REMARK Name = BDB040119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.694 0.832 0.700 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.005 -0.010 -0.178 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.393 -0.672 -1.123 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.405 0.003 0.232 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.543 0.839 1.337 0.00 0.00 -0.014 A ATOM 6 C LIG 1 -2.788 1.028 1.926 0.00 0.00 -0.036 A ATOM 7 C LIG 1 -3.880 0.345 1.357 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.732 -0.507 0.236 0.00 0.00 -0.033 A ATOM 9 C LIG 1 -2.467 -0.677 -0.337 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.208 1.417 1.682 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.344 0.798 -0.300 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.952 0.540 -0.255 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.087 1.120 0.686 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.645 1.997 1.623 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.011 2.275 1.617 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.844 1.683 0.670 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.291 0.098 -1.402 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.742 0.088 -2.858 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.020 0.538 -3.379 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.410 0.959 -2.049 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.742 -1.299 -0.937 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.103 -2.039 -2.030 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.654 -2.385 -1.334 0.00 0.00 +0.151 C ATOM 24 N LIG 1 8.127 -1.752 -0.154 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.859 -1.267 0.056 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.807 -0.771 1.278 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.042 -0.912 1.859 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.822 -1.508 0.991 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -4.941 -1.206 -0.345 0.00 0.00 +0.116 C BRANCH 29 30 ATOM 30 N LIG 1 -5.795 -0.240 -1.037 0.00 0.00 -0.307 NA ATOM 31 H LIG 1 -5.267 0.159 -1.813 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -7.099 -0.806 -1.428 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -7.954 0.377 -1.973 0.00 0.00 +0.022 C ATOM 34 C LIG 1 -8.468 0.621 -0.540 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -8.054 -0.826 -0.201 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -7.033 -2.020 -2.332 0.00 0.00 +0.027 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 8 29 BRANCH 6 37 ATOM 37 C LIG 1 -2.992 1.919 3.125 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 C LIG 1 -3.300 1.142 4.396 0.00 0.00 +0.345 C ATOM 39 F LIG 1 -4.588 0.714 4.385 0.00 0.00 -0.209 F ATOM 40 F LIG 1 -3.183 1.975 5.463 0.00 0.00 -0.209 F ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9