REMARK Name = BDB043917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.748 -0.150 0.976 0.00 0.00 +0.217 C ATOM 2 N LIG 1 -0.924 1.029 0.281 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.140 1.391 -0.243 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.472 -0.510 1.896 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.017 1.957 0.591 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.762 2.753 1.895 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.815 3.970 1.831 0.00 0.00 -0.015 C ATOM 8 C LIG 1 0.613 3.613 1.424 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -0.792 4.663 3.199 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 -2.349 2.856 -0.632 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 O LIG 1 -3.355 3.822 -0.324 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -4.187 3.322 -0.162 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -2.742 2.066 -1.889 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 C LIG 1 -4.041 1.309 -1.720 0.00 0.00 +0.216 C ATOM 15 N LIG 1 -4.196 0.269 -2.611 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -3.344 -0.174 -2.936 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -4.900 1.641 -0.907 0.00 0.00 -0.276 OA BRANCH 15 18 ATOM 18 C LIG 1 -5.337 -0.632 -2.474 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 -4.946 -1.716 -1.449 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -6.014 -2.257 -0.763 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -6.875 -1.725 -0.753 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.781 -2.092 -1.314 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -5.805 -3.124 0.378 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 -5.856 -2.328 1.657 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -4.726 -1.620 2.088 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -4.772 -0.844 3.247 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.949 -0.767 3.986 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.081 -1.463 3.567 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.037 -2.237 2.406 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 -5.683 -1.306 -3.808 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 -6.024 -0.331 -4.953 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -7.254 0.523 -4.642 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -6.247 -1.112 -6.250 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 0.389 -1.015 0.442 0.00 0.00 +0.086 C BRANCH 34 35 ATOM 35 C LIG 1 -0.267 -2.273 -0.161 0.00 0.00 +0.048 C BRANCH 35 36 ATOM 36 C LIG 1 0.671 -3.051 -1.053 0.00 0.00 -0.047 A ATOM 37 C LIG 1 1.281 -4.226 -0.593 0.00 0.00 +0.003 A ATOM 38 C LIG 1 2.171 -4.925 -1.409 0.00 0.00 +0.000 A ATOM 39 C LIG 1 2.453 -4.463 -2.692 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.843 -3.302 -3.164 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.956 -2.598 -2.349 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 1.364 -1.349 1.577 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 2.348 -0.213 1.795 0.00 0.00 +0.154 C ATOM 44 O LIG 1 2.182 0.561 2.744 0.00 0.00 -0.295 OA BRANCH 43 45 ATOM 45 C LIG 1 3.446 0.049 0.734 0.00 0.00 +0.143 C BRANCH 45 46 ATOM 46 N LIG 1 4.392 1.011 1.288 0.00 0.00 -0.271 N ATOM 47 H LIG 1 4.070 1.962 1.411 0.00 0.00 +0.153 HD ATOM 48 C LIG 1 5.354 0.690 2.198 0.00 0.00 +0.401 C ATOM 49 O LIG 1 5.721 -0.440 2.480 0.00 0.00 -0.226 OA BRANCH 48 50 ATOM 50 O LIG 1 5.834 1.835 2.732 0.00 0.00 -0.446 OA BRANCH 50 51 ATOM 51 C LIG 1 6.901 1.688 3.676 0.00 0.00 +0.269 C BRANCH 51 52 ATOM 52 C LIG 1 8.201 2.048 3.005 0.00 0.00 -0.010 A ATOM 53 C LIG 1 8.941 1.069 2.325 0.00 0.00 +0.007 A ATOM 54 C LIG 1 10.132 1.403 1.680 0.00 0.00 +0.000 A ATOM 55 C LIG 1 10.591 2.720 1.700 0.00 0.00 +0.000 A ATOM 56 C LIG 1 9.859 3.703 2.365 0.00 0.00 +0.000 A ATOM 57 C LIG 1 8.667 3.370 3.011 0.00 0.00 +0.007 A ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 58 ATOM 58 C LIG 1 4.084 -1.217 0.141 0.00 0.00 +0.033 C BRANCH 58 60 ATOM 59 C LIG 1 5.825 -2.307 -1.309 0.00 0.00 +0.007 C ATOM 60 C LIG 1 5.216 -0.970 -0.879 0.00 0.00 -0.015 C ATOM 61 C LIG 1 4.728 -0.207 -2.111 0.00 0.00 +0.007 C ENDBRANCH 58 60 ENDBRANCH 45 58 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 25