REMARK Name = BDB043888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.441 0.160 -0.884 0.00 0.00 +0.217 C ATOM 2 N LIG 1 0.437 1.533 -0.782 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.106 2.067 -1.445 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.198 -0.553 -0.233 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.376 2.269 0.080 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.649 3.668 -0.522 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.144 3.696 -1.985 0.00 0.00 -0.015 C ATOM 8 C LIG 1 3.393 2.848 -2.209 0.00 0.00 +0.007 C ATOM 9 C LIG 1 2.417 5.143 -2.406 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 0.814 2.367 1.537 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 O LIG 1 1.267 3.528 2.238 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 0.825 4.311 1.869 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 1.057 1.140 2.421 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 C LIG 1 2.520 0.764 2.575 0.00 0.00 +0.216 C ATOM 15 N LIG 1 2.893 -0.362 1.877 0.00 0.00 -0.304 N ATOM 16 H LIG 1 2.330 -0.588 1.050 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 3.296 1.387 3.295 0.00 0.00 -0.276 OA BRANCH 15 18 ATOM 18 C LIG 1 4.284 -0.791 1.844 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 5.014 -0.086 0.677 0.00 0.00 +0.234 C ATOM 20 N LIG 1 6.382 -0.003 0.840 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.812 -0.456 1.634 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.441 0.309 -0.336 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 7.247 0.469 -0.217 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 7.868 -0.693 -0.949 0.00 0.00 -0.030 A ATOM 25 C LIG 1 7.122 -1.410 -1.897 0.00 0.00 +0.005 A ATOM 26 C LIG 1 7.682 -2.502 -2.562 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.992 -2.889 -2.285 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.741 -2.188 -1.342 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.182 -1.097 -0.673 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 4.401 -2.314 1.665 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 4.276 -3.117 2.978 0.00 0.00 -0.015 C ATOM 32 C LIG 1 2.907 -2.975 3.643 0.00 0.00 +0.007 C ATOM 33 C LIG 1 4.562 -4.597 2.705 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.559 -0.432 -1.879 0.00 0.00 +0.082 C BRANCH 34 35 ATOM 35 C LIG 1 -1.997 -0.040 -1.520 0.00 0.00 +0.089 C BRANCH 35 36 ATOM 36 C LIG 1 -2.448 -0.596 -0.175 0.00 0.00 +0.154 C ATOM 37 O LIG 1 -1.845 -1.498 0.407 0.00 0.00 -0.295 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.723 0.024 0.417 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 N LIG 1 -4.521 -1.076 0.919 0.00 0.00 -0.271 N ATOM 40 H LIG 1 -4.131 -1.651 1.656 0.00 0.00 +0.153 HD ATOM 41 C LIG 1 -5.353 -1.763 0.087 0.00 0.00 +0.401 C ATOM 42 O LIG 1 -5.667 -1.395 -1.034 0.00 0.00 -0.226 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.729 -2.908 0.695 0.00 0.00 -0.445 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.577 -3.867 0.013 0.00 0.00 +0.107 C ATOM 45 C LIG 1 -7.948 -3.265 -0.317 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -5.884 -4.430 -1.232 0.00 0.00 +0.055 C ATOM 47 C LIG 1 -6.772 -5.005 1.025 0.00 0.00 +0.055 C ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 48 ATOM 48 C LIG 1 -3.321 1.024 1.510 0.00 0.00 +0.033 C BRANCH 48 49 ATOM 49 C LIG 1 -4.451 1.865 2.141 0.00 0.00 -0.009 C ATOM 50 C LIG 1 -5.206 1.117 3.258 0.00 0.00 +0.003 C ATOM 51 C LIG 1 -6.624 1.645 3.499 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -6.732 3.136 3.214 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -6.379 3.469 1.764 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -5.422 2.462 1.117 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 55 ATOM 55 C LIG 1 -0.087 -0.156 -3.331 0.00 0.00 +0.016 C BRANCH 55 57 ATOM 56 C LIG 1 -0.552 0.270 -5.763 0.00 0.00 +0.007 C ATOM 57 C LIG 1 -1.048 0.519 -4.331 0.00 0.00 -0.016 C ATOM 58 C LIG 1 -1.169 2.027 -4.117 0.00 0.00 +0.007 C ENDBRANCH 55 57 ENDBRANCH 34 55 ENDBRANCH 1 34 TORSDOF 24