REMARK Name = BDB016824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.797 1.028 -0.262 0.00 0.00 +0.143 A ATOM 2 N LIG 1 2.059 -0.109 -0.597 0.00 0.00 -0.328 N ATOM 3 C LIG 1 2.561 -1.370 -1.085 0.00 0.00 +0.150 C ATOM 4 C LIG 1 0.759 0.228 -0.433 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -0.575 -0.377 -0.547 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.433 0.812 -0.188 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.630 1.966 0.114 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -0.973 3.094 0.427 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.733 1.528 -0.058 0.00 0.00 +0.150 A ATOM 10 N LIG 1 1.983 2.043 0.030 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.830 0.779 -0.229 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.521 -0.281 -0.704 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.915 -0.267 -0.721 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -5.682 0.794 -0.280 0.00 0.00 +0.203 A ATOM 15 N LIG 1 -6.957 0.503 -0.439 0.00 0.00 -0.126 NA ATOM 16 N LIG 1 -7.042 -0.758 -0.981 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.989 1.927 0.233 0.00 0.00 +0.166 A ATOM 18 C LIG 1 -5.819 -1.218 -1.144 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -5.448 -2.542 -1.688 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.635 1.911 0.258 0.00 0.00 +0.074 A BRANCH 17 21 ATOM 21 O LIG 1 -5.820 2.933 0.665 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -5.223 4.119 1.171 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 6 11 BRANCH 5 23 ATOM 23 C LIG 1 -0.743 -1.573 0.376 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -0.834 -1.425 1.771 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.974 -2.542 2.599 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.018 -3.816 2.042 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -1.188 -5.191 3.061 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.920 -3.985 0.663 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.780 -2.870 -0.166 0.00 0.00 +0.007 A ENDBRANCH 5 23 BRANCH 1 33 ATOM 30 C LIG 1 6.998 1.292 -0.263 0.00 0.00 +0.214 A ATOM 31 N LIG 1 6.430 0.229 0.346 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 5.076 0.185 0.343 0.00 0.00 +0.126 A ATOM 33 C LIG 1 4.255 1.128 -0.269 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.884 2.219 -0.872 0.00 0.00 +0.018 A ATOM 35 C LIG 1 6.275 2.303 -0.875 0.00 0.00 +0.068 A BRANCH 30 37 ATOM 36 C LIG 1 9.046 0.372 0.394 0.00 0.00 +0.279 C ATOM 37 O LIG 1 8.372 1.415 -0.302 0.00 0.00 -0.480 OA ENDBRANCH 30 37 ENDBRANCH 1 33 TORSDOF 5