REMARK Name = BDB003417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.492 0.992 0.204 0.00 0.00 +0.022 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 4.597 0.513 -1.079 0.00 0.00 -0.328 N ATOM 3 C LIG 1 3.979 -0.662 -0.441 0.00 0.00 +0.105 C ATOM 4 C LIG 1 2.450 -0.551 -0.414 0.00 0.00 +0.022 C ATOM 5 C LIG 1 2.016 0.853 0.034 0.00 0.00 -0.007 C ATOM 6 C LIG 1 2.617 1.949 -0.874 0.00 0.00 +0.022 C ATOM 7 C LIG 1 3.703 1.413 -1.806 0.00 0.00 +0.105 C BRANCH 2 15 ATOM 8 N LIG 1 10.299 0.318 0.594 0.00 0.00 -0.222 N ATOM 9 C LIG 1 9.289 -0.552 0.284 0.00 0.00 +0.255 C ATOM 10 O LIG 1 9.303 -1.768 0.258 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 8.123 0.262 -0.052 0.00 0.00 +0.051 A ATOM 12 C LIG 1 8.504 1.585 0.025 0.00 0.00 +0.052 A ATOM 13 C LIG 1 7.625 2.606 -0.248 0.00 0.00 +0.054 A ATOM 14 C LIG 1 6.324 2.242 -0.608 0.00 0.00 +0.145 A ATOM 15 C LIG 1 5.887 0.885 -0.704 0.00 0.00 +0.066 A ATOM 16 F LIG 1 5.464 3.251 -0.823 0.00 0.00 -0.204 F ATOM 17 C LIG 1 6.841 -0.114 -0.411 0.00 0.00 +0.039 A ATOM 18 C LIG 1 9.909 1.618 0.417 0.00 0.00 +0.255 C ATOM 19 O LIG 1 10.559 2.636 0.552 0.00 0.00 -0.270 OA BRANCH 8 26 ATOM 20 O LIG 1 15.018 -2.490 0.725 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 14.014 -1.787 0.775 0.00 0.00 +0.219 C ATOM 22 N LIG 1 13.487 -1.223 -0.360 0.00 0.00 -0.255 N ATOM 23 H LIG 1 13.937 -1.478 -1.229 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 12.343 -0.466 -0.475 0.00 0.00 +0.240 C ATOM 25 O LIG 1 11.942 -0.106 -1.581 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 11.681 -0.061 0.846 0.00 0.00 +0.171 C ATOM 27 C LIG 1 11.851 -1.171 1.879 0.00 0.00 +0.041 C ATOM 28 C LIG 1 13.335 -1.442 2.081 0.00 0.00 +0.098 C ENDBRANCH 8 26 ENDBRANCH 2 15 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 -0.337 0.667 -1.042 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 N LIG 1 -1.763 0.889 -0.799 0.00 0.00 -0.285 N ATOM 31 C LIG 1 -2.529 -0.168 -0.304 0.00 0.00 +0.309 C ATOM 32 O LIG 1 -1.986 -1.244 -0.051 0.00 0.00 -0.252 OA ATOM 33 N LIG 1 -3.902 0.081 -0.140 0.00 0.00 -0.255 N ATOM 34 C LIG 1 -4.500 1.320 -0.633 0.00 0.00 +0.117 C ATOM 35 C LIG 1 -3.571 2.496 -0.442 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -2.300 2.181 -1.183 0.00 0.00 +0.111 C BRANCH 33 37 ATOM 37 C LIG 1 -4.793 -0.929 0.378 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -6.146 -0.967 -0.006 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -7.047 -1.922 0.508 0.00 0.00 -0.013 A ATOM 40 C LIG 1 -6.568 -2.862 1.428 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -5.233 -2.845 1.822 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -4.358 -1.888 1.302 0.00 0.00 +0.023 A BRANCH 39 43 ATOM 43 C LIG 1 -8.449 -1.946 0.071 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -9.379 -0.938 0.368 0.00 0.00 +0.061 A ATOM 45 CL LIG 1 -8.990 0.455 1.291 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 -10.710 -1.030 -0.088 0.00 0.00 +0.041 A ATOM 47 C LIG 1 -11.007 -2.164 -0.841 0.00 0.00 +0.140 A ATOM 48 N LIG 1 -12.319 -2.105 -1.225 0.00 0.00 -0.346 N ATOM 49 H LIG 1 -12.768 -2.814 -1.786 0.00 0.00 +0.167 HD ATOM 50 C LIG 1 -12.893 -0.959 -0.745 0.00 0.00 +0.089 A ATOM 51 N LIG 1 -10.183 -3.173 -1.171 0.00 0.00 -0.237 NA ATOM 52 C LIG 1 -11.927 -0.291 -0.025 0.00 0.00 -0.016 A ATOM 53 C LIG 1 -8.926 -3.014 -0.690 0.00 0.00 +0.123 A BRANCH 52 54 ATOM 54 C LIG 1 -12.160 1.060 0.695 0.00 0.00 +0.021 C ATOM 55 C LIG 1 -13.487 1.347 1.352 0.00 0.00 +0.009 C ATOM 56 C LIG 1 -12.281 1.069 2.198 0.00 0.00 +0.009 C ENDBRANCH 52 54 ENDBRANCH 39 43 ENDBRANCH 33 37 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 8