REMARK Name = BDB009792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.759 1.401 2.602 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -1.582 1.485 1.289 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.499 1.543 0.182 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.019 2.630 -0.090 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.037 0.355 -0.384 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.615 -0.940 0.041 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.157 -0.809 0.192 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.520 0.255 1.234 0.00 0.00 +0.027 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.254 -2.123 -0.860 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.612 -3.125 -0.386 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.928 -4.229 -1.181 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.383 -4.343 -2.457 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.769 -5.704 -3.434 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.474 -3.361 -2.946 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.789 -2.255 -2.152 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.892 -2.103 0.538 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.494 -2.917 1.611 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.182 -4.098 1.893 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.670 -5.086 3.206 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.277 -4.482 1.125 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.691 -3.676 0.065 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.005 -2.494 -0.225 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 2 23 ATOM 23 C LIG 1 -2.464 2.786 1.204 0.00 0.00 +0.081 C ATOM 24 C LIG 1 -3.478 3.037 2.327 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -2.274 3.919 2.225 0.00 0.00 +0.020 C BRANCH 23 26 ATOM 26 C LIG 1 -2.911 3.214 -0.175 0.00 0.00 +0.312 C ATOM 27 O LIG 1 -3.166 4.362 -0.499 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.090 2.194 -1.038 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -3.365 2.659 -1.857 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 2 23 BRANCH 5 30 ATOM 30 C LIG 1 1.246 0.410 -1.147 0.00 0.00 +0.095 C BRANCH 30 31 ATOM 31 C LIG 1 1.032 1.095 -2.487 0.00 0.00 +0.011 C ATOM 32 C LIG 1 2.125 1.095 -3.532 0.00 0.00 +0.006 C ATOM 33 C LIG 1 0.871 0.308 -3.767 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 2.389 1.095 -0.336 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 N LIG 1 3.672 0.396 -0.551 0.00 0.00 -0.192 NA ATOM 36 H LIG 1 3.800 -0.503 -0.090 0.00 0.00 +0.148 HD BRANCH 35 37 ATOM 37 S LIG 1 5.079 1.308 -0.601 0.00 0.00 +0.032 S ATOM 38 O LIG 1 6.158 0.346 -0.568 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 4.949 2.273 -1.667 0.00 0.00 -0.158 OA BRANCH 37 40 ATOM 40 C LIG 1 5.121 2.265 0.943 0.00 0.00 +0.148 C ATOM 41 C LIG 1 6.462 2.335 1.620 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.383 1.445 2.178 0.00 0.00 +0.029 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 5 30 TORSDOF 11