REMARK Name = BDB041891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.978 -0.536 0.238 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -3.842 0.241 -0.772 0.00 0.00 +0.173 C ATOM 3 C LIG 1 -5.347 -0.022 -0.477 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.153 0.911 -0.412 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.742 -1.374 -0.356 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.720 -2.304 -0.118 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.753 -3.697 -0.106 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.688 -4.185 0.596 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.864 -3.144 0.723 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.435 -1.954 0.245 0.00 0.00 +0.024 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.656 -0.613 0.926 0.00 0.00 +0.059 A ATOM 12 N LIG 1 -0.694 -0.586 1.076 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -1.487 -0.568 -0.031 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -0.943 -0.616 -1.312 0.00 0.00 +0.024 A ATOM 15 C LIG 1 0.439 -0.668 -1.459 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.250 -0.673 -0.330 0.00 0.00 +0.025 A BRANCH 11 17 ATOM 17 C LIG 1 1.478 -0.665 2.199 0.00 0.00 +0.160 C BRANCH 17 19 ATOM 18 C LIG 1 2.947 1.312 2.383 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.771 -0.017 2.106 0.00 0.00 -0.306 N ATOM 20 H LIG 1 3.505 -0.485 1.581 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.071 2.034 2.844 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.472 3.169 2.018 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.318 1.833 2.067 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.472 0.878 1.886 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.298 -0.069 0.763 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 5.353 0.605 -0.556 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.755 1.095 -0.987 0.00 0.00 +0.100 C ATOM 28 N LIG 1 7.763 0.021 -0.937 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 7.764 -0.641 0.381 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.346 -1.117 0.787 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 9.066 0.540 -1.423 0.00 0.00 +0.108 C ATOM 32 C LIG 1 9.906 1.280 -0.371 0.00 0.00 +0.181 C ATOM 33 O LIG 1 10.706 0.089 -0.127 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 10.187 -0.508 -1.351 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -5.592 -4.604 -0.812 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -6.304 -4.197 -1.950 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -7.095 -5.116 -2.646 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.163 -6.443 -2.225 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.432 -6.861 -1.114 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.641 -5.948 -0.413 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -3.593 1.681 -0.735 0.00 0.00 -0.297 N ATOM 42 H LIG 1 -4.062 2.232 -0.018 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -3.144 2.381 -1.843 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -2.748 1.822 -2.861 0.00 0.00 -0.267 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.192 3.886 -1.697 0.00 0.00 +0.216 A ATOM 46 N LIG 1 -3.704 4.362 -0.538 0.00 0.00 -0.219 NA ATOM 47 C LIG 1 -3.752 5.714 -0.409 0.00 0.00 +0.147 A ATOM 48 C LIG 1 -3.307 6.559 -1.415 0.00 0.00 +0.052 A ATOM 49 C LIG 1 -2.807 5.963 -2.551 0.00 0.00 +0.115 A ATOM 50 N LIG 1 -2.739 4.633 -2.720 0.00 0.00 -0.232 NA BRANCH 47 51 ATOM 51 C LIG 1 -4.327 6.328 0.859 0.00 0.00 +0.434 C ATOM 52 F LIG 1 -5.520 6.951 0.635 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -3.511 7.284 1.390 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -4.552 5.432 1.859 0.00 0.00 -0.164 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -7.152 -1.623 -0.031 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -7.443 -1.416 1.451 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12