REMARK Name = BDB041221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.707 1.232 0.490 0.00 0.00 +0.184 A ATOM 2 N LIG 1 -4.088 2.412 1.010 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -3.056 3.261 1.190 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.749 2.933 0.879 0.00 0.00 +0.192 A ATOM 5 O LIG 1 -0.915 3.973 1.173 0.00 0.00 -0.458 OA ATOM 6 C LIG 1 -1.703 4.970 1.665 0.00 0.00 +0.198 A ATOM 7 C LIG 1 -1.422 1.688 0.354 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.024 4.579 1.697 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -2.454 0.828 0.174 0.00 0.00 -0.207 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.991 0.419 -0.362 0.00 0.00 +0.168 A ATOM 11 C LIG 1 -4.763 0.268 0.254 0.00 0.00 +0.148 A ATOM 12 N LIG 1 -4.721 -1.058 0.634 0.00 0.00 -0.255 N ATOM 13 N LIG 1 -5.822 -1.759 0.266 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 -6.594 -0.851 -0.330 0.00 0.00 +0.180 A BRANCH 12 15 ATOM 15 C LIG 1 -3.674 -1.751 1.386 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -2.856 -2.658 0.468 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -4.240 -2.535 2.573 0.00 0.00 +0.032 C ENDBRANCH 12 15 BRANCH 10 19 ATOM 18 C LIG 1 -7.715 1.558 -1.440 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -6.409 1.598 -0.881 0.00 0.00 -0.491 OA ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 7 20 ATOM 20 N LIG 1 -0.116 1.339 0.023 0.00 0.00 -0.322 N ATOM 21 H LIG 1 0.569 1.927 0.491 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 0.179 -0.079 0.017 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 C LIG 1 1.655 -0.275 -0.235 0.00 0.00 -0.030 A ATOM 24 C LIG 1 2.191 -0.056 -1.510 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.561 -0.219 -1.757 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.425 -0.609 -0.729 0.00 0.00 +0.066 A ATOM 27 C LIG 1 3.887 -0.804 0.557 0.00 0.00 +0.028 A ATOM 28 C LIG 1 2.519 -0.641 0.801 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 N LIG 1 5.833 -0.791 -0.919 0.00 0.00 -0.236 N ATOM 30 C LIG 1 6.606 -0.859 -2.077 0.00 0.00 +0.042 A ATOM 31 C LIG 1 6.112 -0.882 -3.476 0.00 0.00 +0.066 C ATOM 32 C LIG 1 7.920 -0.946 -1.663 0.00 0.00 +0.057 A ATOM 33 C LIG 1 7.887 -0.993 -0.255 0.00 0.00 +0.166 A ATOM 34 N LIG 1 6.621 -0.934 0.187 0.00 0.00 -0.162 NA BRANCH 33 35 ATOM 35 C LIG 1 9.067 -1.113 0.671 0.00 0.00 +0.436 C ATOM 36 F LIG 1 9.188 -0.043 1.502 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.005 -2.222 1.456 0.00 0.00 -0.164 F ATOM 38 F LIG 1 10.241 -1.196 -0.016 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 7 20 TORSDOF 8