REMARK Name = BDB038176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.135 -2.645 1.087 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -2.707 -3.918 1.447 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -3.780 -5.162 1.958 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -1.355 -4.141 1.401 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.460 -3.209 1.025 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.935 -2.007 0.660 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.247 -1.710 0.686 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.031 -1.059 0.216 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.318 -1.166 0.783 0.00 0.00 +0.123 C ATOM 10 C LIG 1 2.094 0.168 0.659 0.00 0.00 +0.103 C ATOM 11 N LIG 1 1.942 0.867 -0.635 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 0.494 1.099 -0.894 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.526 0.289 -0.047 0.00 0.00 +0.123 C BRANCH 11 14 ATOM 14 C LIG 1 2.544 0.126 -1.761 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 C LIG 1 4.079 -0.036 -1.681 0.00 0.00 +0.006 C ATOM 16 C LIG 1 4.603 -0.841 -2.892 0.00 0.00 +0.024 C ATOM 17 C LIG 1 5.760 -0.169 -3.628 0.00 0.00 +0.108 C ATOM 18 N LIG 1 6.776 0.325 -2.708 0.00 0.00 -0.298 N ATOM 19 C LIG 1 8.107 0.302 -3.126 0.00 0.00 +0.247 C ATOM 20 O LIG 1 8.476 -0.109 -4.222 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 6.310 1.125 -1.573 0.00 0.00 +0.108 C ATOM 22 C LIG 1 4.796 1.315 -1.553 0.00 0.00 +0.024 C BRANCH 19 23 ATOM 23 C LIG 1 9.147 0.797 -2.197 0.00 0.00 +0.039 A ATOM 24 C LIG 1 9.338 0.177 -0.954 0.00 0.00 +0.036 A ATOM 25 C LIG 1 10.312 0.648 -0.060 0.00 0.00 +0.038 A ATOM 26 C LIG 1 11.100 1.735 -0.473 0.00 0.00 +0.023 A ATOM 27 C LIG 1 10.931 2.330 -1.730 0.00 0.00 +0.003 A ATOM 28 C LIG 1 9.956 1.858 -2.599 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 N LIG 1 10.508 0.030 1.223 0.00 0.00 -0.255 N ATOM 30 C LIG 1 10.954 0.759 2.332 0.00 0.00 +0.313 C ATOM 31 O LIG 1 11.238 1.953 2.361 0.00 0.00 -0.252 OA ATOM 32 N LIG 1 11.058 0.043 3.502 0.00 0.00 -0.240 N ATOM 33 H LIG 1 11.349 0.579 4.307 0.00 0.00 +0.159 HD ATOM 34 C LIG 1 11.162 -1.314 3.623 0.00 0.00 +0.222 C ATOM 35 O LIG 1 11.491 -1.843 4.681 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 10.943 -2.097 2.366 0.00 0.00 +0.115 C ATOM 37 C LIG 1 10.012 -1.324 1.454 0.00 0.00 +0.124 C ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 38 ATOM 38 N LIG 1 -4.528 -2.374 1.096 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -5.035 -3.083 1.618 0.00 0.00 +0.154 HD BRANCH 38 47 ATOM 40 C LIG 1 -9.766 0.736 0.740 0.00 0.00 +0.186 A ATOM 41 C LIG 1 -9.188 2.091 0.409 0.00 0.00 +0.294 A ATOM 42 O LIG 1 -9.946 3.063 0.400 0.00 0.00 -0.264 OA ATOM 43 N LIG 1 -7.818 2.183 0.125 0.00 0.00 -0.303 N ATOM 44 C LIG 1 -6.943 1.068 0.364 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -7.496 -0.162 0.739 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -6.672 -1.280 0.976 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -5.276 -1.205 0.882 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -4.736 0.018 0.502 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -5.549 1.138 0.259 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -8.939 -0.309 0.885 0.00 0.00 +0.061 A BRANCH 43 51 ATOM 51 C LIG 1 -7.277 3.489 -0.312 0.00 0.00 +0.085 C ATOM 52 C LIG 1 -8.033 4.101 -1.502 0.00 0.00 +0.030 C ATOM 53 C LIG 1 -7.177 4.478 0.851 0.00 0.00 +0.030 C ENDBRANCH 43 51 BRANCH 40 54 ATOM 54 O LIG 1 -11.142 0.702 0.870 0.00 0.00 -0.477 OA BRANCH 54 55 ATOM 55 C LIG 1 -11.787 -0.461 1.349 0.00 0.00 +0.324 C BRANCH 55 59 ATOM 56 C LIG 1 -13.254 -3.662 -0.082 0.00 0.00 +0.128 C ATOM 57 N LIG 1 -12.881 -2.572 0.786 0.00 0.00 -0.316 N ATOM 58 H LIG 1 -13.522 -2.325 1.529 0.00 0.00 +0.148 HD ATOM 59 C LIG 1 -11.988 -1.608 0.346 0.00 0.00 +0.250 C ATOM 60 O LIG 1 -11.398 -1.689 -0.727 0.00 0.00 -0.272 OA ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 40 54 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 11