REMARK Name = BDB038118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.491 2.699 -0.090 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.442 1.316 0.403 0.00 0.00 +0.126 C ATOM 3 C LIG 1 1.334 1.124 1.486 0.00 0.00 +0.071 C ATOM 4 C LIG 1 1.290 -0.336 1.948 0.00 0.00 +0.026 C ATOM 5 N LIG 1 -0.011 1.673 1.113 0.00 0.00 -0.294 NA ATOM 6 C LIG 1 0.203 3.115 0.779 0.00 0.00 +0.071 C ATOM 7 C LIG 1 -1.098 3.892 0.548 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.201 3.334 -0.389 0.00 0.00 +0.126 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 5.646 2.509 -1.805 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.511 3.487 -2.781 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 6.755 3.891 -3.897 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 4.311 4.153 -2.804 0.00 0.00 +0.137 A ATOM 13 N LIG 1 3.307 3.906 -1.942 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 3.494 2.942 -1.025 0.00 0.00 +0.220 A ATOM 15 N LIG 1 4.634 2.231 -0.954 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 6.868 1.787 -1.726 0.00 0.00 -0.298 N ATOM 17 H LIG 1 7.647 2.425 -1.863 0.00 0.00 +0.154 HD BRANCH 16 26 ATOM 18 C LIG 1 10.723 -1.803 1.395 0.00 0.00 +0.186 A ATOM 19 C LIG 1 9.726 -2.873 1.777 0.00 0.00 +0.293 A ATOM 20 O LIG 1 10.120 -3.851 2.417 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 8.401 -2.705 1.381 0.00 0.00 -0.308 N ATOM 22 C LIG 1 7.435 -3.724 1.764 0.00 0.00 +0.152 C ATOM 23 C LIG 1 7.977 -1.580 0.617 0.00 0.00 +0.052 A ATOM 24 C LIG 1 8.921 -0.620 0.237 0.00 0.00 +0.004 A ATOM 25 C LIG 1 8.533 0.487 -0.537 0.00 0.00 +0.033 A ATOM 26 C LIG 1 7.199 0.680 -0.920 0.00 0.00 +0.033 A ATOM 27 C LIG 1 6.268 -0.288 -0.543 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.647 -1.402 0.218 0.00 0.00 +0.028 A ATOM 29 C LIG 1 10.314 -0.760 0.654 0.00 0.00 +0.061 A BRANCH 18 30 ATOM 30 O LIG 1 12.010 -2.012 1.859 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.013 -1.041 1.604 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.184 -2.609 -1.663 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.599 -2.346 -0.373 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.275 -3.122 0.196 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.588 -1.088 0.186 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.024 -0.085 -0.374 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 16 26 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 37 ATOM 37 C LIG 1 -0.675 0.915 0.036 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -1.773 -0.045 0.563 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -2.389 -0.809 -0.630 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.861 -1.150 -0.405 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -4.647 0.086 -0.223 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -3.986 1.188 0.498 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -2.862 0.669 1.387 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -5.986 -0.188 0.097 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -6.866 -0.558 -0.935 0.00 0.00 +0.069 A ATOM 46 C LIG 1 -8.219 -0.845 -0.695 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -8.709 -0.764 0.623 0.00 0.00 +0.078 A ATOM 48 C LIG 1 -7.828 -0.420 1.662 0.00 0.00 +0.018 A ATOM 49 C LIG 1 -6.486 -0.135 1.400 0.00 0.00 +0.024 A BRANCH 47 50 ATOM 50 C LIG 1 -10.128 -1.038 1.023 0.00 0.00 +0.248 C ATOM 51 N LIG 1 -11.083 -1.026 0.029 0.00 0.00 -0.300 N ATOM 52 H LIG 1 -10.716 -1.106 -0.918 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -10.409 -1.256 2.198 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 -12.433 -1.520 0.264 0.00 0.00 +0.160 C ATOM 55 C LIG 1 -13.114 -1.682 -1.100 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.736 -2.506 -1.934 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.076 -0.759 -1.430 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.459 -0.848 -2.361 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.277 0.459 -0.836 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -14.922 1.337 -1.404 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.602 0.688 0.494 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.274 -0.629 1.178 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 47 50 BRANCH 46 63 ATOM 63 O LIG 1 -9.102 -1.213 -1.678 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 -8.595 -1.387 -2.999 0.00 0.00 +0.277 C ENDBRANCH 46 63 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12