REMARK Name = BDB010624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.525 -1.247 0.245 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.004 -0.993 1.497 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -1.118 -0.981 2.320 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.087 -0.705 3.634 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.152 -0.435 4.073 0.00 0.00 +0.202 A ATOM 6 N LIG 1 1.297 -0.430 3.365 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.251 -1.283 1.635 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 1.243 -0.725 2.047 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.871 -1.535 0.405 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 0.246 -0.104 5.513 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.871 -0.107 6.261 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.808 -0.314 5.954 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.507 0.225 7.505 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.250 0.328 8.467 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.851 0.432 7.520 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.309 0.205 6.182 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 2.505 -0.737 1.324 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.166 0.470 1.021 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.360 0.524 0.282 0.00 0.00 +0.032 A ATOM 20 C LIG 1 4.898 -0.705 -0.123 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.280 -1.915 0.199 0.00 0.00 +0.043 A ATOM 22 CL LIG 1 4.984 -3.398 -0.323 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 3.092 -1.939 0.920 0.00 0.00 +0.030 A BRANCH 19 24 ATOM 24 N LIG 1 4.952 1.722 -0.044 0.00 0.00 -0.330 N ATOM 25 C LIG 1 6.131 1.854 -0.897 0.00 0.00 +0.105 C ATOM 26 C LIG 1 6.242 3.358 -1.132 0.00 0.00 +0.020 C ATOM 27 C LIG 1 5.717 3.943 0.167 0.00 0.00 +0.020 C ATOM 28 C LIG 1 4.561 3.012 0.524 0.00 0.00 +0.105 C ENDBRANCH 19 24 ENDBRANCH 8 17 BRANCH 9 29 ATOM 29 N LIG 1 -2.660 -1.933 -0.624 0.00 0.00 -0.289 N ATOM 30 C LIG 1 -4.009 -1.343 -0.773 0.00 0.00 +0.132 C ATOM 31 C LIG 1 -4.349 -1.399 -2.301 0.00 0.00 +0.187 C ATOM 32 O LIG 1 -4.044 -2.630 -2.989 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -3.654 -3.684 -2.110 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -2.480 -3.277 -1.203 0.00 0.00 +0.136 C BRANCH 30 35 ATOM 35 C LIG 1 -5.121 -1.922 0.113 0.00 0.00 -0.025 A ATOM 36 C LIG 1 -6.428 -1.407 -0.007 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.479 -1.892 0.777 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.245 -2.892 1.714 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.959 -3.396 1.874 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.909 -2.911 1.087 0.00 0.00 +0.005 A ENDBRANCH 30 35 ENDBRANCH 9 29 BRANCH 1 41 ATOM 41 C LIG 1 0.166 -1.070 -1.022 0.00 0.00 +0.128 C BRANCH 41 46 ATOM 42 C LIG 1 0.698 4.112 -3.702 0.00 0.00 +0.007 C ATOM 43 C LIG 1 0.411 2.655 -3.344 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -0.622 2.569 -2.214 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -0.885 1.124 -1.791 0.00 0.00 +0.005 C ATOM 46 C LIG 1 0.414 0.404 -1.396 0.00 0.00 +0.009 C ATOM 47 C LIG 1 1.435 0.485 -2.542 0.00 0.00 +0.005 C ATOM 48 C LIG 1 1.705 1.930 -2.956 0.00 0.00 +0.003 C ENDBRANCH 41 46 ENDBRANCH 1 41 TORSDOF 7