REMARK Name = BDB013638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.993 -1.357 -0.421 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.823 -2.679 -0.851 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -1.960 -3.925 -0.482 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 0.303 -3.042 -1.596 0.00 0.00 +0.020 A ATOM 5 C LIG 1 1.281 -2.097 -1.914 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.151 -0.770 -1.492 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.016 -0.423 -0.735 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.166 -0.902 0.422 0.00 0.00 +0.146 C BRANCH 8 9 ATOM 9 N LIG 1 -2.762 0.376 -0.041 0.00 0.00 -0.172 NA BRANCH 9 10 ATOM 10 S LIG 1 -3.314 1.460 1.135 0.00 0.00 +0.063 S ATOM 11 O LIG 1 -2.389 1.434 2.247 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.641 2.709 0.480 0.00 0.00 -0.153 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.824 0.747 1.689 0.00 0.00 +0.123 A ATOM 14 C LIG 1 -4.808 -0.153 2.741 0.00 0.00 +0.139 A ATOM 15 N LIG 1 -5.928 -0.733 3.234 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -7.104 -0.370 2.671 0.00 0.00 +0.111 A ATOM 17 C LIG 1 -7.214 0.548 1.636 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -6.049 1.126 1.140 0.00 0.00 +0.031 A ENDBRANCH 10 13 ENDBRANCH 9 10 BRANCH 9 20 ATOM 19 C LIG 1 -4.397 -0.744 -1.596 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -3.401 0.381 -1.380 0.00 0.00 +0.106 C ENDBRANCH 9 20 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 21 ATOM 21 C LIG 1 2.205 0.304 -1.773 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 3.167 0.456 -0.593 0.00 0.00 -0.037 A ATOM 23 C LIG 1 4.078 -0.565 -0.257 0.00 0.00 +0.036 A ATOM 24 C LIG 1 4.936 -0.387 0.839 0.00 0.00 +0.113 A ATOM 25 N LIG 1 5.899 -1.210 1.360 0.00 0.00 -0.129 NA ATOM 26 N LIG 1 6.442 -0.599 2.404 0.00 0.00 -0.065 NA ATOM 27 N LIG 1 5.822 0.590 2.542 0.00 0.00 -0.247 N ATOM 28 C LIG 1 6.214 1.468 3.610 0.00 0.00 +0.175 C ATOM 29 C LIG 1 4.869 0.786 1.579 0.00 0.00 +0.089 A ATOM 30 C LIG 1 3.981 1.822 1.282 0.00 0.00 +0.030 A ATOM 31 C LIG 1 3.135 1.629 0.181 0.00 0.00 +0.006 A ENDBRANCH 21 22 BRANCH 21 32 ATOM 32 C LIG 1 2.947 0.113 -3.108 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 3.705 1.355 -3.482 0.00 0.00 +0.306 C ATOM 34 O LIG 1 3.305 2.504 -3.406 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 4.925 1.084 -3.982 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 5.307 1.964 -4.184 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 21 32 ENDBRANCH 6 21 TORSDOF 10