REMARK Name = BDB026763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.059 0.843 -0.027 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.246 0.076 -1.275 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.145 -1.000 -1.525 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.137 -0.355 -1.445 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 1.383 0.197 -0.149 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.263 1.149 0.358 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.502 2.092 1.114 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.646 -0.471 -1.539 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -3.171 -0.404 -2.843 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -4.440 -0.913 -3.133 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -5.198 -1.499 -2.124 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -6.760 -2.124 -2.481 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -4.698 -1.580 -0.829 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.429 -1.071 -0.539 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.145 -2.313 -0.749 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.549 -2.425 0.590 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.508 -3.655 1.254 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.046 -4.788 0.591 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.003 -6.300 1.410 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.383 -4.699 -0.728 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.340 -3.469 -1.390 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.088 1.850 0.358 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -2.303 1.893 1.885 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -2.861 2.780 2.514 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.929 0.762 2.527 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -2.111 0.967 3.468 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -1.815 3.247 -0.242 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -4.194 4.178 -0.051 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -3.025 3.852 -0.966 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.755 0.907 -0.215 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 C LIG 1 3.597 0.777 1.043 0.00 0.00 -0.020 A ATOM 32 C LIG 1 4.494 -0.278 1.317 0.00 0.00 +0.091 A ATOM 33 C LIG 1 5.192 -0.321 2.538 0.00 0.00 +0.027 A ATOM 34 C LIG 1 5.030 0.687 3.485 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.170 1.745 3.220 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.465 1.788 2.016 0.00 0.00 +0.005 A BRANCH 32 37 ATOM 37 S LIG 1 4.820 -1.614 0.172 0.00 0.00 -0.006 S ATOM 38 O LIG 1 3.585 -1.948 -0.506 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 5.554 -2.643 0.888 0.00 0.00 -0.170 OA ATOM 40 C LIG 1 5.942 -0.895 -1.000 0.00 0.00 +0.200 C ENDBRANCH 32 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10