REMARK Name = BDB013783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.497 -0.872 -2.880 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.539 -1.383 -2.094 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.856 -0.989 -2.339 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.154 -0.067 -3.355 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.108 0.419 -4.155 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.210 0.012 -3.924 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.270 -1.421 -1.307 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -1.650 -1.051 -0.598 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.912 -1.252 -2.633 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.705 -1.360 -3.561 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.019 -0.488 -0.504 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.700 -0.766 -0.206 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.339 -1.850 0.728 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -3.837 -2.064 0.503 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.649 -1.687 -0.958 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.588 -0.483 -1.113 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -7.926 -1.158 0.001 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.620 -1.580 2.227 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.871 -1.069 2.494 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.536 -1.115 1.723 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.829 -1.920 3.104 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.452 -0.950 3.824 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -7.828 -2.291 4.438 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -7.704 -2.514 5.825 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -8.087 -3.752 6.367 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.622 -4.752 5.556 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.780 -4.525 4.194 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.128 -1.462 6.742 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.200 -0.055 6.157 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.392 -3.303 3.640 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.626 -0.041 4.746 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.325 0.636 -1.523 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -7.225 0.241 -3.980 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -7.747 -0.058 -2.740 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -8.400 -0.827 -2.638 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -6.416 1.150 -4.157 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -7.732 -0.674 -5.114 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -6.945 -1.982 -5.078 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -8.525 1.028 -6.656 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -7.554 -0.037 -6.436 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -6.616 0.380 -6.447 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.386 1.675 -1.027 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.938 2.287 0.316 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.489 2.830 -2.051 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.795 1.075 -0.856 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.582 0.376 -3.596 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.154 1.127 -2.456 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.923 0.357 -1.576 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.149 -0.828 -1.838 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.433 0.918 -0.236 0.00 0.00 +0.167 C ATOM 51 N LIG 1 5.315 0.035 0.955 0.00 0.00 -0.284 N ATOM 52 C LIG 1 5.828 -1.246 1.153 0.00 0.00 +0.237 C ATOM 53 O LIG 1 5.531 -1.857 2.192 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 5.203 0.833 2.176 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.350 1.837 2.256 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.089 2.214 1.107 0.00 0.00 -0.040 A ATOM 57 C LIG 1 8.128 3.148 1.224 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.415 3.730 2.458 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.671 3.382 3.584 0.00 0.00 +0.000 A ATOM 60 C LIG 1 6.647 2.441 3.486 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.797 1.595 -0.252 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 6.955 -1.825 0.254 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 8.151 -1.606 1.096 0.00 0.00 -0.302 N ATOM 64 H LIG 1 8.065 -1.895 2.063 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 9.333 -1.056 0.649 0.00 0.00 +0.230 C ATOM 66 O LIG 1 9.486 -0.725 -0.525 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 10.430 -0.957 1.748 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.947 -0.215 2.994 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 11.712 -0.422 1.235 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 12.437 -0.568 1.937 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 11.672 0.991 0.881 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 6.814 -3.349 -0.112 0.00 0.00 -0.011 C ATOM 73 C LIG 1 6.905 -4.291 1.107 0.00 0.00 +0.013 C ATOM 74 C LIG 1 7.952 -3.735 -1.086 0.00 0.00 +0.013 C ATOM 75 C LIG 1 5.479 -3.638 -0.826 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.079 2.615 -2.592 0.00 0.00 +0.105 C ATOM 77 C LIG 1 5.247 3.108 -3.469 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 3.827 3.446 -1.333 0.00 0.00 -0.009 A ATOM 79 C LIG 1 2.612 3.396 -0.622 0.00 0.00 +0.046 A ATOM 80 CL LIG 1 1.279 2.430 -1.127 0.00 0.00 -0.083 Cl ATOM 81 C LIG 1 2.415 4.155 0.540 0.00 0.00 +0.020 A ATOM 82 C LIG 1 3.416 4.993 1.016 0.00 0.00 +0.001 A ATOM 83 C LIG 1 4.611 5.088 0.321 0.00 0.00 +0.000 A ATOM 84 C LIG 1 4.809 4.336 -0.841 0.00 0.00 +0.007 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19