REMARK Name = BDB050867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.314 -0.052 -0.228 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.300 -1.422 -0.990 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.578 -2.195 -1.580 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.954 -1.220 -1.003 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.255 -2.017 -1.642 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.373 -0.663 -0.331 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.243 0.025 -1.415 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.991 -0.893 -2.416 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.426 -1.237 -1.959 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.490 -0.398 -2.660 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.456 -0.585 -4.177 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.051 -0.840 -4.721 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.985 -0.237 -3.816 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.185 -1.547 0.658 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.368 -2.842 0.049 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.477 -3.245 0.041 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.545 -1.785 2.053 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.129 -1.932 1.949 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.798 -2.229 2.815 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.892 -0.762 3.152 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -2.942 1.247 4.347 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.340 0.668 2.983 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.374 1.596 2.342 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.120 -0.345 -0.127 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.487 -0.990 -0.821 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.922 0.217 0.822 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.526 0.975 1.698 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.360 -0.110 0.685 0.00 0.00 +0.109 C ATOM 29 C LIG 1 4.326 1.048 0.827 0.00 0.00 +0.156 C ATOM 30 C LIG 1 4.311 -0.041 1.864 0.00 0.00 +0.058 C BRANCH 30 31 ATOM 31 C LIG 1 5.478 -0.976 2.066 0.00 0.00 -0.042 A ATOM 32 C LIG 1 5.491 -2.297 1.590 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.584 -3.141 1.809 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.685 -2.687 2.527 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.691 -1.391 3.030 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.597 -0.551 2.805 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 5.497 1.073 -0.542 0.00 0.00 +0.001 S ATOM 38 O LIG 1 4.964 2.048 -1.474 0.00 0.00 -0.169 OA ATOM 39 O LIG 1 5.765 -0.284 -0.975 0.00 0.00 -0.169 OA BRANCH 37 40 ATOM 40 C LIG 1 6.980 1.763 0.135 0.00 0.00 +0.089 A ATOM 41 C LIG 1 6.949 3.058 0.662 0.00 0.00 +0.027 A ATOM 42 C LIG 1 8.113 3.608 1.198 0.00 0.00 +0.002 A ATOM 43 C LIG 1 9.297 2.869 1.199 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.325 1.582 0.660 0.00 0.00 +0.002 A ATOM 45 C LIG 1 8.165 1.024 0.122 0.00 0.00 +0.027 A ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.566 1.319 -0.870 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.173 1.396 -2.312 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.146 1.153 -3.271 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -0.613 1.234 -4.469 0.00 0.00 +0.156 A ATOM 50 S LIG 1 1.052 1.635 -4.532 0.00 0.00 -0.084 S ATOM 51 C LIG 1 1.079 1.697 -2.819 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17