REMARK Name = BDB054186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.818 -1.279 1.370 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.250 0.215 1.409 0.00 0.00 +0.020 C ATOM 3 C LIG 1 0.071 1.159 1.141 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.737 1.454 2.409 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.944 0.258 3.346 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.071 0.540 4.351 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.721 -0.819 4.572 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.607 -1.499 3.211 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.367 -0.942 2.645 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.656 -1.661 1.716 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.185 -2.638 1.169 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.995 -2.845 -0.148 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.033 -1.879 0.043 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.187 -1.976 -0.512 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.845 -3.100 0.709 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.984 -3.605 -1.507 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 2.131 -5.062 -1.252 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 2.934 -5.163 -0.622 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 0.973 -5.661 -0.595 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.968 -3.942 -3.830 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.837 -3.259 -2.474 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -3.853 -1.245 2.333 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.664 -0.311 1.340 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -2.701 -0.092 1.136 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.936 -1.776 2.565 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.595 -0.143 0.238 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -3.837 -0.532 -1.033 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -3.904 -1.854 -1.502 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.174 -2.249 -2.625 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.360 -1.333 -3.287 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.265 -0.024 -2.824 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.993 0.374 -1.701 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.218 1.253 0.194 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -6.088 1.589 -0.861 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.681 2.852 -0.932 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.427 3.799 0.057 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.587 3.481 1.121 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.992 2.218 1.192 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 2.450 0.511 0.473 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 3.143 1.847 0.776 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 4.287 2.022 -0.117 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 3.981 2.000 -1.089 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 4.974 3.285 0.139 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 6.100 3.494 -0.847 0.00 0.00 -0.033 A ATOM 45 C LIG 1 7.251 2.693 -0.786 0.00 0.00 +0.006 A ATOM 46 C LIG 1 8.297 2.883 -1.692 0.00 0.00 +0.020 A ATOM 47 C LIG 1 8.196 3.871 -2.668 0.00 0.00 +0.041 A ATOM 48 CL LIG 1 9.484 4.108 -3.783 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 7.057 4.668 -2.748 0.00 0.00 +0.020 A ATOM 50 C LIG 1 6.011 4.480 -1.840 0.00 0.00 +0.006 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13