REMARK Name = BDB001918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.496 -1.233 -1.881 0.00 0.00 -0.297 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.392 0.042 -1.146 0.00 0.00 +0.103 C BRANCH 2 3 ATOM 3 C LIG 1 -0.503 1.154 -1.795 0.00 0.00 +0.071 C BRANCH 3 4 ATOM 4 C LIG 1 0.202 1.859 -2.983 0.00 0.00 +0.020 C BRANCH 4 5 ATOM 5 C LIG 1 0.279 1.013 -4.260 0.00 0.00 +0.003 C BRANCH 5 6 ATOM 6 C LIG 1 0.811 1.837 -5.441 0.00 0.00 +0.015 C BRANCH 6 7 ATOM 7 C LIG 1 0.739 1.098 -6.775 0.00 0.00 +0.077 C BRANCH 7 8 ATOM 8 N LIG 1 1.621 -0.055 -6.858 0.00 0.00 -0.330 NA ATOM 9 H LIG 1 1.579 -0.598 -6.000 0.00 0.00 +0.118 HD ATOM 10 H LIG 1 2.590 0.258 -6.939 0.00 0.00 +0.118 HD ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 BRANCH 3 11 ATOM 11 N LIG 1 -0.907 2.075 -0.702 0.00 0.00 -0.296 NA BRANCH 11 12 ATOM 12 C LIG 1 -2.300 2.553 -0.802 0.00 0.00 +0.085 C BRANCH 12 13 ATOM 13 C LIG 1 -2.642 3.455 -1.996 0.00 0.00 +0.015 C BRANCH 13 14 ATOM 14 C LIG 1 -4.045 4.063 -1.875 0.00 0.00 +0.001 C BRANCH 14 15 ATOM 15 C LIG 1 -4.135 5.140 -0.780 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 -5.159 4.772 0.298 0.00 0.00 +0.003 C BRANCH 16 17 ATOM 17 C LIG 1 -5.301 5.838 1.401 0.00 0.00 -0.011 C ATOM 18 C LIG 1 -4.042 5.938 2.273 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -4.211 6.926 3.424 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.436 6.609 4.279 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.692 6.521 3.420 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.524 5.519 2.277 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 0.071 3.129 -0.361 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 -0.112 3.684 1.079 0.00 0.00 +0.087 C BRANCH 24 26 ATOM 25 C LIG 1 -0.826 2.663 3.250 0.00 0.00 +0.213 C ATOM 26 N LIG 1 -0.264 2.547 1.997 0.00 0.00 -0.311 N ATOM 27 H LIG 1 -0.358 1.644 1.532 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -1.136 3.732 3.757 0.00 0.00 -0.276 OA BRANCH 25 29 ATOM 29 C LIG 1 -0.959 1.331 3.970 0.00 0.00 +0.096 C BRANCH 29 30 ATOM 30 C LIG 1 -2.274 1.183 4.738 0.00 0.00 +0.012 C BRANCH 30 32 ATOM 31 C LIG 1 -4.646 0.328 4.782 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -3.416 0.567 3.902 0.00 0.00 -0.017 C ATOM 33 C LIG 1 -3.811 1.424 2.700 0.00 0.00 +0.007 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 1.071 4.566 1.531 0.00 0.00 +0.034 C BRANCH 34 35 ATOM 35 C LIG 1 1.590 5.602 0.530 0.00 0.00 +0.122 C BRANCH 35 36 ATOM 36 C LIG 1 0.594 6.680 0.168 0.00 0.00 +0.305 C ATOM 37 O LIG 1 -0.596 6.670 0.424 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 1.169 7.688 -0.521 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 2.128 7.584 -0.676 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 3 11 