REMARK Name = BDB064771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.750 -2.789 -0.875 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.516 -3.078 -0.046 0.00 0.00 +0.026 C ATOM 3 C LIG 1 1.470 -1.892 0.026 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.876 -1.447 -1.309 0.00 0.00 -0.297 N ATOM 5 C LIG 1 3.121 -0.898 -1.618 0.00 0.00 +0.249 C ATOM 6 O LIG 1 3.507 -0.688 -2.770 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.926 -1.643 -2.409 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.516 -1.671 -1.914 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.058 -0.585 -0.522 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.737 0.360 0.451 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.563 1.012 0.429 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.633 0.644 1.476 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.871 -0.005 1.517 0.00 0.00 +0.007 A ATOM 14 C LIG 1 6.236 -0.920 0.514 0.00 0.00 -0.041 A ATOM 15 C LIG 1 5.309 -1.218 -0.500 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 7.587 -1.609 0.538 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 8.746 -0.665 0.829 0.00 0.00 +0.074 A ATOM 18 C LIG 1 9.213 0.287 -0.215 0.00 0.00 +0.011 A ATOM 19 C LIG 1 10.237 1.163 0.136 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.711 2.113 -0.778 0.00 0.00 +0.014 A ATOM 21 C LIG 1 10.162 2.179 -2.059 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.146 1.296 -2.421 0.00 0.00 +0.001 A ATOM 23 C LIG 1 10.826 1.074 1.480 0.00 0.00 +0.272 A ATOM 24 O LIG 1 11.747 1.809 1.830 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 10.294 0.117 2.310 0.00 0.00 -0.242 N ATOM 26 H LIG 1 10.685 0.054 3.242 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.671 0.350 -1.506 0.00 0.00 +0.010 A ATOM 28 N LIG 1 9.274 -0.728 2.015 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -1.964 -2.475 0.017 0.00 0.00 +0.235 C BRANCH 29 30 ATOM 30 O LIG 1 -1.784 -1.200 0.643 0.00 0.00 -0.470 OA BRANCH 30 33 ATOM 31 C LIG 1 -4.651 0.360 2.316 0.00 0.00 +0.191 A ATOM 32 S LIG 1 -3.339 0.850 1.348 0.00 0.00 +0.007 S ATOM 33 C LIG 1 -2.845 -0.787 1.335 0.00 0.00 +0.278 A ATOM 34 N LIG 1 -3.589 -1.586 2.064 0.00 0.00 -0.102 NA ATOM 35 N LIG 1 -4.611 -0.895 2.688 0.00 0.00 -0.122 NA BRANCH 31 37 ATOM 36 C LIG 1 -6.028 2.421 2.183 0.00 0.00 +0.252 C ATOM 37 N LIG 1 -5.598 1.246 2.755 0.00 0.00 -0.259 N ATOM 38 H LIG 1 -6.059 0.994 3.616 0.00 0.00 +0.157 HD ATOM 39 O LIG 1 -6.539 3.283 2.895 0.00 0.00 -0.270 OA BRANCH 36 41 ATOM 40 C LIG 1 -6.440 1.751 -0.274 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.985 2.657 0.715 0.00 0.00 +0.063 A ATOM 42 C LIG 1 -5.534 3.908 0.304 0.00 0.00 +0.124 A ATOM 43 N LIG 1 -5.445 4.302 -0.994 0.00 0.00 -0.259 NA ATOM 44 C LIG 1 -5.870 3.429 -1.941 0.00 0.00 +0.039 A ATOM 45 C LIG 1 -5.773 3.863 -3.380 0.00 0.00 +0.065 C ATOM 46 C LIG 1 -6.359 2.163 -1.623 0.00 0.00 +0.032 A BRANCH 40 48 ATOM 47 C LIG 1 -8.129 0.222 0.830 0.00 0.00 +0.128 A ATOM 48 C LIG 1 -6.986 0.408 0.028 0.00 0.00 +0.026 A ATOM 49 C LIG 1 -6.310 -0.740 -0.459 0.00 0.00 +0.032 A ATOM 50 C LIG 1 -6.708 -2.021 -0.090 0.00 0.00 +0.042 A ATOM 51 CL LIG 1 -5.823 -3.400 -0.635 0.00 0.00 -0.084 Cl ATOM 52 C LIG 1 -7.805 -2.190 0.745 0.00 0.00 +0.023 A ATOM 53 C LIG 1 -8.524 -1.072 1.189 0.00 0.00 +0.047 A BRANCH 47 55 ATOM 54 C LIG 1 -9.736 1.266 2.246 0.00 0.00 +0.277 C ATOM 55 O LIG 1 -8.799 1.366 1.188 0.00 0.00 -0.495 OA ENDBRANCH 47 55 ENDBRANCH 40 48 ENDBRANCH 36 41 ENDBRANCH 31 37 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10