REMARK Name = BDB001183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.686 1.750 0.511 0.00 0.00 +0.106 A ATOM 2 C LIG 1 1.690 0.792 0.687 0.00 0.00 +0.041 A ATOM 3 C LIG 1 2.434 0.795 1.873 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.153 1.740 2.870 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.155 2.699 2.678 0.00 0.00 +0.003 A ATOM 6 C LIG 1 0.421 2.709 1.494 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.508 -0.209 2.133 0.00 0.00 +0.248 C ATOM 8 N LIG 1 4.223 -0.603 1.019 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.028 -0.109 0.146 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.685 -0.580 3.287 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 5.269 -1.557 0.935 0.00 0.00 +0.048 A ATOM 12 C LIG 1 5.918 -1.773 -0.306 0.00 0.00 +0.081 A ATOM 13 C LIG 1 6.955 -2.717 -0.409 0.00 0.00 +0.036 A ATOM 14 C LIG 1 7.346 -3.445 0.710 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 8.614 -4.599 0.580 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 6.715 -3.246 1.932 0.00 0.00 +0.022 A ATOM 17 C LIG 1 5.682 -2.309 2.042 0.00 0.00 +0.025 A BRANCH 12 18 ATOM 18 C LIG 1 5.505 -1.005 -1.513 0.00 0.00 +0.339 C ATOM 19 O LIG 1 4.625 -0.161 -1.542 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 6.199 -1.325 -2.618 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 5.823 -0.756 -3.323 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 S LIG 1 -0.285 1.757 -0.976 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -0.180 3.084 -1.541 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 0.049 0.577 -1.746 0.00 0.00 -0.153 OA BRANCH 22 30 ATOM 25 C LIG 1 -6.710 0.000 -1.244 0.00 0.00 +0.120 A ATOM 26 C LIG 1 -5.534 -0.678 -0.920 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -4.310 0.005 -0.906 0.00 0.00 -0.038 A ATOM 28 C LIG 1 -3.019 -0.683 -0.561 0.00 0.00 +0.052 C ATOM 29 C LIG 1 -2.163 0.254 0.289 0.00 0.00 +0.114 C ATOM 30 N LIG 1 -1.864 1.544 -0.391 0.00 0.00 -0.172 NA ATOM 31 C LIG 1 -2.910 2.057 -1.319 0.00 0.00 +0.144 C ATOM 32 C LIG 1 -4.253 1.368 -1.234 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -5.432 2.040 -1.569 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -6.651 1.359 -1.564 0.00 0.00 +0.046 A BRANCH 25 36 ATOM 35 C LIG 1 -8.082 -1.925 -0.986 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -7.966 -0.541 -1.288 0.00 0.00 -0.495 OA ENDBRANCH 25 36 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 7