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 C LIG 1 1.767 -1.954 -1.610 0.00 0.00 +0.071 C BRANCH 40 41 ATOM 41 C LIG 1 1.958 -2.416 -0.128 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 N LIG 1 3.348 -2.815 0.217 0.00 0.00 -0.300 NA BRANCH 42 43 ATOM 43 C LIG 1 3.344 -3.644 1.444 0.00 0.00 +0.093 C BRANCH 43 44 ATOM 44 C LIG 1 4.344 -4.801 1.364 0.00 0.00 +0.111 C BRANCH 44 45 ATOM 45 C LIG 1 4.253 -5.656 2.609 0.00 0.00 +0.212 C ATOM 46 O LIG 1 3.394 -5.536 3.474 0.00 0.00 -0.276 OA ATOM 47 N LIG 1 5.223 -6.609 2.715 0.00 0.00 -0.329 N ATOM 48 H LIG 1 5.806 -6.876 1.931 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 5.141 -7.266 3.485 0.00 0.00 +0.145 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 BRANCH 42 50 ATOM 50 C LIG 1 4.191 -1.611 0.395 0.00 0.00 +0.084 C BRANCH 50 51 ATOM 51 C LIG 1 5.689 -1.837 0.155 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 5.975 -2.410 -1.237 0.00 0.00 +0.002 C BRANCH 52 53 ATOM 53 C LIG 1 7.476 -2.410 -1.543 0.00 0.00 +0.005 C BRANCH 53 54 ATOM 54 C LIG 1 7.806 -2.966 -2.939 0.00 0.00 +0.035 C BRANCH 54 55 ATOM 55 C LIG 1 7.242 -2.142 -4.071 0.00 0.00 -0.047 A ATOM 56 C LIG 1 7.718 -0.846 -4.325 0.00 0.00 +0.006 A ATOM 57 C LIG 1 7.169 -0.084 -5.358 0.00 0.00 +0.038 A ATOM 58 C LIG 1 6.146 -0.615 -6.141 0.00 0.00 +0.123 A ATOM 59 F LIG 1 5.599 0.136 -7.108 0.00 0.00 -0.205 F ATOM 60 C LIG 1 5.675 -1.903 -5.920 0.00 0.00 +0.038 A ATOM 61 C LIG 1 6.222 -2.666 -4.886 0.00 0.00 +0.006 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 42 50 ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 62 ATOM 62 C LIG 1 2.045 -3.135 -2.574 0.00 0.00 +0.031 C BRANCH 62 63 ATOM 63 C LIG 1 2.032 -2.730 -4.040 0.00 0.00 +0.122 C BRANCH 63 64 ATOM 64 C LIG 1 2.206 -3.942 -4.918 0.00 0.00 +0.305 C ATOM 65 O LIG 1 3.279 -4.490 -5.128 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 O LIG 1 1.055 -4.389 -5.456 0.00 0.00 -0.481 OA ATOM 67 H LIG 1 0.280 -3.833 -5.272 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 40 62 ENDBRANCH 1 40 BRANCH 1 68 ATOM 68 C LIG 1 -0.749 -2.006 -1.995 0.00 0.00 +0.085 C BRANCH 68 69 ATOM 69 C LIG 1 -1.793 -2.019 -0.854 0.00 0.00 +0.016 C BRANCH 69 70 ATOM 70 C LIG 1 -1.350 -2.768 0.398 0.00 0.00 +0.006 C BRANCH 70 71 ATOM 71 C LIG 1 -2.492 -2.931 1.409 0.00 0.00 +0.035 C BRANCH 71 72 ATOM 72 C LIG 1 -2.158 -3.792 2.610 0.00 0.00 -0.047 A ATOM 73 C LIG 1 -3.187 -4.511 3.243 0.00 0.00 +0.005 A ATOM 74 C LIG 1 -2.922 -5.312 4.357 0.00 0.00 +0.015 A ATOM 75 C LIG 1 -1.625 -5.394 4.852 0.00 0.00 +0.018 A ATOM 76 BR LIG 1 -1.257 -6.486 6.351 0.00 0.00 -0.050 Br ATOM 77 C LIG 1 -0.596 -4.673 4.255 0.00 0.00 +0.015 A ATOM 78 C LIG 1 -0.863 -3.869 3.146 0.00 0.00 +0.005 A ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 45