.00 +0.163 C BRANCH 39 41 ATOM 40 C LIG 1 -3.249 0.414 -0.482 0.00 0.00 +0.234 C ATOM 41 N LIG 1 -1.939 0.087 -0.754 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -1.338 0.743 -1.248 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 -3.951 -0.257 0.275 0.00 0.00 -0.274 OA BRANCH 40 46 ATOM 44 C LIG 1 -6.082 1.288 -1.753 0.00 0.00 +0.237 C ATOM 45 N LIG 1 -5.155 1.925 -0.948 0.00 0.00 -0.288 N ATOM 46 C LIG 1 -3.725 1.717 -1.164 0.00 0.00 +0.162 C ATOM 47 C LIG 1 -3.075 2.942 -0.515 0.00 0.00 +0.033 C ATOM 48 C LIG 1 -4.026 3.264 0.632 0.00 0.00 +0.021 C ATOM 49 C LIG 1 -5.396 2.962 0.044 0.00 0.00 +0.109 C ATOM 50 O LIG 1 -5.716 0.633 -2.733 0.00 0.00 -0.274 OA BRANCH 44 51 ATOM 51 C LIG 1 -7.574 1.445 -1.377 0.00 0.00 +0.163 C BRANCH 51 54 ATOM 52 C LIG 1 -9.470 0.127 -4.415 0.00 0.00 +0.109 C ATOM 53 C LIG 1 -8.749 0.039 -3.097 0.00 0.00 +0.211 C ATOM 54 N LIG 1 -8.432 1.265 -2.558 0.00 0.00 -0.304 N ATOM 55 H LIG 1 -8.462 2.051 -3.190 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -8.492 -1.043 -2.582 0.00 0.00 -0.276 OA ENDBRANCH 51 54 BRANCH 51 57 ATOM 57 C LIG 1 -7.934 0.596 -0.140 0.00 0.00 +0.069 C BRANCH 57 58 ATOM 58 C LIG 1 -9.230 1.022 0.498 0.00 0.00 -0.019 A ATOM 59 C LIG 1 -10.485 0.339 0.454 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -11.414 1.097 1.178 0.00 0.00 +0.056 A ATOM 61 C LIG 1 -12.753 0.686 1.316 0.00 0.00 +0.027 A ATOM 62 C LIG 1 -13.146 -0.511 0.712 0.00 0.00 +0.002 A ATOM 63 C LIG 1 -12.242 -1.278 -0.009 0.00 0.00 +0.001 A ATOM 64 N LIG 1 -10.747 2.216 1.662 0.00 0.00 -0.289 N ATOM 65 C LIG 1 -11.318 3.243 2.423 0.00 0.00 +0.348 C ATOM 66 O LIG 1 -10.627 4.193 2.774 0.00 0.00 -0.276 OA ATOM 67 C LIG 1 -10.913 -0.866 -0.143 0.00 0.00 +0.010 A ATOM 68 C LIG 1 -9.427 2.154 1.261 0.00 0.00 +0.098 A ENDBRANCH 57 58 ENDBRANCH 51 57 ENDBRANCH 44 51 ENDBRANCH 40 46 ENDBRANCH 39 41 BRANCH 39 69 ATOM 69 C LIG 1 -1.317 -2.297 -0.867 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 -1.069 -3.543 -0.045 0.00 0.00 -0.045 A ATOM 71 C LIG 1 -1.982 -3.929 0.947 0.00 0.00 +0.004 A ATOM 72 C LIG 1 -1.738 -5.054 1.735 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -0.584 -5.809 1.534 0.00 0.00 +0.000 A ATOM 74 C LIG 1 0.322 -5.443 0.540 0.00 0.00 +0.000 A ATOM 75 C LIG 1 0.078 -4.321 -0.252 0.00 0.00 +0.004 A ENDBRANCH 69 70 ENDBRANCH 39 69 ENDBRANCH 1 39 TORSDOF 23