REMARK Name = BDB031754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.127 2.363 -1.478 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.366 1.922 -2.577 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.126 1.318 -2.336 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.598 1.143 -1.064 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.663 0.495 -1.268 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.876 0.267 -2.568 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.342 1.601 0.038 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.190 0.793 -3.181 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.226 0.749 -4.193 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.588 2.207 -0.189 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.596 -1.149 0.368 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.245 -0.113 -0.509 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.877 1.118 -0.401 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.757 2.413 -1.154 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.472 3.025 -1.673 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.800 3.303 -0.517 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.395 2.573 0.495 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.133 2.945 1.072 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.049 4.449 -0.852 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.493 2.445 -2.632 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.868 1.282 0.577 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.242 0.287 1.454 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.589 -0.945 1.344 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.189 -3.396 1.044 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.902 -2.312 0.170 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.459 0.137 -0.235 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.171 0.378 0.706 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.842 -0.175 -0.240 0.00 0.00 +0.172 A ATOM 29 C LIG 1 -3.364 -0.836 0.867 0.00 0.00 +0.200 A ATOM 30 C LIG 1 -4.725 -1.117 0.862 0.00 0.00 +0.169 A ATOM 31 N LIG 1 -5.484 -0.836 -0.213 0.00 0.00 -0.213 NA ATOM 32 C LIG 1 -4.910 -0.227 -1.268 0.00 0.00 +0.137 A ATOM 33 N LIG 1 -3.613 0.122 -1.297 0.00 0.00 -0.213 NA BRANCH 30 34 ATOM 34 N LIG 1 -5.358 -1.733 1.966 0.00 0.00 -0.307 N ATOM 35 C LIG 1 -5.127 -1.413 3.348 0.00 0.00 +0.139 C ATOM 36 C LIG 1 -6.515 -2.017 3.642 0.00 0.00 +0.149 C ATOM 37 C LIG 1 -6.788 -1.744 2.153 0.00 0.00 +0.139 C BRANCH 36 38 ATOM 38 O LIG 1 -7.345 -1.323 4.600 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -6.941 -1.512 5.464 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 30 34 BRANCH 32 40 ATOM 40 C LIG 1 -5.744 0.098 -2.487 0.00 0.00 +0.057 C ATOM 41 C LIG 1 -6.791 1.188 -2.405 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -7.216 -0.243 -2.568 0.00 0.00 +0.012 C ENDBRANCH 32 40 BRANCH 29 43 ATOM 43 O LIG 1 -2.546 -1.146 1.927 0.00 0.00 -0.489 OA ATOM 44 C LIG 1 -2.045 -2.478 1.760 0.00 0.00 +0.277 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8