REMARK Name = BDB052804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.539 -2.184 -2.174 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.009 -0.726 -2.222 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.231 -0.052 -3.591 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.554 -0.474 -4.204 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.594 -1.897 -4.502 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.292 -2.073 -5.459 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.844 -2.742 -3.573 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.455 -0.606 -1.842 0.00 0.00 -0.025 A ATOM 9 C LIG 1 0.856 0.233 -0.809 0.00 0.00 +0.116 A ATOM 10 N LIG 1 2.139 0.399 -0.410 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 3.115 -0.256 -1.072 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.795 -1.120 -2.117 0.00 0.00 +0.044 A ATOM 13 C LIG 1 1.466 -1.297 -2.504 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 N LIG 1 4.429 -0.089 -0.671 0.00 0.00 -0.312 N ATOM 15 C LIG 1 4.691 0.795 0.468 0.00 0.00 +0.151 C ATOM 16 C LIG 1 6.207 1.027 0.392 0.00 0.00 +0.192 C ATOM 17 C LIG 1 6.404 1.137 -1.117 0.00 0.00 +0.065 C ATOM 18 C LIG 1 5.481 0.057 -1.678 0.00 0.00 +0.110 C BRANCH 16 19 ATOM 19 O LIG 1 6.570 2.232 1.073 0.00 0.00 -0.484 OA BRANCH 19 20 ATOM 20 C LIG 1 7.882 2.232 1.480 0.00 0.00 +0.157 A ATOM 21 C LIG 1 8.317 1.495 2.589 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 7.226 0.552 3.543 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 9.659 1.543 2.993 0.00 0.00 +0.027 A ATOM 24 C LIG 1 10.579 2.346 2.307 0.00 0.00 -0.047 A ATOM 25 C LIG 1 12.004 2.433 2.770 0.00 0.00 +0.044 C ATOM 26 C LIG 1 10.134 3.120 1.230 0.00 0.00 +0.027 A ATOM 27 C LIG 1 8.795 3.067 0.824 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 8.308 4.084 -0.489 0.00 0.00 -0.080 Cl ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 30 ATOM 29 N LIG 1 -2.545 -2.400 0.121 0.00 0.00 -0.294 N ATOM 30 C LIG 1 -2.777 -2.252 -1.263 0.00 0.00 +0.221 C ATOM 31 O LIG 1 -3.916 -2.100 -1.708 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 -1.504 -3.311 0.571 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -0.124 -2.828 0.919 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -1.005 -3.379 1.992 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -3.728 -2.297 0.986 0.00 0.00 +0.144 C BRANCH 35 42 ATOM 36 C LIG 1 -6.313 0.452 0.371 0.00 0.00 +0.063 A ATOM 37 N LIG 1 -5.683 1.581 0.878 0.00 0.00 -0.142 N ATOM 38 O LIG 1 -6.244 2.722 0.875 0.00 0.00 -0.164 OA ATOM 39 C LIG 1 -4.417 1.453 1.418 0.00 0.00 +0.153 A ATOM 40 C LIG 1 -3.764 0.224 1.475 0.00 0.00 +0.065 A ATOM 41 CL LIG 1 -2.192 0.202 2.179 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -4.381 -0.925 0.978 0.00 0.00 -0.009 A ATOM 43 C LIG 1 -5.666 -0.794 0.429 0.00 0.00 +0.031 A BRANCH 36 44 ATOM 44 C LIG 1 -7.690 0.592 -0.221 0.00 0.00 +0.059 C BRANCH 44 45 ATOM 45 C LIG 1 -8.815 0.294 0.771 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -9.000 1.378 1.826 0.00 0.00 +0.160 C BRANCH 46 48 ATOM 47 C LIG 1 -10.380 1.984 3.636 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -10.100 0.993 2.656 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 42 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 12