REMARK Name = BDB043812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.380 -0.480 -1.830 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.933 0.140 -1.248 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.827 0.848 -1.965 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.853 -0.647 -0.924 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.860 -1.406 0.046 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.223 0.133 -0.531 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -3.946 -1.212 -0.788 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.489 -1.151 -0.772 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.077 -0.885 0.626 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.478 -1.468 0.839 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -8.275 -1.508 -0.455 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.594 -2.380 -1.509 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.073 -2.449 -1.355 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.089 0.530 0.973 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -3.253 3.392 2.374 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -3.242 3.748 1.048 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -3.764 4.727 0.544 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -2.521 2.829 0.333 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -2.170 1.744 1.209 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -2.320 2.328 2.602 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -2.658 5.278 3.856 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -3.712 4.269 3.433 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -2.648 -0.556 1.793 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -1.951 -1.040 1.296 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.510 -1.138 -1.178 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.282 -1.909 -0.555 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.811 -0.823 -1.468 0.00 0.00 +0.234 C ATOM 28 O LIG 1 3.104 -0.014 -2.350 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.879 -1.582 -0.655 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 5.188 -1.146 -1.140 0.00 0.00 -0.303 N ATOM 31 H LIG 1 5.199 -0.306 -1.711 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 6.321 -1.907 -0.997 0.00 0.00 +0.216 C ATOM 33 O LIG 1 6.316 -2.986 -0.415 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 7.564 -1.295 -1.637 0.00 0.00 +0.069 C ATOM 35 C LIG 1 7.941 0.017 -0.951 0.00 0.00 +0.017 C ATOM 36 C LIG 1 8.738 -2.270 -1.594 0.00 0.00 +0.017 C ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 3.714 -1.422 0.868 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 3.736 0.006 1.367 0.00 0.00 -0.045 A ATOM 39 C LIG 1 2.544 0.715 1.562 0.00 0.00 +0.007 A ATOM 40 C LIG 1 2.576 2.039 2.004 0.00 0.00 +0.046 A ATOM 41 C LIG 1 3.791 2.676 2.266 0.00 0.00 +0.120 A ATOM 42 C LIG 1 4.980 1.971 2.086 0.00 0.00 +0.046 A ATOM 43 C LIG 1 4.951 0.645 1.640 0.00 0.00 +0.007 A BRANCH 41 44 ATOM 44 O LIG 1 3.677 3.971 2.692 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 4.888 4.661 2.975 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.128 -0.977 -3.262 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.108 -2.465 -3.383 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.157 -3.182 -3.906 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.027 -2.806 -4.262 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.821 -4.503 -3.853 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.374 -4.674 -3.340 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.829 -3.416 -3.046 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17