REMARK Name = BDB055078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.565 -3.002 0.361 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.508 -2.409 -0.610 0.00 0.00 +0.112 C ATOM 3 N LIG 1 -0.862 -2.828 -0.203 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.845 -3.841 -0.179 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -1.947 -2.494 -0.991 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -2.383 -3.310 -1.801 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -2.668 -1.170 -0.628 0.00 0.00 +0.159 C ATOM 8 C LIG 1 -3.647 -1.534 0.504 0.00 0.00 +0.038 C ATOM 9 N LIG 1 -3.358 -0.501 -1.762 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -4.136 0.604 -1.397 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -3.643 1.633 -0.933 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -2.581 -0.323 -3.000 0.00 0.00 +0.111 C ATOM 13 C LIG 1 -1.587 0.852 -3.073 0.00 0.00 +0.047 C ATOM 14 C LIG 1 -0.453 0.800 -2.058 0.00 0.00 +0.161 C ATOM 15 O LIG 1 0.026 -0.535 -2.017 0.00 0.00 -0.378 OA ATOM 16 C LIG 1 0.674 -0.892 -0.795 0.00 0.00 +0.183 C BRANCH 10 17 ATOM 17 C LIG 1 -5.652 0.416 -1.618 0.00 0.00 +0.167 C BRANCH 17 18 ATOM 18 N LIG 1 -6.336 1.410 -0.797 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -6.068 2.381 -0.892 0.00 0.00 +0.153 HD ATOM 20 C LIG 1 -6.892 1.099 0.404 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -7.034 -0.030 0.842 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.252 2.248 1.021 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -7.948 2.218 2.293 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -7.076 1.603 3.395 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -9.302 1.505 2.169 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -8.202 3.695 2.634 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 -6.007 0.574 -3.102 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -7.482 0.412 -3.396 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -8.258 1.518 -3.773 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.619 1.367 -4.042 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.216 0.112 -3.937 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.453 -0.993 -3.562 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.092 -0.845 -3.292 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 10 17 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 N LIG 1 1.317 -2.811 1.800 0.00 0.00 -0.304 NA ATOM 35 H LIG 1 1.813 -3.563 2.292 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 1.863 -1.549 2.360 0.00 0.00 +0.143 C BRANCH 36 39 ATOM 37 N LIG 1 4.031 -0.387 2.127 0.00 0.00 -0.302 N ATOM 38 H LIG 1 3.412 0.363 1.852 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 3.418 -1.613 2.328 0.00 0.00 +0.231 C ATOM 40 O LIG 1 4.018 -2.676 2.459 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 5.418 -0.236 1.649 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 5.386 -0.450 0.105 0.00 0.00 +0.234 C ATOM 43 N LIG 1 6.306 0.296 -0.604 0.00 0.00 -0.301 N ATOM 44 H LIG 1 7.105 0.674 -0.107 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 4.554 -1.153 -0.465 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 6.504 0.108 -2.050 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 7.743 -0.755 -2.305 0.00 0.00 +0.328 C ATOM 48 O LIG 1 8.651 -0.925 -1.499 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 7.712 -1.274 -3.566 0.00 0.00 -0.467 OA ATOM 50 C LIG 1 8.844 -2.083 -3.888 0.00 0.00 +0.280 C ENDBRANCH 47 49 ENDBRANCH 46 47 BRANCH 46 51 ATOM 51 C LIG 1 6.609 1.447 -2.799 0.00 0.00 +0.088 C BRANCH 51 52 ATOM 52 C LIG 1 7.532 2.439 -2.167 0.00 0.00 +0.038 A ATOM 53 N LIG 1 7.108 3.662 -1.701 0.00 0.00 -0.348 N ATOM 54 H LIG 1 6.167 4.031 -1.742 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 8.192 4.305 -1.176 0.00 0.00 +0.196 A ATOM 56 N LIG 1 9.280 3.578 -1.285 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 8.888 2.425 -1.911 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 46 51 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 58 ATOM 58 C LIG 1 6.505 -0.997 2.460 0.00 0.00 +0.015 C ATOM 59 C LIG 1 7.753 -1.358 1.647 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 5.863 0.069 4.719 0.00 0.00 +0.004 C ATOM 61 C LIG 1 6.965 -0.204 3.709 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 41 58 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 62 ATOM 62 C LIG 1 1.339 -1.356 3.808 0.00 0.00 +0.009 C ATOM 63 C LIG 1 -0.195 -1.418 3.868 0.00 0.00 +0.009 C ATOM 64 C LIG 1 1.790 -0.020 4.410 0.00 0.00 +0.009 C ENDBRANCH 36 62 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 20