REMARK Name = BDB053241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.834 0.869 1.577 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -0.051 1.526 0.621 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.822 0.807 -0.198 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.922 -0.584 -0.082 0.00 0.00 -0.047 A ATOM 5 C LIG 1 0.140 -1.243 0.872 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.729 -0.523 1.696 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.758 1.651 2.472 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -2.979 2.254 1.768 0.00 0.00 +0.005 C BRANCH 8 9 ATOM 9 C LIG 1 -4.072 1.237 1.413 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -3.921 0.633 0.012 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -5.027 -0.376 -0.324 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 -6.219 0.195 -1.103 0.00 0.00 +0.002 C BRANCH 12 13 ATOM 13 C LIG 1 -6.954 1.326 -0.384 0.00 0.00 +0.023 C BRANCH 13 14 ATOM 14 C LIG 1 -8.287 1.685 -1.044 0.00 0.00 +0.145 C BRANCH 14 18 ATOM 15 C LIG 1 -10.770 -0.779 -0.231 0.00 0.00 +0.107 A ATOM 16 N LIG 1 -11.102 -0.381 -1.506 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 -10.201 0.499 -1.920 0.00 0.00 -0.065 NA ATOM 18 N LIG 1 -9.325 0.684 -0.917 0.00 0.00 -0.251 N ATOM 19 C LIG 1 -9.638 -0.090 0.158 0.00 0.00 +0.135 A BRANCH 15 20 ATOM 20 C LIG 1 -11.613 -1.712 0.581 0.00 0.00 +0.155 C BRANCH 20 21 ATOM 21 C LIG 1 -11.839 -2.971 -0.234 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -12.734 -3.017 -1.319 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -12.929 -4.196 -2.041 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -12.233 -5.351 -1.691 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.342 -5.327 -0.622 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.145 -4.148 0.101 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 28 ATOM 27 C LIG 1 -13.379 -1.068 2.193 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -12.839 -1.036 0.931 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -13.286 -0.457 0.220 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -12.853 -1.662 3.132 0.00 0.00 -0.274 OA BRANCH 27 41 ATOM 31 C LIG 1 -17.110 0.211 -0.544 0.00 0.00 +0.159 C ATOM 32 C LIG 1 -15.753 0.138 0.192 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -14.747 0.686 -0.280 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -15.672 -0.537 1.387 0.00 0.00 -0.285 N ATOM 35 C LIG 1 -16.670 -1.417 1.989 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -16.295 -1.476 3.484 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -15.333 -0.313 3.694 0.00 0.00 +0.034 C ATOM 38 C LIG 1 -16.650 -2.841 1.409 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -16.653 -2.980 -0.111 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -17.789 -2.254 -0.821 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -14.630 -0.182 2.350 0.00 0.00 +0.162 C ATOM 42 C LIG 1 -17.346 -0.957 -1.496 0.00 0.00 +0.032 C BRANCH 31 44 ATOM 43 C LIG 1 -17.427 2.654 -0.742 0.00 0.00 +0.230 C ATOM 44 N LIG 1 -17.050 1.456 -1.321 0.00 0.00 -0.303 N ATOM 45 H LIG 1 -16.269 1.513 -1.966 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -18.014 2.720 0.338 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 -16.992 3.905 -1.541 0.00 