REMARK Name = BDB038663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.490 1.049 -0.856 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.598 2.150 -1.633 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.828 2.635 -1.941 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.982 2.009 -1.478 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.884 0.854 -0.701 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.609 0.368 -0.404 0.00 0.00 +0.052 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.884 -1.034 0.924 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.359 -0.021 0.056 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.482 0.818 -0.661 0.00 0.00 +0.061 A ATOM 10 C LIG 1 2.117 0.613 -0.483 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.954 1.335 -1.089 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.188 0.634 -0.525 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.185 -0.365 0.361 0.00 0.00 +0.253 C ATOM 14 O LIG 1 -0.486 -1.113 1.050 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.654 -0.386 0.370 0.00 0.00 +0.043 A ATOM 16 C LIG 1 2.502 -1.215 1.081 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 3.992 1.895 -1.581 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.349 1.939 -1.669 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.599 3.137 -1.189 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.538 1.742 -2.855 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 4.858 -1.922 1.666 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 4.928 -3.284 1.139 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 3.990 -3.678 1.098 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 5.546 -3.397 -0.193 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 7.060 -3.090 -0.221 0.00 0.00 +0.095 C BRANCH 25 27 ATOM 26 C LIG 1 9.111 -3.397 1.019 0.00 0.00 +0.101 C ATOM 27 N LIG 1 7.768 -3.897 0.777 0.00 0.00 -0.318 NA ATOM 28 H LIG 1 7.217 -3.882 1.639 0.00 0.00 +0.122 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -5.085 0.170 -0.199 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.516 0.285 1.143 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.673 -0.389 1.570 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -7.400 -1.186 0.681 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -6.976 -1.310 -0.644 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -5.831 -0.635 -1.079 0.00 0.00 +0.010 A BRANCH 30 35 ATOM 35 C LIG 1 -4.808 1.125 2.105 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -3.833 0.709 2.978 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -3.302 -0.616 3.163 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -3.447 1.815 3.674 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.147 2.851 3.276 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -5.005 2.417 2.291 0.00 0.00 -0.129 NA ENDBRANCH 30 35 BRANCH 32 41 ATOM 41 C LIG 1 -8.573 -1.878 1.129 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -9.513 -2.450 1.495 0.00 0.00 -0.191 NA ENDBRANCH 32 41 ENDBRANCH 5 29 BRANCH 3 43 ATOM 43 C LIG 1 -2.917 3.889 -2.777 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -3.511 3.834 -4.166 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.037 4.048 -3.997 0.00 0.00 +0.010 C ENDBRANCH 3 43 TORSDOF 11