REMARK Name = BDB038201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.743 -3.020 -0.502 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.181 -1.852 -1.267 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.991 -1.046 -1.789 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.194 -1.139 -0.835 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.655 -2.590 -0.680 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.464 -3.613 -0.876 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.029 -4.277 0.226 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.775 -5.592 0.582 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.003 -6.711 1.021 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.458 -5.975 0.557 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.450 -5.155 0.201 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.759 -3.897 -0.141 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.024 -3.444 -0.119 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.364 -3.797 0.251 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.992 -4.482 -0.153 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.551 0.495 -0.923 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.796 1.676 -0.364 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.395 2.749 -0.275 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.458 1.499 0.008 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.883 0.183 0.068 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.633 -0.911 -0.391 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.113 -2.219 -0.332 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.831 -2.473 0.166 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.100 -1.385 0.638 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.612 -0.080 0.591 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.973 -0.714 -0.932 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.694 2.681 0.475 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.121 3.109 1.881 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.734 3.864 -0.503 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.818 0.783 -1.386 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.601 -0.247 -1.974 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.374 2.321 -2.432 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.118 1.654 -2.223 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.373 2.141 -1.728 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.974 0.292 -2.373 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.859 -0.448 -2.802 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -1.262 -0.341 -1.356 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.143 0.285 -0.397 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -3.148 -0.636 0.324 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -4.258 0.440 0.122 0.00 0.00 -0.022 C ATOM 41 C LIG 1 -5.576 -0.186 -0.354 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -6.799 0.539 0.207 0.00 0.00 +0.106 C ATOM 43 N LIG 1 -6.747 0.579 1.673 0.00 0.00 -0.328 N ATOM 44 C LIG 1 -5.438 0.793 2.304 0.00 0.00 +0.106 C ATOM 45 C LIG 1 -4.441 1.390 1.311 0.00 0.00 +0.026 C ATOM 46 C LIG 1 -3.355 1.026 -1.008 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 -7.909 0.583 2.448 0.00 0.00 +0.066 A ATOM 48 C LIG 1 -9.197 0.859 1.933 0.00 0.00 +0.156 A ATOM 49 F LIG 1 -9.336 1.193 0.635 0.00 0.00 -0.203 F ATOM 50 C LIG 1 -10.346 0.850 2.738 0.00 0.00 +0.074 A ATOM 51 C LIG 1 -10.227 0.589 4.105 0.00 0.00 +0.016 A ATOM 52 C LIG 1 -8.979 0.300 4.646 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.847 0.292 3.825 0.00 0.00 +0.026 A BRANCH 50 54 ATOM 54 C LIG 1 -11.707 1.102 2.193 0.00 0.00 +0.247 C ATOM 55 N LIG 1 -11.889 0.893 0.845 0.00 0.00 -0.300 N ATOM 56 H LIG 1 -11.102 0.566 0.290 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -12.622 1.428 2.944 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 -13.205 0.978 0.230 0.00 0.00 +0.160 C ATOM 59 C LIG 1 -13.236 0.062 -0.996 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -13.177 -1.165 -0.912 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -13.184 0.672 -2.224 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -13.157 0.049 -3.020 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -12.847 1.974 -2.492 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -12.585 2.325 -3.642 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -12.748 2.905 -1.313 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -13.580 2.413 -0.138 0.00 0.00 +0.041 C ENDBRANCH 55 58 ENDBRANCH 50 54 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12