REMARK Name = BDB012031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.208 1.116 -1.354 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.535 1.070 -0.124 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.746 0.512 -0.027 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -1.387 0.020 -1.170 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.729 0.086 -2.404 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.553 0.633 -2.497 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.734 -0.617 -1.129 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.531 -0.350 -0.033 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.303 0.446 0.551 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.102 -1.335 -2.054 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.877 -0.882 0.023 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -5.901 -0.076 -0.776 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -7.155 -0.475 -0.168 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -8.243 -0.763 -0.960 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -8.294 -0.387 -2.136 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.965 -0.637 1.282 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.456 -0.926 1.442 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.325 0.629 2.108 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.351 1.400 1.622 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.035 0.973 1.001 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.777 0.879 3.182 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.835 2.582 2.323 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.441 3.570 1.337 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.669 4.209 1.593 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.180 5.133 0.668 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.468 5.451 -0.487 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.241 4.840 -0.736 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.476 3.889 2.826 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -10.611 3.344 3.956 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.731 3.911 0.171 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -9.787 2.166 3.457 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.393 -1.632 -0.387 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -10.628 -1.068 -0.940 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -10.666 -1.031 -1.954 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -11.257 -0.027 -0.284 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -10.861 0.366 0.810 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -12.444 0.578 -1.062 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.925 1.738 -1.907 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -13.506 1.052 -0.155 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -14.192 1.590 -0.683 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -14.172 -0.044 0.533 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -9.246 -3.150 -0.739 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -9.194 -3.409 -2.259 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.451 -3.926 -0.163 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -7.973 -3.741 -0.104 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 2.607 1.680 -1.492 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 3.285 1.870 -0.248 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 5.879 -1.052 1.233 0.00 0.00 -0.045 A ATOM 49 C LIG 1 6.080 0.311 1.472 0.00 0.00 +0.007 A ATOM 50 C LIG 1 5.190 1.255 0.953 0.00 0.00 +0.046 A ATOM 51 C LIG 1 4.104 0.857 0.173 0.00 0.00 +0.121 A ATOM 52 C LIG 1 3.894 -0.501 -0.066 0.00 0.00 +0.046 A ATOM 53 C LIG 1 4.776 -1.449 0.465 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 6.819 -2.080 1.807 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 7.688 -2.793 0.760 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 8.940 -1.958 0.410 0.00 0.00 +0.237 C ATOM 57 N LIG 1 9.001 -1.254 -0.785 0.00 0.00 -0.284 N ATOM 58 C LIG 1 10.208 -0.436 -1.022 0.00 0.00 +0.166 C ATOM 59 C LIG 1 10.621 -0.465 -2.507 0.00 0.00 +0.059 C ATOM 60 C LIG 1 9.451 -0.357 -3.436 0.00 0.00 -0.027 C ATOM 61 C LIG 1 8.199 -0.560 -3.004 0.00 0.00 -0.012 C ATOM 62 C LIG 1 7.825 -0.943 -1.603 0.00 0.00 +0.135 C ATOM 63 O LIG 1 9.902 -1.981 1.193 0.00 0.00 -0.274 OA BRANCH 58 64 ATOM 64 C LIG 1 10.041 1.015 -0.499 0.00 0.00 +0.234 C ATOM 65 N LIG 1 11.202 1.762 -0.523 0.00 0.00 -0.307 N ATOM 66 H LIG 1 12.076 1.336 -0.800 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 8.976 1.479 -0.099 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 11.220 3.177 -0.184 0.00 0.00 +0.103 C ATOM 69 C LIG 1 12.637 3.575 0.178 0.00 0.00 -0.024 A ATOM 70 C LIG 1 13.460 4.287 -0.719 0.00 0.00 -0.042 A ATOM 71 C LIG 1 14.774 4.603 -0.343 0.00 0.00 +0.004 A ATOM 72 C LIG 1 15.275 4.207 0.897 0.00 0.00 +0.000 A ATOM 73 C LIG 1 14.468 3.494 1.780 0.00 0.00 +0.000 A ATOM 74 C LIG 1 12.942 4.785 -2.047 0.00 0.00 +0.035 C ATOM 75 C LIG 1 11.657 4.095 -2.495 0.00 0.00 +0.007 C ATOM 76 C LIG 1 13.159 3.178 1.423 0.00 0.00 +0.006 A ATOM 77 C LIG 1 10.661 4.021 -1.341 0.00 0.00 +0.027 C ENDBRANCH 65 68 ENDBRANCH 58 64 ENDBRANCH 55 56 BRANCH 55 79 ATOM 78 C LIG 1 7.521 -5.222 1.295 0.00 0.00 +0.230 C ATOM 79 N LIG 1 8.222 -4.042 1.325 0.00 0.00 -0.302 N ATOM 80 H LIG 1 9.115 -3.970 1.802 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 6.386 -5.290 0.824 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 8.219 -6.434 1.967 0.00 0.00 +0.137 C ATOM 83 C LIG 1 9.656 -6.609 1.482 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 7.392 -8.584 2.758 0.00 0.00 +0.101 C ATOM 85 N LIG 1 7.460 -7.662 1.633 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 6.509 -7.378 1.374 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 55 79 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20