REMARK Name = BDB005390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.224 -0.753 0.559 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.311 0.309 0.427 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.907 -0.223 0.721 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.326 0.176 0.861 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.904 -1.121 1.354 0.00 0.00 -0.248 N ATOM 6 C LIG 1 1.926 -2.136 1.475 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.070 -3.278 1.884 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.693 -1.519 1.064 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.611 -1.854 0.989 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.286 -1.269 1.707 0.00 0.00 +0.101 A ATOM 11 C LIG 1 4.992 -2.488 1.730 0.00 0.00 +0.235 A ATOM 12 N LIG 1 6.307 -2.603 2.027 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 6.981 -1.476 2.333 0.00 0.00 +0.134 A ATOM 14 C LIG 1 6.393 -0.229 2.349 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 7.298 1.173 2.750 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 5.039 -0.128 2.034 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 4.469 -3.682 1.346 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 3.548 -3.731 1.668 0.00 0.00 +0.294 HD ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.966 0.638 -0.435 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.993 -0.182 -1.578 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.597 0.257 -2.759 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.183 1.518 -2.811 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 4.922 2.061 -4.265 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 4.172 2.345 -1.690 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.567 1.907 -0.508 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -3.302 -0.304 -0.804 0.00 0.00 +0.230 A ATOM 27 C LIG 1 -2.667 -0.679 0.361 0.00 0.00 +0.097 A ATOM 28 C LIG 1 -3.530 -1.046 1.365 0.00 0.00 +0.131 A ATOM 29 N LIG 1 -4.876 -0.990 1.268 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 -5.407 -0.581 0.104 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -4.643 -0.233 -0.944 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 -6.794 -0.484 -0.010 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -7.289 -0.521 -1.377 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -7.532 -1.265 0.971 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 -3.250 0.276 -3.080 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -2.510 0.029 -1.888 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 -0.647 1.707 0.168 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.175 2.638 1.288 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -0.164 2.193 -1.197 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7