REMARK Name = BDB009553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.051 -1.275 -0.171 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.668 0.071 -0.030 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.260 0.660 -1.341 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.317 0.366 -2.505 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.113 -1.132 -2.674 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.347 -1.792 -1.391 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.948 -2.867 -1.503 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.755 0.074 1.052 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.721 1.034 2.078 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.713 1.058 3.060 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.745 0.123 3.025 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -4.965 0.152 4.238 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.797 -0.834 2.015 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.807 -0.857 1.030 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.555 2.153 -1.236 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -0.532 3.103 -1.082 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -0.838 4.459 -0.956 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.430 5.603 -0.745 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.161 4.891 -0.986 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.186 3.961 -1.142 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.886 2.602 -1.264 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.546 -1.869 1.068 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 0.250 -3.789 2.729 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.064 -3.317 1.293 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.089 -1.745 1.094 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 2.442 -0.361 0.977 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 3.850 -0.175 0.841 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 4.115 1.281 0.553 0.00 0.00 +0.081 C ATOM 29 C LIG 1 4.061 2.266 1.707 0.00 0.00 +0.025 C ATOM 30 C LIG 1 5.385 1.912 1.094 0.00 0.00 +0.025 C BRANCH 28 31 ATOM 31 C LIG 1 3.635 1.728 -0.732 0.00 0.00 +0.072 C ATOM 32 N LIG 1 3.242 2.081 -1.765 0.00 0.00 -0.196 NA ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -1.359 -1.888 -3.145 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -1.031 -2.992 -4.124 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -1.588 -3.098 -5.208 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -0.122 -3.893 -3.700 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 0.295 -3.723 -2.822 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12