REMARK Name = BDB038140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.150 -0.925 -3.509 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.886 -1.300 -4.170 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -2.005 -2.215 -3.279 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.859 -1.652 -1.926 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -3.182 -1.478 -1.276 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -4.405 -1.581 -2.224 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.592 2.280 -2.735 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.189 3.048 -3.813 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.610 4.703 -4.007 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.442 2.404 -4.765 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.092 1.107 -4.688 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.488 0.419 -3.605 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.234 0.981 -2.637 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.362 2.891 -1.709 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.011 3.560 -2.115 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -9.711 1.055 3.580 0.00 0.00 +0.138 C ATOM 17 N LIG 1 -8.347 0.763 3.173 0.00 0.00 -0.274 N ATOM 18 C LIG 1 -7.834 1.336 1.971 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -6.635 0.847 1.434 0.00 0.00 -0.024 A ATOM 20 C LIG 1 -6.143 1.355 0.215 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.826 2.349 -0.491 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -7.997 2.863 0.080 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -5.929 -0.292 2.107 0.00 0.00 +0.046 C ATOM 24 C LIG 1 -6.128 -0.215 3.603 0.00 0.00 +0.101 C ATOM 25 C LIG 1 -8.502 2.355 1.285 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.590 -0.098 3.963 0.00 0.00 +0.220 C ATOM 27 O LIG 1 -8.030 -0.677 4.959 0.00 0.00 -0.275 OA ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 28 ATOM 28 C LIG 1 -0.916 -2.364 -1.060 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 0.553 -2.317 -1.538 0.00 0.00 +0.006 C ATOM 30 C LIG 1 1.477 -3.008 -0.513 0.00 0.00 +0.024 C ATOM 31 C LIG 1 2.593 -2.113 0.021 0.00 0.00 +0.105 C ATOM 32 N LIG 1 3.316 -1.484 -1.085 0.00 0.00 -0.330 N ATOM 33 C LIG 1 2.514 -0.852 -2.147 0.00 0.00 +0.105 C ATOM 34 C LIG 1 1.022 -0.884 -1.827 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 C LIG 1 4.623 -1.020 -0.913 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.208 -0.867 0.358 0.00 0.00 +0.037 A ATOM 37 C LIG 1 6.512 -0.410 0.438 0.00 0.00 +0.051 A ATOM 38 C LIG 1 7.348 -0.139 1.605 0.00 0.00 +0.255 C ATOM 39 N LIG 1 8.562 0.281 1.130 0.00 0.00 -0.222 N ATOM 40 C LIG 1 8.565 0.361 -0.236 0.00 0.00 +0.254 C ATOM 41 O LIG 1 9.454 0.733 -0.980 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 6.976 -0.258 2.757 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 7.255 -0.104 -0.683 0.00 0.00 +0.050 A ATOM 44 C LIG 1 6.739 -0.239 -1.950 0.00 0.00 +0.015 A ATOM 45 C LIG 1 5.421 -0.704 -2.051 0.00 0.00 +0.024 A BRANCH 39 46 ATOM 46 C LIG 1 9.639 0.816 1.948 0.00 0.00 +0.171 C ATOM 47 C LIG 1 9.237 2.209 2.447 0.00 0.00 +0.240 C ATOM 48 O LIG 1 8.443 2.940 1.856 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 9.886 2.649 3.579 0.00 0.00 -0.255 N ATOM 50 H LIG 1 9.632 3.573 3.902 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 10.793 1.964 4.351 0.00 0.00 +0.219 C ATOM 52 O LIG 1 11.295 2.481 5.343 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 11.182 0.581 3.877 0.00 0.00 +0.098 C ATOM 54 C LIG 1 10.036 -0.077 3.120 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7