REMARK Name = BDB009841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.937 -1.109 0.275 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -1.630 -1.447 1.009 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.583 -2.428 1.754 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.527 -0.596 0.857 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.540 0.629 0.010 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.788 0.816 -0.911 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.580 -0.478 -1.081 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.335 1.924 0.809 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.356 2.997 0.215 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.526 4.206 0.895 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.008 4.357 2.178 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.214 5.845 3.014 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.676 3.308 2.787 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.851 2.101 2.105 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -1.435 1.410 -2.274 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -0.590 0.746 -3.178 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -0.278 1.324 -4.410 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.772 0.497 -5.495 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -0.804 2.563 -4.764 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.651 3.229 -3.878 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.965 2.656 -2.644 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.125 -3.482 -0.823 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -3.773 -2.409 0.048 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 0.778 -1.124 1.398 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.427 -2.120 0.447 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.885 -2.503 -0.914 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.151 -1.707 -0.818 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 1.762 -0.064 1.893 0.00 0.00 +0.194 C BRANCH 28 29 ATOM 29 S LIG 1 3.123 -0.676 2.863 0.00 0.00 +0.001 S ATOM 30 O LIG 1 2.736 -1.917 3.497 0.00 0.00 -0.169 OA ATOM 31 O LIG 1 3.585 0.435 3.682 0.00 0.00 -0.169 OA BRANCH 29 32 ATOM 32 C LIG 1 4.426 -0.973 1.707 0.00 0.00 +0.123 A ATOM 33 C LIG 1 4.837 -2.262 1.397 0.00 0.00 +0.148 A ATOM 34 F LIG 1 4.232 -3.342 1.907 0.00 0.00 -0.203 F ATOM 35 C LIG 1 5.889 -2.465 0.505 0.00 0.00 +0.040 A ATOM 36 C LIG 1 6.540 -1.373 -0.071 0.00 0.00 +0.003 A ATOM 37 C LIG 1 6.142 -0.075 0.253 0.00 0.00 +0.002 A ATOM 38 C LIG 1 5.091 0.129 1.148 0.00 0.00 +0.030 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 C LIG 1 -3.748 -0.193 1.222 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -5.028 0.335 0.637 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -5.119 1.142 -0.273 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.127 -0.155 1.238 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -6.874 0.283 0.780 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11