REMARK Name = BDB013297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.148 -1.032 0.583 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.788 0.120 0.486 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.293 -0.323 0.489 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.502 -1.728 -0.108 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.358 -2.127 -1.036 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.069 -2.150 -0.231 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.741 -3.067 -0.349 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.582 1.185 1.566 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.717 0.879 2.933 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.540 1.867 3.904 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.229 3.168 3.518 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.013 4.385 4.715 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.090 3.490 2.171 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.265 2.503 1.198 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.185 0.738 -0.158 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.856 1.664 0.661 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.655 2.662 0.102 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.459 3.786 1.127 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.803 2.756 -1.278 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.145 1.847 -2.103 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.339 0.848 -1.548 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.537 -0.825 1.096 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 3.147 -1.525 2.969 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.866 -1.844 2.211 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.590 -0.810 -0.041 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.663 0.065 0.312 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 4.795 -0.020 -0.560 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 4.524 0.429 -2.000 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 O LIG 1 4.119 1.800 -2.016 0.00 0.00 -0.381 OA ATOM 30 C LIG 1 3.858 2.257 -3.335 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -1.615 -3.489 -1.700 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -2.566 -3.378 -2.867 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -3.027 -2.334 -3.300 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.857 -4.580 -3.412 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -2.406 -5.331 -2.981 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12