REMARK Name = BDB043380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 -1.285 -2.004 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.221 -0.984 -0.689 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.464 -1.159 0.038 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.604 -0.899 -2.946 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.352 -0.120 -0.325 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.953 1.349 -0.628 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.015 2.434 -0.336 0.00 0.00 -0.009 C ATOM 8 C LIG 1 1.433 3.839 -0.591 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.243 4.150 -2.077 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.530 3.941 -2.866 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.136 2.560 -2.628 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.313 2.267 -1.140 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.718 -0.350 1.164 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 0.572 0.027 1.958 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 0.880 0.072 2.884 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.071 -1.801 1.541 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 3.451 -2.376 1.147 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 4.441 -1.350 0.860 0.00 0.00 -0.278 N ATOM 19 H LIG 1 4.342 -0.755 0.049 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 5.720 -1.415 1.330 0.00 0.00 +0.401 C ATOM 21 O LIG 1 6.143 -2.231 2.133 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 6.444 -0.416 0.772 0.00 0.00 -0.450 OA BRANCH 22 23 ATOM 23 C LIG 1 7.831 -0.366 1.159 0.00 0.00 +0.240 C BRANCH 23 24 ATOM 24 C LIG 1 8.026 0.219 2.559 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 7.772 1.708 2.573 0.00 0.00 +0.044 A ATOM 26 N LIG 1 8.842 2.510 2.344 0.00 0.00 -0.260 NA ATOM 27 C LIG 1 8.624 3.841 2.319 0.00 0.00 +0.111 A ATOM 28 C LIG 1 7.380 4.421 2.494 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.293 3.586 2.725 0.00 0.00 +0.003 A ATOM 30 C LIG 1 6.487 2.211 2.770 0.00 0.00 +0.023 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 3.489 -3.523 0.100 0.00 0.00 +0.003 C ATOM 32 C LIG 1 3.148 -3.092 -1.325 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.611 -4.716 0.504 0.00 0.00 +0.009 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.374 -2.123 -2.175 0.00 0.00 +0.205 C BRANCH 34 35 ATOM 35 O LIG 1 -2.502 -1.346 -2.576 0.00 0.00 -0.355 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.925 -0.344 -1.638 0.00 0.00 +0.209 C BRANCH 36 37 ATOM 37 C LIG 1 -3.423 -0.864 -0.257 0.00 0.00 +0.245 C ATOM 38 N LIG 1 -3.654 0.071 0.769 0.00 0.00 -0.299 N ATOM 39 C LIG 1 -2.865 1.302 0.878 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -3.497 2.330 1.805 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -3.824 1.720 3.168 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -4.756 0.528 2.958 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -4.119 -0.499 2.035 0.00 0.00 +0.110 C ATOM 44 O LIG 1 -3.575 -2.070 -0.048 0.00 0.00 -0.273 OA BRANCH 41 45 ATOM 45 O LIG 1 -4.425 2.744 3.961 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 -4.614 2.383 5.325 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 -4.885 3.526 6.128 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 -6.122 4.138 5.788 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.999 0.534 -2.321 0.00 0.00 +0.076 C BRANCH 49 50 ATOM 50 C LIG 1 -5.334 -0.134 -2.558 0.00 0.00 -0.044 A ATOM 51 C LIG 1 -6.383 0.013 -1.639 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -7.610 -0.614 -1.859 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.803 -1.389 -2.999 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.768 -1.543 -3.919 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.540 -0.917 -3.700 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 -1.109 -3.200 -3.242 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 C LIG 1 -1.967 -4.462 -3.076 0.00 0.00 +0.003 C BRANCH 57 59 ATOM 58 C LIG 1 -3.758 -3.998 -4.821 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -3.458 -4.290 -3.360 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 25