REMARK Name = BDB037446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.579 -2.515 -0.891 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.425 -2.133 -0.192 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.254 -0.905 0.415 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.126 -1.058 1.251 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.375 -2.302 1.164 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.182 0.238 0.201 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.043 -0.028 -1.056 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.276 -2.861 0.103 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.525 -1.502 -1.146 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.686 -1.753 -1.492 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.954 0.434 1.502 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.941 1.711 2.100 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.650 1.961 3.276 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -4.381 0.938 3.863 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -5.063 1.176 4.992 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -4.419 -0.328 3.294 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.712 -0.580 2.116 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.353 -3.921 -0.607 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.304 -4.718 0.048 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.960 -5.738 -0.643 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.687 -5.954 -1.993 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.766 -5.146 -2.657 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.103 -4.125 -1.971 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.212 0.847 -1.185 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -5.117 0.397 -1.098 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.102 2.209 -1.310 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.024 2.792 -1.321 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.375 2.975 -1.378 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.384 4.287 -0.886 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.561 5.054 -0.913 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.723 4.493 -1.465 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.712 3.192 -1.970 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.542 2.432 -1.929 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.561 6.470 -0.390 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.787 6.879 0.044 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.179 7.372 -1.335 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.717 6.649 0.665 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.814 -4.324 0.284 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.059 -3.901 -0.970 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.486 -0.060 2.189 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 1.928 -0.157 2.078 0.00 0.00 -0.306 N ATOM 42 H LIG 1 2.286 -1.089 2.247 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 2.610 0.634 1.195 0.00 0.00 +0.237 C ATOM 44 O LIG 1 2.129 1.589 0.598 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 4.003 0.221 0.912 0.00 0.00 +0.072 C ATOM 46 C LIG 1 4.798 -0.350 1.828 0.00 0.00 +0.072 C BRANCH 46 47 ATOM 47 C LIG 1 6.183 -0.781 1.533 0.00 0.00 +0.237 C ATOM 48 N LIG 1 6.874 0.013 0.654 0.00 0.00 -0.311 N ATOM 49 H LIG 1 6.501 0.927 0.447 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.646 -1.761 2.102 0.00 0.00 -0.271 OA BRANCH 48 51 ATOM 51 C LIG 1 8.292 -0.206 0.418 0.00 0.00 +0.120 C BRANCH 51 52 ATOM 52 C LIG 1 8.791 0.403 -0.907 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 N LIG 1 9.280 1.796 -0.824 0.00 0.00 -0.307 NA ATOM 54 C LIG 1 8.245 2.753 -0.447 0.00 0.00 +0.104 C ATOM 55 C LIG 1 9.877 2.189 -2.106 0.00 0.00 +0.104 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13