REMARK Name = BDB029038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.006 -2.385 0.047 0.00 0.00 +0.202 A ATOM 2 N LIG 1 -4.024 -1.628 0.663 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -5.029 -2.269 1.492 0.00 0.00 +0.155 C ATOM 4 C LIG 1 -4.162 -0.240 0.488 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -4.989 0.450 1.078 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -3.237 0.310 -0.476 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -3.015 1.609 -1.013 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.979 1.482 -1.926 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -1.580 0.168 -1.945 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -2.328 -0.544 -1.048 0.00 0.00 +0.151 A ATOM 11 N LIG 1 -2.151 -1.858 -0.801 0.00 0.00 -0.197 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.682 2.874 -0.757 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -2.932 4.028 -0.495 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.574 5.252 -0.246 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.967 5.327 -0.262 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.713 4.173 -0.520 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.439 4.242 -0.557 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.079 2.954 -0.769 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -2.742 6.436 0.061 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.915 7.127 1.054 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -1.739 6.704 -0.832 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -1.729 6.295 -1.755 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -1.253 7.582 -0.697 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.594 6.529 -0.067 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.553 6.361 -0.004 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 7 12 BRANCH 1 26 ATOM 26 N LIG 1 -2.910 -3.745 0.342 0.00 0.00 -0.304 N ATOM 27 C LIG 1 -2.426 -4.615 -0.738 0.00 0.00 +0.132 C BRANCH 26 29 ATOM 28 C LIG 1 -3.120 -5.270 2.278 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -2.357 -4.108 1.661 0.00 0.00 +0.104 C ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 9 30 ATOM 30 C LIG 1 -0.541 -0.387 -2.793 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.836 -0.267 -2.171 0.00 0.00 +0.237 C ATOM 32 N LIG 1 0.963 -0.898 -0.945 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.106 -1.261 -0.521 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 1.731 0.334 -2.764 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.124 -0.973 -0.134 0.00 0.00 +0.057 A ATOM 36 C LIG 1 2.002 -1.422 1.181 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 0.483 -1.854 1.869 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 3.145 -1.498 1.956 0.00 0.00 +0.134 A ATOM 39 N LIG 1 4.380 -1.165 1.518 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 4.513 -0.721 0.252 0.00 0.00 +0.123 A ATOM 41 C LIG 1 3.400 -0.632 -0.593 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 5.784 -0.389 -0.241 0.00 0.00 -0.308 N ATOM 43 C LIG 1 6.936 -0.799 0.609 0.00 0.00 +0.097 C ATOM 44 C LIG 1 7.204 -2.296 0.443 0.00 0.00 +0.030 C ATOM 45 C LIG 1 8.198 -0.007 0.191 0.00 0.00 +0.182 C ATOM 46 O LIG 1 8.064 1.414 0.352 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 6.716 1.873 0.178 0.00 0.00 +0.179 C ATOM 48 C LIG 1 5.889 0.992 -0.771 0.00 0.00 +0.135 C ENDBRANCH 40 42 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 9 30 TORSDOF 9