REMARK Name = BDB001917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.415 -0.969 -2.382 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -1.250 -1.988 -2.838 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -2.407 -2.170 -2.132 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -2.728 -1.430 -1.540 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.967 -2.711 -3.788 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.465 -3.027 -2.646 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -4.649 -3.150 -1.673 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -5.187 -1.810 -1.215 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -5.158 -1.464 0.144 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -5.574 -0.198 0.569 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -6.038 0.724 -0.365 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -6.567 2.449 0.198 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -6.101 0.386 -1.715 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.681 -0.878 -2.139 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 0.929 -0.812 -2.991 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 1.980 -1.818 -2.465 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 1.824 -3.294 -2.843 0.00 0.00 +0.013 C BRANCH 17 18 ATOM 18 C LIG 1 2.962 -4.143 -2.267 0.00 0.00 +0.120 C BRANCH 18 19 ATOM 19 C LIG 1 2.982 -5.528 -2.856 0.00 0.00 +0.305 C ATOM 20 O LIG 1 2.060 -6.124 -3.382 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 4.187 -6.114 -2.721 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 4.088 -6.960 -3.208 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 23 ATOM 23 C LIG 1 0.893 -0.669 -4.540 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 N LIG 1 1.973 0.178 -5.077 0.00 0.00 -0.283 N ATOM 25 C LIG 1 2.250 -0.092 -6.418 0.00 0.00 +0.302 C ATOM 26 N LIG 1 3.549 0.053 -6.805 0.00 0.00 -0.299 N ATOM 27 H LIG 1 3.645 -0.114 -7.800 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 1.405 -0.434 -7.239 0.00 0.00 -0.253 OA BRANCH 24 29 ATOM 29 C LIG 1 1.775 1.620 -4.838 0.00 0.00 +0.118 C BRANCH 29 30 ATOM 30 C LIG 1 3.062 2.401 -4.607 0.00 0.00 +0.114 C BRANCH 30 31 ATOM 31 C LIG 1 2.728 3.821 -4.229 0.00 0.00 +0.212 C ATOM 32 O LIG 1 2.778 4.758 -5.014 0.00 0.00 -0.276 OA ATOM 33 N LIG 1 2.307 4.004 -2.943 0.00 0.00 -0.329 N ATOM 34 H LIG 1 2.368 3.296 -2.222 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 2.086 4.950 -2.656 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 BRANCH 26 36 ATOM 36 C LIG 1 4.718 -0.255 -5.999 0.00 0.00 +0.106 C BRANCH 36 37 ATOM 37 C LIG 1 5.230 -1.678 -6.254 0.00 0.00 +0.023 C BRANCH 37 38 ATOM 38 C LIG 1 4.313 -2.742 -5.650 0.00 0.00 +0.036 C BRANCH 38 39 ATOM 39 C LIG 1 4.769 -4.157 -5.919 0.00 0.00 -0.047 A ATOM 40 C LIG 1 3.949 -5.028 -6.656 0.00 0.00 +0.006 A ATOM 41 C LIG 1 4.346 -6.346 -6.890 0.00 0.00 +0.038 A ATOM 42 C LIG 1 5.563 -6.792 -6.392 0.00 0.00 +0.123 A ATOM 43 F LIG 1 5.944 -8.057 -6.617 0.00 0.00 -0.205 F ATOM 44 C LIG 1 6.383 -5.949 -5.653 