REMARK Name = BDB043285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 -0.547 -2.092 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.254 -0.726 -1.100 0.00 0.00 -0.292 N ATOM 3 H LIG 1 -0.981 -0.478 -0.161 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 -2.575 -0.548 -1.448 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -2.958 -0.545 -2.615 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.547 -0.402 -0.281 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -3.534 -1.722 0.520 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -4.594 -1.847 1.597 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -5.972 -2.053 1.302 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -6.895 -2.134 2.377 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -8.264 -2.323 2.119 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -8.740 -2.442 0.816 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.852 -2.379 -0.248 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.442 -2.030 3.700 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.091 -1.854 3.981 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.488 -2.192 -0.008 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.175 -1.766 2.938 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.194 0.854 0.547 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -4.391 1.760 0.784 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -4.907 2.623 -0.227 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -6.058 3.401 0.061 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -6.600 4.252 -0.916 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -6.022 4.355 -2.180 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.891 3.610 -2.479 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.659 3.320 1.325 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.140 2.488 2.311 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.341 2.758 -1.517 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.014 1.718 2.043 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 1.504 0.971 -1.217 0.00 0.00 -0.307 N ATOM 30 H LIG 1 1.820 0.059 -0.896 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.308 0.914 -1.912 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.334 1.910 -2.230 0.00 0.00 -0.272 OA BRANCH 29 33 ATOM 33 C LIG 1 2.112 2.205 -0.741 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.667 2.159 -0.766 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 4.188 3.368 -0.202 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.139 3.391 -0.439 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 4.316 0.957 -0.071 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 6.344 -0.368 -0.094 0.00 0.00 -0.315 N ATOM 39 H LIG 1 5.725 -1.125 0.167 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 5.778 0.836 -0.459 0.00 0.00 +0.216 C ATOM 41 O LIG 1 6.402 1.743 -1.002 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 7.705 -0.695 -0.478 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 8.277 -1.865 0.338 0.00 0.00 +0.003 C ATOM 44 C LIG 1 7.619 -3.193 -0.048 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 10.346 -2.189 -1.185 0.00 0.00 +0.004 C ATOM 46 C LIG 1 9.813 -1.941 0.221 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 1.441 2.740 0.547 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 1.705 2.034 1.889 0.00 0.00 -0.015 C ATOM 49 C LIG 1 0.996 2.807 3.011 0.00 0.00 +0.007 C ATOM 50 C LIG 1 1.240 0.580 1.919 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 N LIG 1 0.780 -1.542 -1.684 0.00 0.00 -0.289 NA ATOM 52 H LIG 1 0.225 -2.307 -1.295 0.00 0.00 +0.124 HD BRANCH 51 53 ATOM 53 C LIG 1 1.504 -2.103 -2.843 0.00 0.00 +0.050 C ATOM 54 C LIG 1 2.355 -3.273 -2.339 0.00 0.00 +0.023 C ATOM 55 C LIG 1 2.404 -1.093 -3.557 0.00 0.00 +0.023 C ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 19