REMARK Name = BDB009558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.177 0.797 0.867 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.953 0.589 -0.382 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.899 1.788 -0.693 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.745 2.129 0.540 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.809 2.506 1.684 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.714 1.478 1.964 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.233 1.386 3.095 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.646 -0.771 -0.442 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.341 -1.317 0.647 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.990 -2.551 0.542 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.952 -3.255 -0.657 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.753 -4.771 -0.787 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.269 -2.736 -1.752 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.620 -1.504 -1.645 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.690 1.651 -1.987 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.096 2.050 -3.197 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.784 1.913 -4.404 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.032 2.404 -5.872 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.067 1.378 -4.430 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.667 0.975 -3.239 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.984 1.109 -2.027 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.109 0.072 1.092 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 1.051 -2.547 1.107 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.955 -1.247 1.894 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.016 -0.032 -0.152 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.329 -0.437 0.240 0.00 0.00 -0.377 OA BRANCH 26 27 ATOM 27 C LIG 1 4.199 -0.573 -0.886 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 C LIG 1 5.569 -0.957 -0.383 0.00 0.00 +0.070 C ATOM 29 C LIG 1 5.759 -2.377 0.138 0.00 0.00 +0.019 C ATOM 30 C LIG 1 6.350 -1.992 -1.183 0.00 0.00 +0.019 C BRANCH 28 31 ATOM 31 C LIG 1 6.353 0.141 0.259 0.00 0.00 +0.219 C ATOM 32 O LIG 1 7.117 0.845 -0.385 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 6.120 0.311 1.589 0.00 0.00 -0.329 N ATOM 34 H LIG 1 5.300 -0.114 2.004 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 6.503 1.140 2.021 0.00 0.00 +0.145 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -2.555 2.914 2.962 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -3.195 1.767 3.696 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -3.479 0.669 3.251 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.505 2.093 4.966 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.887 1.272 5.342 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12