REMARK Name = BDB019653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.757 1.258 -0.829 0.00 0.00 +0.077 A ATOM 2 N LIG 1 0.593 1.139 -0.760 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 1.149 -0.001 -1.260 0.00 0.00 +0.126 A ATOM 4 C LIG 1 0.425 -1.026 -1.847 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -0.961 -0.888 -1.937 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.552 0.271 -1.417 0.00 0.00 +0.033 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.436 2.570 0.545 0.00 0.00 +0.224 A ATOM 8 C LIG 1 -1.306 2.508 -0.281 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -0.686 3.737 -0.572 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.186 4.939 -0.065 0.00 0.00 -0.031 A ATOM 11 C LIG 1 -0.554 6.251 -0.405 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -2.329 4.872 0.717 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -2.958 3.721 1.036 0.00 0.00 -0.221 NA BRANCH 7 15 ATOM 14 C LIG 1 -4.144 1.539 1.787 0.00 0.00 +0.279 C ATOM 15 O LIG 1 -3.048 1.379 0.891 0.00 0.00 -0.479 OA ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 16 ATOM 16 C LIG 1 2.637 -0.113 -1.128 0.00 0.00 +0.263 C ATOM 17 N LIG 1 3.227 0.958 -0.492 0.00 0.00 -0.306 N ATOM 18 H LIG 1 2.588 1.644 -0.100 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 3.251 -1.090 -1.541 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 C LIG 1 4.614 0.966 -0.106 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 4.773 0.516 1.324 0.00 0.00 -0.029 A ATOM 22 C LIG 1 4.818 -0.853 1.633 0.00 0.00 +0.026 A ATOM 23 C LIG 1 4.936 -1.284 2.958 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 4.985 -2.986 3.251 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 5.005 -0.344 3.991 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 5.152 -0.797 5.652 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.953 1.021 3.692 0.00 0.00 +0.022 A ATOM 28 C LIG 1 4.833 1.449 2.368 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 5 29 ATOM 29 C LIG 1 -1.802 -1.984 -2.540 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 N LIG 1 -1.924 -3.065 -1.584 0.00 0.00 -0.313 N ATOM 31 H LIG 1 -2.141 -2.750 -0.646 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.595 -4.186 -1.923 0.00 0.00 +0.176 C ATOM 33 N LIG 1 -2.798 -5.039 -0.885 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -1.994 -5.122 -0.273 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -3.254 -6.290 -1.457 0.00 0.00 +0.127 C ATOM 36 C LIG 1 -3.676 -5.849 -2.862 0.00 0.00 +0.163 C ATOM 37 N LIG 1 -3.023 -4.532 -3.099 0.00 0.00 -0.255 NA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8