0.00 +0.137 C ATOM 48 C LIG 1 -15.630 4.348 -1.004 0.00 0.00 +0.034 C BRANCH 47 50 ATOM 49 C LIG 1 -17.733 6.181 -2.075 0.00 0.00 +0.101 C ATOM 50 N LIG 1 -18.054 4.920 -1.432 0.00 0.00 -0.309 NA ATOM 51 H LIG 1 -18.267 5.064 -0.441 0.00 0.00 +0.122 HD ENDBRANCH 47 50 ENDBRANCH 43 47 ENDBRANCH 31 44 ENDBRANCH 27 41 ENDBRANCH 20 28 ENDBRANCH 15 20 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 52 ATOM 52 C LIG 1 1.893 -1.350 -0.947 0.00 0.00 +0.035 C BRANCH 52 53 ATOM 53 C LIG 1 3.194 -1.649 -0.198 0.00 0.00 +0.005 C BRANCH 53 54 ATOM 54 C LIG 1 4.278 -2.266 -1.090 0.00 0.00 +0.000 C BRANCH 54 55 ATOM 55 C LIG 1 4.906 -1.240 -2.038 0.00 0.00 +0.000 C BRANCH 55 56 ATOM 56 C LIG 1 6.021 -1.813 -2.918 0.00 0.00 +0.000 C BRANCH 56 57 ATOM 57 C LIG 1 7.227 -2.403 -2.179 0.00 0.00 +0.002 C BRANCH 57 58 ATOM 58 C LIG 1 7.868 -1.501 -1.123 0.00 0.00 +0.023 C BRANCH 58 59 ATOM 59 C LIG 1 8.378 -0.169 -1.674 0.00 0.00 +0.145 C BRANCH 59 60 ATOM 60 N LIG 1 8.984 0.634 -0.632 0.00 0.00 -0.251 N ATOM 61 N LIG 1 8.217 1.252 0.279 0.00 0.00 -0.065 NA ATOM 62 N LIG 1 9.028 1.807 1.169 0.00 0.00 -0.132 NA ATOM 63 C LIG 1 10.326 1.564 0.786 0.00 0.00 +0.107 A ATOM 64 C LIG 1 10.307 0.827 -0.385 0.00 0.00 +0.135 A BRANCH 63 65 ATOM 65 C LIG 1 11.477 2.047 1.623 0.00 0.00 +0.155 C BRANCH 65 66 ATOM 66 C LIG 1 12.020 3.316 0.967 0.00 0.00 -0.021 A ATOM 67 C LIG 1 13.405 3.554 0.892 0.00 0.00 +0.006 A ATOM 68 C LIG 1 13.912 4.730 0.331 0.00 0.00 +0.000 A ATOM 69 C LIG 1 13.043 5.707 -0.143 0.00 0.00 +0.000 A ATOM 70 C LIG 1 11.669 5.517 -0.041 0.00 0.00 +0.000 A ATOM 71 C LIG 1 11.163 4.340 0.518 0.00 0.00 +0.006 A ENDBRANCH 65 66 BRANCH 65 72 ATOM 72 N LIG 1 12.456 0.972 1.667 0.00 0.00 -0.301 N ATOM 73 H LIG 1 12.824 0.673 0.768 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 12.425 0.014 2.655 0.00 0.00 +0.234 C ATOM 75 O LIG 1 11.740 0.125 3.667 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 13.209 -1.278 2.308 0.00 0.00 +0.162 C ATOM 77 N LIG 1 14.580 -1.017 1.823 0.00 0.00 -0.285 N ATOM 78 C LIG 1 15.566 -1.516 2.785 0.00 0.00 +0.077 C ATOM 79 C LIG 1 16.803 -0.657 3.070 0.00 0.00 +0.022 C ATOM 80 C LIG 1 16.660 0.842 2.804 0.00 0.00 +0.002 C ATOM 81 C LIG 1 17.353 1.274 1.512 0.00 0.00 +0.002 C ATOM 82 C LIG 1 16.630 0.951 0.204 0.00 0.00 +0.032 C ATOM 83 C LIG 1 16.227 -0.516 -0.013 0.00 0.00 +0.159 C ATOM 84 C LIG 1 14.744 -1.741 4.062 0.00 0.00 +0.025 C ATOM 85 C LIG 1 14.790 -0.733 0.492 0.00 0.00 +0.237 C ATOM 86 O LIG 1 13.830 -0.548 -0.270 0.00 0.00 -0.274 OA ATOM 87 C LIG 1 13.398 -2.191 3.519 0.00 0.00 +0.034 C BRANCH 83 88 ATOM 88 N LIG 1 16.191 -0.808 -1.448 0.00 0.00 -0.303 N ATOM 89 H LIG 1 15.310 -0.649 -1.928 0.00 0.00 +0.149 HD ATOM 90 C LIG 1 17.324 -1.129 -2.157 0.00 0.00 +0.230 C ATOM 91 O LIG 1 18.421 -1.284 -1.619 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 C LIG 1 17.098 -1.298 -3.675 0.00 0.00 +0.137 C ATOM 93 C LIG 1 16.589 -2.710 -3.946 0.00 0.00 +0.034 C BRANCH 92 94 ATOM 94 N LIG 1 18.357 -1.085 -4.419 0.00 0.00 -0.309 NA ATOM 95 H LIG 1 19.095 -1.593 -3.919 0.00 0.00 +0.122 HD ATOM 96 C LIG 1 18.724 0.326 -4.469 0.00 0.00 +0.101 C ENDBRANCH 92 94 ENDBRANCH 90 92 ENDBRANCH 83 88 ENDBRANCH 74 76 ENDBRANCH 65 72 ENDBRANCH 63 65 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 32