REMARK Name = BDB009763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.963 -0.107 -0.799 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -0.127 -0.442 0.145 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.539 -0.097 -0.415 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.596 1.179 -1.273 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.294 1.986 -1.371 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.020 2.821 -0.106 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.893 1.038 -1.590 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.783 1.335 -2.388 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.122 -1.924 0.551 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.175 -2.948 -0.412 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.177 -4.289 -0.023 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.128 -4.617 1.330 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.133 -6.270 1.808 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.073 -3.617 2.297 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.069 -2.275 1.911 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.617 -0.086 0.669 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.599 0.841 1.722 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.591 0.815 2.704 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.547 1.958 3.990 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.613 -0.129 2.655 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.643 -1.056 1.615 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.653 -1.034 0.630 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.330 -0.636 -0.505 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 3.058 0.343 0.412 0.00 0.00 +0.099 A ATOM 25 S LIG 1 4.295 1.412 -0.136 0.00 0.00 -0.079 S ATOM 26 C LIG 1 4.438 2.059 1.441 0.00 0.00 +0.066 A ATOM 27 C LIG 1 3.544 1.436 2.280 0.00 0.00 +0.119 A ATOM 28 N LIG 1 2.756 0.465 1.696 0.00 0.00 -0.250 NA ENDBRANCH 23 24 BRANCH 23 30 ATOM 29 C LIG 1 4.207 -2.109 -1.408 0.00 0.00 +0.006 C ATOM 30 C LIG 1 3.089 -1.130 -1.752 0.00 0.00 +0.026 C ENDBRANCH 23 30 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.363 2.942 -2.593 0.00 0.00 +0.136 C BRANCH 31 32 ATOM 32 C LIG 1 -1.524 3.896 -2.560 0.00 0.00 +0.306 C ATOM 33 O LIG 1 -1.595 4.929 -1.917 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.559 3.487 -3.318 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -3.230 4.194 -3.207 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8