REMARK Name = BDB009818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.555 -1.135 0.033 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.706 0.341 0.180 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.085 0.890 -0.266 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.469 0.247 -1.596 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.565 -1.280 -1.488 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.666 -1.817 -2.939 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.317 -1.885 -0.847 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.104 -3.086 -1.037 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.402 0.826 1.601 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.083 0.308 2.714 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.804 0.774 4.002 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.153 1.767 4.187 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.496 2.342 5.771 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.835 2.299 3.095 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.558 1.832 1.808 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.114 2.412 -0.378 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.922 3.152 0.504 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.953 4.545 0.436 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.947 5.432 1.524 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.185 5.224 -0.505 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.377 4.504 -1.384 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.340 3.108 -1.321 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.717 -1.738 0.549 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.588 -4.243 1.325 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.475 -2.767 1.679 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.694 -2.209 -0.561 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 1.867 -1.122 -1.561 0.00 0.00 -0.192 NA ATOM 28 H LIG 1 1.170 -1.175 -2.308 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 3.398 -0.955 -2.265 0.00 0.00 +0.032 S ATOM 30 O LIG 1 3.828 -2.296 -2.601 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.195 0.027 -3.310 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.457 -0.288 -0.987 0.00 0.00 +0.148 C ATOM 33 C LIG 1 4.041 1.092 -0.425 0.00 0.00 +0.028 C ATOM 34 C LIG 1 5.543 1.437 -0.366 0.00 0.00 +0.004 C ATOM 35 C LIG 1 5.755 0.390 -1.481 0.00 0.00 +0.028 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.828 -1.754 -0.728 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.654 -2.103 0.732 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.045 -1.384 1.640 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.041 -3.283 0.958 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.673 -3.717 0.154 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11