REMARK Name = BDB031638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.993 -0.828 3.513 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.264 -1.039 4.363 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 1.480 -1.052 3.607 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 1.580 -2.164 2.707 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 3.027 -2.304 2.236 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 3.329 -1.301 1.261 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 4.702 -1.327 0.884 0.00 0.00 +0.256 C BRANCH 7 8 ATOM 8 C LIG 1 5.070 -0.347 -0.258 0.00 0.00 +0.246 C ATOM 9 N LIG 1 6.461 -0.137 -0.473 0.00 0.00 -0.269 N ATOM 10 C LIG 1 6.986 0.919 -1.326 0.00 0.00 +0.040 A ATOM 11 C LIG 1 8.382 1.183 -1.375 0.00 0.00 -0.014 A ATOM 12 C LIG 1 8.862 2.289 -2.111 0.00 0.00 +0.006 A ATOM 13 C LIG 1 8.005 3.090 -2.856 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.651 2.806 -2.866 0.00 0.00 +0.002 A ATOM 15 C LIG 1 9.371 0.343 -0.584 0.00 0.00 +0.108 C ATOM 16 C LIG 1 8.786 -1.037 -0.334 0.00 0.00 +0.037 C ATOM 17 C LIG 1 6.153 1.738 -2.110 0.00 0.00 +0.024 A ATOM 18 C LIG 1 7.434 -0.887 0.325 0.00 0.00 +0.115 C ATOM 19 O LIG 1 4.162 0.177 -0.904 0.00 0.00 -0.273 OA BRANCH 15 20 ATOM 20 C LIG 1 10.748 0.133 -1.224 0.00 0.00 +0.221 C ATOM 21 N LIG 1 11.752 -0.131 -0.304 0.00 0.00 -0.303 N ATOM 22 H LIG 1 11.451 -0.519 0.583 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 10.966 0.151 -2.431 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 13.065 -0.580 -0.763 0.00 0.00 +0.160 C ATOM 25 C LIG 1 13.764 -1.225 0.442 0.00 0.00 +0.240 C ATOM 26 O LIG 1 13.216 -2.087 1.130 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 14.983 -0.713 0.795 0.00 0.00 -0.255 N ATOM 28 H LIG 1 15.400 -1.158 1.605 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 15.271 0.625 0.720 0.00 0.00 +0.219 C ATOM 30 O LIG 1 16.061 1.144 1.504 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 14.490 1.432 -0.291 0.00 0.00 +0.098 C ATOM 32 C LIG 1 13.915 0.534 -1.375 0.00 0.00 +0.041 C ENDBRANCH 21 24 ENDBRANCH 15 20 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 O LIG 1 -1.387 -2.078 2.928 0.00 0.00 -0.376 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.665 -2.019 2.285 0.00 0.00 +0.178 C BRANCH 34 35 ATOM 35 C LIG 1 -2.651 -1.167 1.009 0.00 0.00 +0.132 C BRANCH 35 37 ATOM 36 C LIG 1 -5.066 -1.000 0.540 0.00 0.00 +0.216 C ATOM 37 N LIG 1 -3.800 -1.387 0.148 0.00 0.00 -0.313 N ATOM 38 H LIG 1 -3.620 -1.394 -0.849 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -5.328 -0.599 1.671 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.121 -1.224 -0.523 0.00 0.00 +0.130 C BRANCH 40 48 ATOM 41 C LIG 1 -12.360 2.619 2.178 0.00 0.00 +0.052 C ATOM 42 C LIG 1 -11.280 2.111 1.277 0.00 0.00 -0.008 A ATOM 43 C LIG 1 -11.145 0.845 0.723 0.00 0.00 -0.029 A ATOM 44 C LIG 1 -12.096 -0.286 0.989 0.00 0.00 +0.045 C ATOM 45 C LIG 1 -9.973 0.764 -0.139 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -9.620 -0.360 -1.023 0.00 0.00 +0.076 C ATOM 47 N LIG 1 -8.429 -0.846 -1.123 0.00 0.00 -0.271 NA ATOM 48 C LIG 1 -7.329 -0.307 -0.314 0.00 0.00 +0.183 C ATOM 49 C LIG 1 -7.029 1.098 -0.736 0.00 0.00 +0.163 A ATOM 50 N LIG 1 -7.936 2.125 -0.540 0.00 0.00 -0.275 N ATOM 51 C LIG 1 -7.237 3.265 -0.917 0.00 0.00 +0.135 A ATOM 52 C LIG 1 -7.762 4.651 -0.946 0.00 0.00 +0.088 C ATOM 53 N LIG 1 -6.036 2.924 -1.344 0.00 0.00 -0.134 NA ATOM 54 N LIG 1 -5.907 1.569 -1.235 0.00 0.00 -0.132 NA ATOM 55 C LIG 1 -9.227 1.928 -0.037 0.00 0.00 +0.097 A ATOM 56 S LIG 1 -9.992 3.144 0.846 0.00 0.00 -0.075 S BRANCH 46 57 ATOM 57 C LIG 1 -10.689 -0.940 -1.893 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -10.651 -2.308 -2.196 0.00 0.00 +0.011 A ATOM 59 C LIG 1 -11.631 -2.875 -3.015 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -12.641 -2.072 -3.543 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -13.849 -2.769 -4.550 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -12.677 -0.706 -3.264 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -11.699 -0.137 -2.443 0.00 0.00 +0.011 A ENDBRANCH 46 57 ENDBRANCH 40 48 ENDBRANCH 36 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16