REMARK Name = BDB039050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.003 -0.616 2.024 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.155 -0.819 0.950 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.855 -0.161 0.992 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.870 -0.644 -0.043 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.225 -1.601 -1.021 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.286 -2.045 -1.961 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.981 -1.543 -1.984 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.642 -0.580 -1.026 0.00 0.00 +0.070 A ATOM 9 N LIG 1 -0.519 0.114 -0.738 0.00 0.00 -0.320 N ATOM 10 C LIG 1 -0.247 0.979 0.312 0.00 0.00 +0.142 A ATOM 11 N LIG 1 0.987 0.806 0.741 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 4.612 -2.195 -1.015 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.556 -0.133 -0.077 0.00 0.00 +0.095 A ATOM 14 C LIG 1 5.625 -1.262 -0.356 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.673 -0.049 3.060 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.180 1.932 0.913 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.748 2.966 0.163 0.00 0.00 +0.050 A ATOM 18 C LIG 1 -2.624 3.870 0.766 0.00 0.00 +0.138 A ATOM 19 F LIG 1 -3.148 4.835 -0.002 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -2.938 3.772 2.122 0.00 0.00 +0.094 A ATOM 21 C LIG 1 -2.352 2.749 2.881 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -1.475 1.840 2.279 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 C LIG 1 -3.875 4.749 2.723 0.00 0.00 +0.340 C ATOM 24 O LIG 1 -4.490 5.628 2.154 0.00 0.00 -0.245 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.006 4.575 4.052 0.00 0.00 -0.477 OA ATOM 26 H LIG 1 -4.632 5.283 4.316 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 8.151 -0.931 2.902 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.251 -1.117 1.810 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.831 -0.083 -1.365 0.00 0.00 +0.091 C ATOM 30 C LIG 1 -1.821 0.346 -2.836 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -2.356 -1.517 -1.145 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -3.841 -1.646 -1.393 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -4.321 -2.211 -2.582 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.694 -2.311 -2.814 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.598 -1.847 -1.861 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.132 -1.286 -0.673 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.760 -1.186 -0.439 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7