0.00 0.00 +0.038 A ATOM 45 C LIG 1 5.989 -4.631 -5.411 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 23 24 ENDBRANCH 15 23 ENDBRANCH 1 15 BRANCH 1 46 ATOM 46 C LIG 1 -0.888 0.162 -1.567 0.00 0.00 +0.132 C BRANCH 46 47 ATOM 47 C LIG 1 -0.410 0.167 -0.086 0.00 0.00 +0.095 C BRANCH 47 48 ATOM 48 N LIG 1 -0.752 1.475 0.557 0.00 0.00 -0.279 N ATOM 49 C LIG 1 0.160 2.511 0.366 0.00 0.00 +0.303 C ATOM 50 N LIG 1 1.375 2.234 0.946 0.00 0.00 -0.299 N ATOM 51 H LIG 1 1.343 1.487 1.631 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -0.102 3.569 -0.190 0.00 0.00 -0.253 OA BRANCH 50 53 ATOM 53 C LIG 1 2.421 3.229 1.085 0.00 0.00 +0.106 C BRANCH 53 54 ATOM 54 C LIG 1 2.025 4.448 1.920 0.00 0.00 +0.019 C BRANCH 54 55 ATOM 55 C LIG 1 1.672 4.112 3.374 0.00 0.00 +0.005 C BRANCH 55 56 ATOM 56 C LIG 1 0.941 5.265 4.090 0.00 0.00 -0.011 C ATOM 57 C LIG 1 0.492 4.824 5.493 0.00 0.00 +0.003 C ATOM 58 C LIG 1 -0.256 5.938 6.220 0.00 0.00 +0.000 C ATOM 59 C LIG 1 0.568 7.220 6.292 0.00 0.00 +0.000 C ATOM 60 C LIG 1 1.047 7.659 4.914 0.00 0.00 +0.000 C ATOM 61 C LIG 1 1.795 6.542 4.186 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 BRANCH 48 62 ATOM 62 C LIG 1 -2.182 1.845 0.572 0.00 0.00 +0.132 C BRANCH 62 63 ATOM 63 C LIG 1 -2.656 2.688 1.792 0.00 0.00 +0.090 C BRANCH 63 65 ATOM 64 C LIG 1 -2.414 1.077 3.665 0.00 0.00 +0.213 C ATOM 65 N LIG 1 -2.051 2.254 3.050 0.00 0.00 -0.311 N ATOM 66 H LIG 1 -1.155 2.659 3.288 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 -3.291 0.334 3.234 0.00 0.00 -0.276 OA BRANCH 64 68 ATOM 68 C LIG 1 -1.642 0.787 4.940 0.00 0.00 +0.096 C BRANCH 68 69 ATOM 69 C LIG 1 -0.909 -0.547 4.835 0.00 0.00 +0.012 C BRANCH 69 71 ATOM 70 C LIG 1 -0.611 -0.822 7.356 0.00 0.00 +0.007 C ATOM 71 C LIG 1 0.073 -0.803 5.990 0.00 0.00 -0.017 C ATOM 72 C LIG 1 0.808 -2.125 5.759 0.00 0.00 +0.007 C ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 64 68 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 C LIG 1 -2.468 4.201 1.594 0.00 0.00 +0.024 C BRANCH 73 74 ATOM 74 C LIG 1 -3.236 5.032 2.631 0.00 0.00 +0.013 C BRANCH 74 75 ATOM 75 C LIG 1 -3.022 6.530 2.436 0.00 0.00 +0.120 C BRANCH 75 76 ATOM 76 C LIG 1 -3.807 7.065 1.267 0.00 0.00 +0.305 C ATOM 77 O LIG 1 -4.977 7.402 1.336 0.00 0.00 -0.251 OA BRANCH 76 78 ATOM 78 O LIG 1 -3.104 7.120 0.116 0.00 0.00 -0.481 OA ATOM 79 H LIG 1 -2.192 6.778 0.180 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 63 73 ENDBRANCH 62 63 ENDBRANCH 48 62 ENDBRANCH 47 48 BRANCH 47 80 ATOM 80 C LIG 1 -0.948 -1.005 0.765 0.00 0.00 +0.024 C BRANCH 80 81 ATOM 81 C LIG 1 -0.095 -2.275 0.688 0.00 0.00 +0.003 C BRANCH 81 82 ATOM 82 C LIG 1 -0.557 -3.382 1.642 0.00 0.00 +0.015 C BRANCH 82 83 ATOM 83 C LIG 1 -1.894 -3.998 1.236 0.00 0.00 +0.077 C BRANCH 83 84 ATOM 84 N LIG 1 -2.247 -5.092 2.136 0.00 0.00 -0.330 NA ATOM 85 H LIG 1 -1.585 -5.862 2.014 0.00 0.00 +0.118 HD ATOM 86 H LIG 1 -3.154 -5.473 1.864 0.00 0.00 +0.118 HD ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 47 80 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 41