REMARK Name = BDB000417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.766 -0.739 0.150 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.048 -1.024 -1.266 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.933 -0.185 -1.833 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.381 -1.704 -1.628 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.382 0.290 0.314 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.852 -0.220 0.288 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 2.388 -0.743 1.662 0.00 0.00 -0.014 C ATOM 8 C LIG 1 1.669 -1.973 2.214 0.00 0.00 +0.007 C ATOM 9 C LIG 1 2.410 0.358 2.731 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.124 -1.198 -0.880 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 5.808 -0.717 -1.781 0.00 0.00 +0.162 A ATOM 12 C LIG 1 6.322 -2.009 -1.560 0.00 0.00 +0.162 A ATOM 13 C LIG 1 5.467 -3.022 -1.119 0.00 0.00 +0.049 A ATOM 14 C LIG 1 4.112 -2.759 -0.900 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.589 -1.482 -1.128 0.00 0.00 -0.043 A ATOM 16 C LIG 1 4.444 -0.470 -1.586 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 7.668 -2.167 -1.780 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 8.203 -3.478 -1.661 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.704 0.230 -2.208 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.445 1.601 -1.904 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 6.542 1.911 -0.412 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 7.888 1.498 0.177 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 7.396 0.906 2.424 0.00 0.00 +0.193 C ATOM 24 O LIG 1 7.967 1.877 1.554 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.083 -0.294 0.865 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -1.864 -0.204 2.275 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.488 0.666 2.485 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.675 1.027 0.334 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.014 1.429 0.999 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -5.039 0.296 0.912 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -5.328 -0.148 -0.357 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -4.872 0.264 -1.160 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.600 -0.150 1.909 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 -6.310 -1.194 -0.587 0.00 0.00 +0.126 C BRANCH 34 35 ATOM 35 C LIG 1 -7.748 -0.686 -0.442 0.00 0.00 +0.090 C ATOM 36 N LIG 1 -8.077 0.358 -1.381 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -7.591 1.244 -1.430 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -9.421 0.342 -1.696 0.00 0.00 +0.213 C ATOM 39 O LIG 1 -10.014 1.237 -2.271 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -10.021 -0.933 -1.156 0.00 0.00 +0.097 C ATOM 41 C LIG 1 -8.793 -1.749 -0.759 0.00 0.00 +0.033 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 -4.613 2.736 0.399 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -3.627 3.909 0.445 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -5.897 3.148 1.133 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20