REMARK Name = BDB038423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.643 -1.054 -0.001 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.428 -0.635 0.558 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.232 -0.859 -0.119 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.227 -1.474 -1.313 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.379 -1.921 -1.867 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.596 -1.724 -1.225 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.003 -0.437 0.432 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.238 -0.592 -0.187 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.563 -1.058 -1.263 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.238 -0.043 0.740 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.582 0.420 1.874 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.296 0.995 2.909 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.686 1.092 2.776 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.355 0.614 1.622 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.610 0.040 0.583 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.117 0.190 1.735 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.856 0.749 1.507 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.224 2.142 1.271 0.00 0.00 -0.310 NA ATOM 19 H LIG 1 5.772 2.471 0.418 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.671 2.343 1.192 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 8.323 1.835 -0.106 0.00 0.00 +0.184 C BRANCH 21 22 ATOM 22 O LIG 1 9.685 2.243 -0.189 0.00 0.00 -0.291 OA BRANCH 22 23 ATOM 23 C LIG 1 10.562 1.271 0.343 0.00 0.00 +0.524 C ATOM 24 F LIG 1 10.515 0.150 -0.404 0.00 0.00 -0.144 F ATOM 25 F LIG 1 11.819 1.754 0.325 0.00 0.00 -0.144 F ATOM 26 F LIG 1 10.229 0.972 1.613 0.00 0.00 -0.144 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -6.002 -0.097 0.078 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.925 -0.791 0.684 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.102 -1.269 2.000 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -6.300 -1.077 2.693 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -7.360 -0.407 2.083 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -7.210 0.074 0.781 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 -4.159 2.208 -1.050 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -5.122 1.416 -1.764 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -5.949 0.429 -1.286 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -6.731 0.038 -2.277 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -6.386 0.734 -3.409 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -5.417 1.555 -3.087 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 -8.592 -0.214 2.789 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -9.581 -0.050 3.374 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 -2.321 -2.617 -3.206 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -2.532 -4.112 -3.284 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.169 -3.539 -3.533 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 11