REMARK Name = BDB009550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.013 0.076 1.138 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.799 -0.260 -0.061 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.976 -1.250 0.173 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.606 -2.293 1.228 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.150 -1.634 2.525 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.034 -0.726 2.276 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.931 -0.667 3.118 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.344 1.000 -0.742 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.051 1.972 -0.015 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.559 3.107 -0.652 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.368 3.276 -2.021 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.995 4.673 -2.805 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.673 2.321 -2.759 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.163 1.187 -2.123 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.443 -1.916 -1.120 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.703 -1.588 -1.651 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.141 -2.167 -2.842 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.685 -1.748 -3.476 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.338 -3.077 -3.523 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.086 -3.410 -3.010 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.640 -2.832 -1.818 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.187 0.973 0.913 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 2.205 3.227 1.591 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.205 2.132 1.935 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.526 0.198 0.858 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.409 0.838 -0.070 0.00 0.00 -0.378 OA BRANCH 26 27 ATOM 27 C LIG 1 4.688 0.210 -0.094 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 5.530 0.920 -1.103 0.00 0.00 +0.015 C ATOM 29 C LIG 1 5.430 0.574 -2.566 0.00 0.00 +0.006 C ATOM 30 C LIG 1 6.668 0.211 -1.792 0.00 0.00 +0.006 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -2.222 -0.844 3.284 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -3.208 -1.743 3.976 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -3.216 -2.961 3.993 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.159 -1.040 4.619 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -4.726 -1.723 5.036 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11