REMARK Name = BDB044441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.162 -0.590 3.006 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.820 -0.969 1.745 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.743 -1.942 1.476 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.870 -0.257 1.197 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.149 0.889 1.542 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.667 -1.018 0.109 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.851 -0.239 -0.245 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.663 0.682 -0.627 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.040 -0.402 0.435 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.236 -1.325 1.223 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.073 0.706 0.149 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.413 0.170 0.312 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.832 0.113 1.231 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.998 -0.587 -0.655 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.508 -0.820 -1.749 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.189 -1.033 -0.196 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.048 -1.839 -1.039 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.391 -3.181 -1.383 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.479 -1.073 -2.296 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -11.296 -2.107 -0.183 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.789 1.879 1.100 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.679 3.076 0.858 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.714 3.385 1.751 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.540 4.488 1.525 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.340 5.293 0.405 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.312 4.995 -0.488 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.484 3.894 -0.264 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.819 -1.372 -1.125 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -1.610 -0.246 -2.086 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -2.052 -0.289 -3.389 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -2.549 -1.049 -3.836 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -1.708 0.891 -3.984 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -1.079 1.683 -3.148 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -1.008 0.989 -1.970 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.519 0.823 2.966 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.389 1.039 4.085 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.231 0.581 3.888 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.233 1.213 1.671 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.382 0.301 1.319 0.00 0.00 +0.216 C ATOM 40 N LIG 1 2.616 0.215 -0.036 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.326 1.020 -0.585 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.059 -0.276 2.163 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 3.816 -0.451 -0.531 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 4.926 0.614 -0.635 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.207 0.112 -0.597 0.00 0.00 -0.307 N ATOM 46 H LIG 1 6.354 -0.866 -0.390 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.676 1.809 -0.794 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 7.376 0.981 -0.698 0.00 0.00 +0.107 C BRANCH 48 49 ATOM 49 C LIG 1 8.580 0.134 -1.081 0.00 0.00 -0.027 A ATOM 50 C LIG 1 9.191 0.315 -2.332 0.00 0.00 +0.005 A ATOM 51 C LIG 1 10.286 -0.463 -2.708 0.00 0.00 +0.000 A ATOM 52 C LIG 1 10.784 -1.435 -1.843 0.00 0.00 +0.000 A ATOM 53 C LIG 1 10.188 -1.628 -0.598 0.00 0.00 +0.000 A ATOM 54 C LIG 1 9.092 -0.852 -0.220 0.00 0.00 +0.005 A ENDBRANCH 48 49 BRANCH 48 55 ATOM 55 C LIG 1 7.598 1.806 0.594 0.00 0.00 +0.062 C BRANCH 55 56 ATOM 56 C LIG 1 8.521 2.987 0.389 0.00 0.00 -0.045 A ATOM 57 C LIG 1 8.015 4.195 -0.112 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.860 5.286 -0.316 0.00 0.00 +0.000 A ATOM 59 C LIG 1 10.219 5.178 -0.028 0.00 0.00 +0.000 A ATOM 60 C LIG 1 10.733 3.981 0.466 0.00 0.00 +0.000 A ATOM 61 C LIG 1 9.889 2.889 0.672 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 48 55 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 62 ATOM 62 C LIG 1 3.580 -1.076 -1.914 0.00 0.00 +0.034 C BRANCH 62 63 ATOM 63 C LIG 1 2.395 -2.060 -1.980 0.00 0.00 -0.015 C ATOM 64 C LIG 1 2.567 -3.247 -1.032 0.00 0.00 +0.007 C ATOM 65 C LIG 1 2.209 -2.558 -3.413 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 43 62 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 66 ATOM 66 C LIG 1 0.763 -1.743 3.477 0.00 0.00 +0.028 C BRANCH 66 68 ATOM 67 C LIG 1 1.089 -3.882 4.762 0.00 0.00 +0.007 C ATOM 68 C LIG 1 0.047 -2.880 4.248 0.00 0.00 -0.015 C ATOM 69 C LIG 1 -1.008 -3.625 3.431 0.00 0.00 +0.007 C ENDBRANCH 66 68 ENDBRANCH 1 66 TORSDOF 25