REMARK Name = BDB044456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.282 -0.052 0.831 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.459 0.557 0.042 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.946 -0.007 1.452 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.218 -0.654 2.462 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.965 0.931 0.785 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.614 2.389 1.043 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -3.277 0.605 1.323 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.289 0.161 2.236 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.406 0.628 0.538 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.390 1.053 -0.618 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.681 0.079 1.215 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.821 0.357 0.350 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.743 0.053 -0.613 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.521 1.519 0.474 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.479 2.260 1.443 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.245 1.708 -0.651 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.064 2.895 -0.814 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.207 4.166 -0.812 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.705 2.737 -2.201 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.178 2.952 0.237 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.566 -1.416 1.562 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.253 -2.332 0.401 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.274 -2.785 -0.446 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.980 -3.621 -1.525 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.666 -4.015 -1.766 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.643 -3.577 -0.927 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.934 -2.741 0.152 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.373 -0.896 1.315 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.103 -0.252 2.532 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 3.173 -1.101 2.958 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 3.897 -0.550 3.323 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.550 1.219 2.359 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 3.374 2.357 0.280 0.00 0.00 +0.017 C ATOM 34 C LIG 1 3.583 1.502 1.295 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 4.922 0.873 1.516 0.00 0.00 +0.240 C ATOM 36 N LIG 1 5.591 0.506 0.378 0.00 0.00 -0.311 N ATOM 37 H LIG 1 5.155 0.634 -0.524 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 5.316 0.649 2.656 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 6.874 -0.165 0.429 0.00 0.00 +0.108 C BRANCH 39 40 ATOM 40 C LIG 1 8.043 0.815 0.615 0.00 0.00 +0.006 C ATOM 41 C LIG 1 9.349 0.038 0.844 0.00 0.00 +0.005 C ATOM 42 C LIG 1 10.547 0.973 0.988 0.00 0.00 +0.000 C ATOM 43 C LIG 1 10.674 1.911 -0.207 0.00 0.00 +0.000 C ATOM 44 C LIG 1 9.385 2.691 -0.443 0.00 0.00 +0.000 C ATOM 45 C LIG 1 8.182 1.761 -0.590 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 46 ATOM 46 C LIG 1 2.310 -1.304 0.153 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 1.747 -2.433 -0.744 0.00 0.00 -0.009 C ATOM 48 C LIG 1 0.483 -2.017 -1.523 0.00 0.00 +0.003 C ATOM 49 C LIG 1 0.246 -2.826 -2.802 0.00 0.00 +0.000 C ATOM 50 C LIG 1 0.850 -4.220 -2.717 0.00 0.00 +0.000 C ATOM 51 C LIG 1 2.362 -4.165 -2.500 0.00 0.00 +0.000 C ATOM 52 C LIG 1 2.825 -2.932 -1.717 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 28 46 ENDBRANCH 1 28 TORSDOF 18