REMARK Name = BDB020718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.888 -1.040 0.300 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.622 -1.226 1.037 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.664 -0.741 2.464 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.442 -1.782 0.384 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.262 -2.110 -1.000 0.00 0.00 -0.317 N ATOM 6 C LIG 1 0.936 -1.927 -1.695 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.784 -2.350 -2.999 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.539 -2.792 -3.120 0.00 0.00 +0.036 A ATOM 9 BR LIG 1 -1.292 -3.462 -4.697 0.00 0.00 -0.049 Br ATOM 10 C LIG 1 -1.165 -2.640 -1.910 0.00 0.00 +0.107 A ATOM 11 C LIG 1 2.036 -1.383 -0.992 0.00 0.00 +0.039 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 3.360 0.823 0.555 0.00 0.00 -0.307 N ATOM 13 H LIG 1 2.695 1.290 -0.046 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.111 -0.474 0.939 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.779 -1.118 1.734 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 4.474 1.582 1.087 0.00 0.00 +0.145 C BRANCH 16 23 ATOM 17 C LIG 1 9.607 0.102 -1.231 0.00 0.00 +0.063 C ATOM 18 C LIG 1 8.259 0.525 -0.735 0.00 0.00 +0.016 A ATOM 19 N LIG 1 8.091 0.613 0.623 0.00 0.00 -0.326 N ATOM 20 H LIG 1 8.863 0.415 1.248 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 6.928 0.996 1.242 0.00 0.00 +0.254 A ATOM 22 O LIG 1 6.884 1.141 2.460 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 5.748 1.268 0.351 0.00 0.00 +0.037 A ATOM 24 C LIG 1 5.939 1.228 -0.989 0.00 0.00 -0.039 A ATOM 25 C LIG 1 4.907 1.583 -2.022 0.00 0.00 +0.044 C ATOM 26 C LIG 1 7.229 0.831 -1.537 0.00 0.00 +0.024 A ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 4 27 ATOM 27 C LIG 1 -1.814 -2.161 0.987 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -1.899 -2.465 2.494 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 N LIG 1 -2.887 -1.266 0.513 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 -2.794 0.138 0.918 0.00 0.00 +0.086 C ATOM 31 C LIG 1 -4.022 0.659 1.663 0.00 0.00 +0.034 C ATOM 32 C LIG 1 -5.342 0.403 0.909 0.00 0.00 +0.059 C ATOM 33 C LIG 1 -5.257 -0.856 0.025 0.00 0.00 +0.034 C ATOM 34 C LIG 1 -4.231 -1.841 0.582 0.00 0.00 +0.086 C BRANCH 32 35 ATOM 35 N LIG 1 -5.861 1.612 0.251 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 -5.017 2.214 -0.779 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -5.951 3.183 -1.498 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -7.358 2.791 -1.064 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -7.182 1.460 -0.353 0.00 0.00 +0.085 C ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 6